From b4af0e2eae6d42d42d6b0018eb6b41f10f0d8195 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 30 Apr 2025 13:55:27 +0200
Subject: [PATCH 001/160] Weighted Poisson integration (squashed changes)

clean up code

try better initialisations

rename function with snake_case

clean code

implement laplacian matrix saving

implement ADAM optimizer

Split integrate_potential class to own files
---
 colvartools/poisson_integrator.cpp |  117 ++-
 src/colvargrid.cpp                 |  158 ++--
 src/colvargrid.h                   |   77 +-
 src/colvargrid_integrate.cpp       | 1241 ++++++++++++++++++++++------
 src/colvargrid_integrate.h         |  130 ++-
 5 files changed, 1330 insertions(+), 393 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 5ff2aa92e..50a8fd939 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -1,37 +1,132 @@
 #include <iostream>
 #include <fstream>
+#include <sys/stat.h>
 
 #include "colvargrid.h"
 #include "colvargrid_integrate.h"
 #include "colvarproxy.h"
 
+void saveVectorToCSV(const std::vector<cvm::real>& vec, const std::string& filename) {
+    std::ofstream file(filename);
+    if (!file) {
+        std::cerr << "Error opening file\n";
+        return;
+    }
+
+    for (size_t i = 0; i < vec.size(); ++i) {
+        file << vec[i];
+        if (i != vec.size() - 1) file << ",";  // Separate values with commas
+    }
+    file.close();
+}
 
 int main (int argc, char *argv[]) {
+  bool weighted = true;
+  bool save_divergence = false;
 
   if (argc < 2) {
     std::cerr << "\n\nOne argument needed: gradient multicol file name.\n";
     return 1;
   }
-
   colvarproxy *proxy = new colvarproxy();
   proxy->colvars = new colvarmodule(proxy); // This could be omitted if we used the colvarproxy_stub class
 
   std::string gradfile (argv[1]);
-  std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile);
-  if (cvm::get_error()) { return -1; }
+  std::string countfile;
+  std::shared_ptr<colvar_grid_count> count_ptr;
+
+  // Look for matching count file
+  if (argc == 2) {
+    size_t pos = gradfile.rfind(std::string(".czar.grad"));
+    if (pos != std::string::npos) {
+      countfile = gradfile.substr(0,pos) + ".zcount";
+    } else {
+      pos = gradfile.rfind(std::string(".grad"));
+      if (pos != std::string::npos) {
+        countfile = gradfile.substr(0,pos) + ".count";
+      }
+    }
+  }
+  else if (argc > 2) {
+    countfile = argv[2];
+  }
+  if (countfile.size()) {
+    struct stat buffer;
+    if (stat(countfile.c_str(), &buffer) == 0) {
+      std::cout << "Found associated count file " << countfile << ", reading...\n";
+      count_ptr.reset(new colvar_grid_count(countfile));
+      if (!count_ptr || count_ptr->nd == 0) { // catch constructor failure
+        cvm::error("Error reading count grid.");
+        return cvm::get_error();
+      }
+    }
+  }
+
+  count_ptr->write_multicol("counts.dat");
+
+  std::cout << "Reading gradient file " << gradfile << std::endl;
+  std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile, count_ptr);
+  // std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile);
 
-  int itmax = 10000;
+  if (!grad_ptr || grad_ptr->nd == 0) { // catch constructor failure
+    cvm::error("Error reading gradient grid.");
+    return cvm::get_error();
+  }
+
+  grad_ptr->write_multicol("gradient_in.dat");
+
+  int itmax = 1000;
   cvm::real err;
-  cvm::real tol = 1e-8;
+  cvm::real tol = 2e-3;
 
-  colvargrid_integrate fes(grad_ptr);
-  fes.set_div();
-  fes.integrate(itmax, tol, err);
-  fes.set_zero_minimum();
+  colvargrid_integrate fes(grad_ptr, weighted);
+  fes.prepare_laplacian_calculation();
+  // fes.print_laplacian_preparations();
 
+  // fes.print_laplacian_preparations();
+  if (save_divergence){
+    if (!weighted) {
+      fes.set_div();
+    }
+    else {
+      fes.set_weighted_div();
+      fes.laplacian_weighted<true>(fes.divergence, fes.data);
+      for (size_t i =0; i < itmax; i++) {
+        fes.divergence[i]   = fes.divergence[i] + fes.div_border_supplement[i];
+        if (fes.div_border_supplement[i] > tol) {
+          std::cout << "ola ";
+          std::cout << fes.div_border_supplement[i] << std::endl;
+        }
+      }
+    }
+    colvar_grid_scalar div(fes);
+    div.data = fes.divergence;
+    div.nx = fes.computation_grid->nx;
+    std::cout << div.nx[0] << " " << div.nx[1] << std::endl;
+    div.nt = fes.computation_grid->nt;
+    div.nxc = fes.computation_grid->nxc;
+    div.write_multicol("divergence.dat");
+    std::cout << "\nWriting divergence in multicol format to divergence.dat";
+    saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
+  }
+  // std::vector<cvm::real> laplacian_matrix (fes.computation_grid->nt, 0);
+  // std::vector<cvm::real> test_vector (fes.computation_grid->nt, 1);
+  // std::vector<cvm::real> complete_div (fes.computation_grid->nt, 0);
+  // //
+  // fes.laplacian_weighted<true>(test_vector, laplacian_matrix);
+  // for (int i = 0; i < fes.computation_grid->nt; i++){
+  // complete_div[i] = fes.divergence[i] + fes.div_border_supplement[i];
+  // }
+  // std::cout << fes.divergence.size() << " " << fes.div_border_supplement.size() << std::endl;
+  // saveVectorToCSV(complete_div, "divergence.csv");
+  // // saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
+
+
+  fes.integrate(itmax, tol, err, true);
+  fes.set_zero_minimum();
   if (fes.num_variables() < 3) {
-    std::cout << "\nWriting integrated free energy in multicol format to " + gradfile + ".int\n";
-    fes.write_multicol(std::string(gradfile + ".int"), "integrated free energy");
+    std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
+    fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
   } else { // Write 3D grids to more convenient DX format
     std::cout << "\nWriting integrated free energy in OpenDX format to " + gradfile + ".int.dx\n";
     fes.write_opendx(std::string(gradfile + ".int.dx"), "integrated free energy");
diff --git a/src/colvargrid.cpp b/src/colvargrid.cpp
index 354b95f8a..aadbd80fa 100644
--- a/src/colvargrid.cpp
+++ b/src/colvargrid.cpp
@@ -9,20 +9,18 @@
 
 #include <ctime>
 
-#include "colvarmodule.h"
-#include "colvarvalue.h"
-#include "colvarparse.h"
 #include "colvar.h"
 #include "colvargrid.h"
 #include "colvargrid_def.h"
+#include "colvarmodule.h"
+#include "colvarparse.h"
+#include "colvarvalue.h"
 
+#include <fstream>
+#include <sstream>
 
-
-colvar_grid_count::colvar_grid_count()
-  : colvar_grid<size_t>()
-{
-  mult = 1;
-}
+// #include <algorithm>
+#include <iostream>
 
 colvar_grid_count::colvar_grid_count(std::vector<colvar *>  &colvars,
                                      std::string config)
@@ -34,6 +32,11 @@ colvar_grid_count::colvar_grid_count(std::vector<colvar *>  &colvars,
   : colvar_grid<size_t>(colvars, 0, 1, false, params)
 {}
 
+colvar_grid_count::colvar_grid_count(std::string &filename)
+: colvar_grid<size_t>(filename, 1)
+{
+}
+
 std::string colvar_grid_count::get_state_params() const
 {
   return colvar_grid<size_t>::get_state_params();
@@ -45,22 +48,22 @@ int colvar_grid_count::parse_params(std::string const &conf,
   return colvar_grid<size_t>::parse_params(conf, parse_mode);
 }
 
-std::istream & colvar_grid_count::read_restart(std::istream &is)
+std::istream &colvar_grid_count::read_restart(std::istream &is)
 {
   return colvar_grid<size_t>::read_restart(is);
 }
 
-cvm::memory_stream & colvar_grid_count::read_restart(cvm::memory_stream &is)
+cvm::memory_stream &colvar_grid_count::read_restart(cvm::memory_stream &is)
 {
   return colvar_grid<size_t>::read_restart(is);
 }
 
-std::ostream & colvar_grid_count::write_restart(std::ostream &os)
+std::ostream &colvar_grid_count::write_restart(std::ostream &os)
 {
   return colvar_grid<size_t>::write_restart(os);
 }
 
-cvm::memory_stream & colvar_grid_count::write_restart(cvm::memory_stream &os)
+cvm::memory_stream &colvar_grid_count::write_restart(cvm::memory_stream &os)
 {
   return colvar_grid<size_t>::write_restart(os);
 }
@@ -86,48 +89,41 @@ cvm::memory_stream &colvar_grid_count::write_raw(cvm::memory_stream &os,
   return colvar_grid<size_t>::write_raw(os, buf_size);
 }
 
-std::istream & colvar_grid_count::read_multicol(std::istream &is, bool add)
+std::istream &colvar_grid_count::read_multicol(std::istream &is, bool add)
 {
   return colvar_grid<size_t>::read_multicol(is, add);
 }
 
-int colvar_grid_count::read_multicol(std::string const &filename,
-                                     std::string description,
-                                     bool add)
+int colvar_grid_count::read_multicol(std::string const &filename, std::string description, bool add)
 {
   return colvar_grid<size_t>::read_multicol(filename, description, add);
 }
 
-std::ostream & colvar_grid_count::write_multicol(std::ostream &os) const
+std::ostream &colvar_grid_count::write_multicol(std::ostream &os) const
 {
   return colvar_grid<size_t>::write_multicol(os);
 }
 
-int colvar_grid_count::write_multicol(std::string const &filename,
-                                      std::string description) const
+int colvar_grid_count::write_multicol(std::string const &filename, std::string description) const
 {
   return colvar_grid<size_t>::write_multicol(filename, description);
 }
 
-std::ostream & colvar_grid_count::write_opendx(std::ostream &os) const
+std::ostream &colvar_grid_count::write_opendx(std::ostream &os) const
 {
   return colvar_grid<size_t>::write_opendx(os);
 }
 
-int colvar_grid_count::write_opendx(std::string const &filename,
-                                    std::string description) const
+int colvar_grid_count::write_opendx(std::string const &filename, std::string description) const
 {
   return colvar_grid<size_t>::write_opendx(filename, description);
 }
 
 
-
-colvar_grid_scalar::colvar_grid_scalar()
-  : colvar_grid<cvm::real>(), samples(NULL)
-{}
+colvar_grid_scalar::colvar_grid_scalar() : colvar_grid<cvm::real>(), samples(NULL) {}
 
 colvar_grid_scalar::colvar_grid_scalar(colvar_grid_scalar const &g)
-  : colvar_grid<cvm::real>(g), samples(NULL)
+    : colvar_grid<cvm::real>(g), samples(NULL)
 {
 }
 
@@ -155,7 +151,7 @@ std::string colvar_grid_scalar::get_state_params() const
 }
 
 int colvar_grid_scalar::parse_params(std::string const &conf,
-                                    colvarparse::Parse_Mode const parse_mode)
+                                     colvarparse::Parse_Mode const parse_mode)
 {
   return colvar_grid<cvm::real>::parse_params(conf, parse_mode);
 }
@@ -201,36 +197,33 @@ cvm::memory_stream &colvar_grid_scalar::write_raw(cvm::memory_stream &os,
   return colvar_grid<cvm::real>::write_raw(os, buf_size);
 }
 
-std::istream & colvar_grid_scalar::read_multicol(std::istream &is, bool add)
+std::istream &colvar_grid_scalar::read_multicol(std::istream &is, bool add)
 {
   return colvar_grid<cvm::real>::read_multicol(is, add);
 }
 
-int colvar_grid_scalar::read_multicol(std::string const &filename,
-                                      std::string description,
+int colvar_grid_scalar::read_multicol(std::string const &filename, std::string description,
                                       bool add)
 {
   return colvar_grid<cvm::real>::read_multicol(filename, description, add);
 }
 
-std::ostream & colvar_grid_scalar::write_multicol(std::ostream &os) const
+std::ostream &colvar_grid_scalar::write_multicol(std::ostream &os) const
 {
   return colvar_grid<cvm::real>::write_multicol(os);
 }
 
-int colvar_grid_scalar::write_multicol(std::string const &filename,
-                                       std::string description) const
+int colvar_grid_scalar::write_multicol(std::string const &filename, std::string description) const
 {
   return colvar_grid<cvm::real>::write_multicol(filename, description);
 }
 
-std::ostream & colvar_grid_scalar::write_opendx(std::ostream &os) const
+std::ostream &colvar_grid_scalar::write_opendx(std::ostream &os) const
 {
   return colvar_grid<cvm::real>::write_opendx(os);
 }
 
-int colvar_grid_scalar::write_opendx(std::string const &filename,
-                                     std::string description) const
+int colvar_grid_scalar::write_opendx(std::string const &filename, std::string description) const
 {
   return colvar_grid<cvm::real>::write_opendx(filename, description);
 }
@@ -240,7 +233,8 @@ cvm::real colvar_grid_scalar::maximum_value() const
 {
   cvm::real max = data[0];
   for (size_t i = 0; i < nt; i++) {
-    if (data[i] > max) max = data[i];
+    if (data[i] > max)
+      max = data[i];
   }
   return max;
 }
@@ -250,7 +244,8 @@ cvm::real colvar_grid_scalar::minimum_value() const
 {
   cvm::real min = data[0];
   for (size_t i = 0; i < nt; i++) {
-    if (data[i] < min) min = data[i];
+    if (data[i] < min)
+      min = data[i];
   }
   return min;
 }
@@ -260,13 +255,14 @@ cvm::real colvar_grid_scalar::minimum_pos_value() const
   cvm::real minpos = data[0];
   size_t i;
   for (i = 0; i < nt; i++) {
-    if(data[i] > 0) {
+    if (data[i] > 0) {
       minpos = data[i];
       break;
     }
   }
   for (i = 0; i < nt; i++) {
-    if (data[i] > 0 && data[i] < minpos) minpos = data[i];
+    if (data[i] > 0 && data[i] < minpos)
+      minpos = data[i];
   }
   return minpos;
 }
@@ -289,7 +285,7 @@ cvm::real colvar_grid_scalar::entropy() const
 {
   cvm::real sum = 0.0;
   for (size_t i = 0; i < nt; i++) {
-    if (data[i] >0) {
+    if (data[i] > 0) {
       sum += -1.0 * data[i] * cvm::logn(data[i]);
     }
   }
@@ -300,13 +296,14 @@ cvm::real colvar_grid_scalar::entropy() const
   return bin_volume * sum;
 }
 
+
 /// \brief Return the RMSD between this grid's data and another one
 /// Grids must have the same dimensions.
 cvm::real colvar_grid_scalar::grid_rmsd(colvar_grid_scalar const &other_grid) const
 {
   if (other_grid.data.size() != this->data.size()) {
     cvm::error("Error: trying to subtract two grids with "
-                "different size.\n");
+               "different size.\n");
     return -1.;
   }
 
@@ -317,18 +314,18 @@ cvm::real colvar_grid_scalar::grid_rmsd(colvar_grid_scalar const &other_grid) co
       size_t n = samples->get_value(i);
       cvm::real us = n ? data[i] / n : 0.0;
       n = other_grid.samples->get_value(i);
-      cvm::real them = n ? other_grid.data[i ] / n : 0.0;
+      cvm::real them = n ? other_grid.data[i] / n : 0.0;
       cvm::real d = us - them;
-      sum2 += d*d;
+      sum2 += d * d;
     }
   } else {
     for (size_t i = 0; i < data.size(); i++) {
       cvm::real d = other_grid.data[i] - data[i];
-      sum2 += d*d;
+      sum2 += d * d;
     }
   }
 
-  return sqrt(sum2/this->data.size());
+  return sqrt(sum2 / this->data.size());
 }
 
 
@@ -337,18 +334,6 @@ colvar_grid_gradient::colvar_grid_gradient()
 {}
 
 
-// colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars, std::string config)
-//   : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, nullptr, config), samples(NULL)
-// {}
-
-// colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars,
-//                                            std::shared_ptr<colvar_grid_count> samples_in)
-//   : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, samples_in), samples(samples_in)
-// {
-//   if (samples_in)
-//     samples_in->has_parent_data = true;
-// }
-
 colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars,
                                            std::shared_ptr<colvar_grid_count> samples_in,
                                            std::shared_ptr<const colvar_grid_params> params,
@@ -359,11 +344,19 @@ colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars,
     samples_in->has_parent_data = true;
 }
 
-
-colvar_grid_gradient::colvar_grid_gradient(std::string const &filename)
+colvar_grid_gradient::colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_count> samples_in)
   : colvar_grid<cvm::real>(filename, 0),
-    samples(nullptr)
-{
+    samples(samples_in)
+{
+  // We have called the colvar_grid constructor, which doesn't know about samples
+  if (samples) {
+    // Need to multiply by weights
+    for (size_t i = 0; i < samples->data.size(); i++) {
+      for (size_t a = 0; a < nd; a++) {
+        data[i*nd+a] *= samples->data[i];
+      }
+    }
+  }
 }
 
 std::string colvar_grid_gradient::get_state_params() const
@@ -418,36 +411,33 @@ cvm::memory_stream &colvar_grid_gradient::write_raw(cvm::memory_stream &os,
   return colvar_grid<cvm::real>::write_raw(os, buf_size);
 }
 
-std::istream & colvar_grid_gradient::read_multicol(std::istream &is, bool add)
+std::istream &colvar_grid_gradient::read_multicol(std::istream &is, bool add)
 {
   return colvar_grid<cvm::real>::read_multicol(is, add);
 }
 
-int colvar_grid_gradient::read_multicol(std::string const &filename,
-                                        std::string description,
+int colvar_grid_gradient::read_multicol(std::string const &filename, std::string description,
                                         bool add)
 {
   return colvar_grid<cvm::real>::read_multicol(filename, description, add);
 }
 
-std::ostream & colvar_grid_gradient::write_multicol(std::ostream &os) const
+std::ostream &colvar_grid_gradient::write_multicol(std::ostream &os) const
 {
   return colvar_grid<cvm::real>::write_multicol(os);
 }
 
-int colvar_grid_gradient::write_multicol(std::string const &filename,
-                                         std::string description) const
+int colvar_grid_gradient::write_multicol(std::string const &filename, std::string description) const
 {
   return colvar_grid<cvm::real>::write_multicol(filename, description);
 }
 
-std::ostream & colvar_grid_gradient::write_opendx(std::ostream &os) const
+std::ostream &colvar_grid_gradient::write_opendx(std::ostream &os) const
 {
   return colvar_grid<cvm::real>::write_opendx(os);
 }
 
-int colvar_grid_gradient::write_opendx(std::string const &filename,
-                                       std::string description) const
+int colvar_grid_gradient::write_opendx(std::string const &filename, std::string description) const
 {
   return colvar_grid<cvm::real>::write_opendx(filename, description);
 }
@@ -487,22 +477,20 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os)
       integral += (value(ix) - corr) * cv[0]->width;
     }
 
-    if ( integral < min ) min = integral;
+    if (integral < min)
+      min = integral;
     int_vals.push_back(integral);
   }
 
   bin = 0.0;
-  for ( int i = 0; i < nx[0]; i++, bin += 1.0 ) {
+  for (int i = 0; i < nx[0]; i++, bin += 1.0) {
     os << std::setw(10) << cv[0]->lower_boundary.real_value + cv[0]->width * bin << " "
-       << std::setw(cvm::cv_width)
-       << std::setprecision(cvm::cv_prec)
-       << int_vals[i] - min << "\n";
+       << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << int_vals[i] - min << "\n";
   }
 
   os << std::setw(10) << cv[0]->lower_boundary.real_value + cv[0]->width * bin << " "
-     << std::setw(cvm::cv_width)
-     << std::setprecision(cvm::cv_prec)
-     << int_vals[nx[0]] - min << "\n";
+     << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << int_vals[nx[0]] - min
+     << "\n";
 
   return;
 }
@@ -514,13 +502,13 @@ cvm::real colvar_grid_gradient::grid_rmsd(colvar_grid_gradient const &other_grid
 {
   if (other_grid.multiplicity() != this->multiplicity()) {
     cvm::error("Error: trying to subtract two grids with "
-                "different multiplicity.\n");
+               "different multiplicity.\n");
     return -1.;
   }
 
   if (other_grid.data.size() != this->data.size()) {
     cvm::error("Error: trying to subtract two grids with "
-                "different size.\n");
+               "different size.\n");
     return -1.;
   }
 
@@ -530,9 +518,9 @@ cvm::real colvar_grid_gradient::grid_rmsd(colvar_grid_gradient const &other_grid
   for (ix = new_index(); index_ok(ix); incr(ix)) {
     for (imult = 0; imult < this->multiplicity(); imult++) {
       cvm::real d = this->value_output(ix, imult) - other_grid.value_output(ix, imult);
-      sum2 += d*d;
+      sum2 += d * d;
     }
   }
-  return sqrt(sum2/this->data.size());
+  return sqrt(sum2 / this->data.size());
 }
 
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 9d5822e07..22d74ccdc 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -17,6 +17,7 @@
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarparse.h"
+#include "colvarproxy.h"
 
 
 /// \brief Unified base class for grid of values of a function of several collective
@@ -1016,6 +1017,8 @@ class colvar_grid_count : public colvar_grid<size_t>
   colvar_grid_count(std::vector<colvar *>  &colvars,
                     std::string            config);
 
+  colvar_grid_count(std::string &filename);
+
   /// Increment the counter at given position
   inline void incr_count(std::vector<int> const &ix)
   {
@@ -1187,32 +1190,34 @@ class colvar_grid_count : public colvar_grid<size_t>
   inline cvm::real log_gradient_finite_diff(const std::vector<int> &ix0,
                                             int n = 0, int offset = 0)
   {
-    cvm::real A0, A1, A2;
+    cvm::real Am1, A0, A1, A2; // values at locations -1, 0, +1, +2
     std::vector<int> ix = ix0;
 
     // TODO this can be rewritten more concisely with wrap_edge()
     if (periodic[n]) {
       ix[n]--; wrap(ix);
-      A0 = value(ix) + offset;
-      ix = ix0;
+      Am1 = value(ix) + offset;
+      ix = ix0; wrap(ix);
+      A0 = value(ix) + offset; // Used just to detect gaps
       ix[n]++; wrap(ix);
       A1 = value(ix) + offset;
-      if (A0 * A1 == 0) {
-        return 0.; // can't handle empty bins
+      if (Am1 * A0 * A1 == 0) {
+        return 0.; // can't handle 0, and don't compute derivative over a gap
       } else {
-        return (cvm::logn(A1) - cvm::logn(A0))
+        return (cvm::logn(A1) - cvm::logn(Am1))
           / (widths[n] * 2.);
       }
     } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
       ix[n]--;
-      A0 = value(ix) + offset;
+      Am1 = value(ix) + offset;
       ix = ix0;
+      A0 = value(ix) + offset;
       ix[n]++;
       A1 = value(ix) + offset;
-      if (A0 * A1 == 0) {
-        return 0.; // can't handle empty bins
+      if (Am1 * A0 * A1 == 0) {
+        return 0.; // can't handle 0, and don't compute derivative over a gap
       } else {
-        return (cvm::logn(A1) - cvm::logn(A0))
+        return (cvm::logn(A1) - cvm::logn(Am1))
           / (widths[n] * 2.);
       }
     } else {
@@ -1223,7 +1228,7 @@ class colvar_grid_count : public colvar_grid<size_t>
       ix[n] += increment; A1 = value(ix) + offset;
       ix[n] += increment; A2 = value(ix) + offset;
       if (A0 * A1 * A2 == 0) {
-        return 0.; // can't handle empty bins
+        return 0.; // can't handle 0
       } else {
         return (-1.5 * cvm::logn(A0) + 2. * cvm::logn(A1)
           - 0.5 * cvm::logn(A2)) * increment / widths[n];
@@ -1238,31 +1243,33 @@ class colvar_grid_count : public colvar_grid<size_t>
   inline cvm::real gradient_finite_diff(const std::vector<int> &ix0,
                                         int n = 0)
   {
-    cvm::real A0, A1, A2;
+    cvm::real Am1, A0, A1, A2;
     std::vector<int> ix = ix0;
 
     // FIXME this can be rewritten more concisely with wrap_edge()
     if (periodic[n]) {
       ix[n]--; wrap(ix);
-      A0 = value(ix);
-      ix = ix0;
+      Am1 = value(ix);
+      ix = ix0; wrap(ix);
+      A0 = value(ix); // Used just to detect gaps
       ix[n]++; wrap(ix);
       A1 = value(ix);
-      if (A0 * A1 == 0) {
+      if (Am1 * A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (A1 - A0) / (widths[n] * 2.);
+        return (A1 - Am1) / (widths[n] * 2.);
       }
     } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
       ix[n]--;
-      A0 = value(ix);
+      Am1 = value(ix);
       ix = ix0;
+      A0 = value(ix);
       ix[n]++;
       A1 = value(ix);
-      if (A0 * A1 == 0) {
+      if (Am1 * A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (A1 - A0) / (widths[n] * 2.);
+        return (A1 - Am1) / (widths[n] * 2.);
       }
     } else {
       // edge: use 2nd order derivative
@@ -1285,7 +1292,7 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
 
   /// \brief Provide the associated sample count by which each binned value
   /// should be divided
-  colvar_grid_count *samples;
+  std::shared_ptr<colvar_grid_count> samples;
 
   /// Default constructor
   colvar_grid_scalar();
@@ -1486,31 +1493,33 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
   inline cvm::real gradient_finite_diff(const std::vector<int> &ix0,
                                         int n = 0)
   {
-    cvm::real A0, A1, A2;
+    cvm::real Am1, A0, A1, A2;
     std::vector<int> ix = ix0;
 
     // FIXME this can be rewritten more concisely with wrap_edge()
     if (periodic[n]) {
       ix[n]--; wrap(ix);
-      A0 = value(ix);
-      ix = ix0;
+      Am1 = value(ix);
+      ix = ix0; wrap(ix);
+      A0 = value(ix); // Used just to detect gaps
       ix[n]++; wrap(ix);
       A1 = value(ix);
-      if (A0 * A1 == 0) {
+      if (Am1 * A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (A1 - A0) / (widths[n] * 2.);
+        return (A1 - Am1) / (widths[n] * 2.);
       }
     } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
       ix[n]--;
-      A0 = value(ix);
+      Am1 = value(ix);
       ix = ix0;
+      A0 = value(ix);
       ix[n]++;
       A1 = value(ix);
-      if (A0 * A1 == 0) {
+      if (Am1 * A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return cvm::real(A1 - A0) / (widths[n] * 2.);
+        return (A1 - Am1) / (widths[n] * 2.);
       }
     } else {
       // edge: use 2nd order derivative
@@ -1519,8 +1528,8 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
       A0 = value(ix);
       ix[n] += increment; A1 = value(ix);
       ix[n] += increment; A2 = value(ix);
-      return (-1.5 * cvm::real(A0) + 2. * cvm::real(A1)
-          - 0.5 * cvm::real(A2)) * increment / widths[n];
+      return (-1.5 * A0 + 2. * A1
+          - 0.5 * A2) * increment / widths[n];
     }
   }
 
@@ -1558,6 +1567,7 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
     }
     if (add) {
       if (samples)
+        // Special case if samples == 0 and value != 0
         data[address(ix)] += new_value * samples->new_value(ix);
       else
         data[address(ix)] += new_value;
@@ -1617,7 +1627,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   //                      std::string config = std::string());
 
   /// Constructor from a multicol file
-  colvar_grid_gradient(std::string const &filename);
+  colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_count> samples_in = nullptr);
 
   /// Constructor from a vector of colvars and a pointer to the count grid
   colvar_grid_gradient(std::vector<colvar *> &colvars,
@@ -1783,6 +1793,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     return fact * data[address(ix)];
   }
 
+
   /// \brief Obtain the vector value of the function at ix divided by its
   /// number of samples (if the count grid is defined), possibly smoothed
   /// by a ramp function going from 0 to 1 between minSamples and fullSamples.
@@ -1801,7 +1812,6 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     } else {
       fact = weight > 0. ? 1. / weight : 0.;
     }
-
     cvm::real *p = &(data[address(ix)]);
 
     for (size_t imult = 0; imult < mult; imult++) {
@@ -1857,5 +1867,4 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
 };
 
-#endif
-
+ #endif
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 9d4828eac..9468bf6a9 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1,9 +1,22 @@
 #include "colvargrid_integrate.h"
-
 #include <iostream>
 #include <iomanip>
 
 
+// Helper function to print vector<int>
+std::string vec_to_string(const std::vector<int> &vec)
+{
+  std::ostringstream oss;
+  oss << "[";
+  for (size_t i = 0; i < vec.size(); ++i) {
+    oss << vec[i];
+    if (i < vec.size() - 1)
+      oss << ", ";
+  }
+  oss << "]";
+  return oss.str();
+};
+
 colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
                                          std::shared_ptr<colvar_grid_gradient> gradients)
   : colvar_grid_scalar(colvars, gradients, true),
@@ -20,55 +33,73 @@ colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
     // Compute inverse of Laplacian diagonal for Jacobi preconditioning
     // For now all code related to preconditioning is commented out
     // until a method better than Jacobi is implemented
-//     cvm::log("Preparing inverse diagonal for preconditioning...\n");
-//     inv_lap_diag.resize(nt);
-//     std::vector<cvm::real> id(nt), lap_col(nt);
-//     for (int i = 0; i < nt; i++) {
-//       if (i % (nt / 100) == 0)
-//         cvm::log(cvm::to_str(i));
-//       id[i] = 1.;
-//       atimes(id, lap_col);
-//       id[i] = 0.;
-//       inv_lap_diag[i] = 1. / lap_col[i];
-//     }
-//     cvm::log("Done.\n");
+    //     cvm::log("Preparing inverse diagonal for preconditioning...\n");
+    //     inv_lap_diag.resize(nt);
+    //     std::vector<cvm::real> id(nt), lap_col(nt);
+    //     for (size_t i = 0; i < nt; i++) {
+    //       if (i % (nt / 100) == 0)
+    //         cvm::log(cvm::to_str(i));
+    //       id[i] = 1.;
+    //       atimes(id, lap_col);
+    //       id[i] = 0.;
+    //       inv_lap_diag[i] = 1. / lap_col[i];
+    //     }
+    //     cvm::log("Done.\n");
   }
 }
 
 
-colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients)
-  : b_smoothed(false),
-    gradients(gradients)
+colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted)
+    : b_smoothed(false), gradients(gradients)
 {
   nd = gradients->num_variables();
   nx = gradients->number_of_points_vec();
   widths = gradients->widths;
   periodic = gradients->periodic;
-
+  weighted = is_weighted;
+  init_computation_nx_nt();
   // Expand grid by 1 bin in non-periodic dimensions
-  for (size_t i = 0; i < nd; i++ ) {
-    if (!periodic[i]) nx[i]++;
+  for (size_t i = 0; i < nd; i++) {
+    if (!periodic[i])
+      nx[i]++;
     // Shift the grid by half the bin width (values at edges instead of center of bins)
     lower_boundaries.push_back(gradients->lower_boundaries[i].real_value - 0.5 * widths[i]);
   }
-
   setup(nx);
-
-  if (nd > 1) {
-    divergence.resize(nt);
+  if (nd > 1 || weighted) {
+    divergence.resize(computation_nt);
+  }
+  if (weighted) {
+    div_border_supplement.resize(computation_nt);
+    prepare_divergence_calculation();
+    prepare_laplacian_calculation();
+  }
+  need_to_extrapolate_weighted_solution = false;
+  for (size_t i = 0; i < nd; i++) {
+    if (!periodic[i]) need_to_extrapolate_weighted_solution = true;
+  }
+  if (!weighted || !need_to_extrapolate_weighted_solution) {
+    computation_grid = this;
   }
+  else {
+    computation_grid->periodic = periodic;
+    computation_grid->setup(computation_nx);
+  }
+
+
 }
 
 
-int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::real & err, bool verbose)
+int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::real &err,
+                                   bool verbose)
 {
   int iter = 0;
 
-  if (nd == 1) {
+  if (nd == 1 && !weighted) {
 
     cvm::real sum = 0.0;
     cvm::real corr;
-    if ( periodic[0] ) {
+    if (periodic[0]) {
       corr = gradients->average(); // Enforce PBC by subtracting average gradient
     } else {
       corr = 0.0;
@@ -87,10 +118,116 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
     }
 
   } else if (nd <= 3) {
-
-    nr_linbcg_sym(divergence, data, tol, itmax, iter, err);
+    if (weighted){
+      // // find a nice first starting point
+      // divergence.resize(nt);
+      // set_div();
+      // size_t actual_computation_nt = computation_nt;
+      // computation_nt = nt;
+      // nr_linbcg_sym(false, divergence, data, 1e-3, 50, iter, err);
+      // for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
+      //   bool to_be_considered = true;
+      //   std::vector<int> smaller_grid_index = ix;
+      //   for (size_t i = 0; i < nd; i++) {
+      //     if (ix[i] == 0 or ix[i] == nx[i] - 1) {
+      //       to_be_considered = false;
+      //       break;
+      //     }
+      //     else
+      //       smaller_grid_index[i] -= 1;
+      //   }
+      //   if (to_be_considered) {
+      //     computation_grid->data[computation_grid->address(smaller_grid_index)] = data[address(ix)];
+      //   }
+      // }
+      divergence.clear();
+      // computation_nt = actual_computation_nt;
+      // std::cout<< computation_nt << "\n";
+      divergence.resize(computation_nt);
+      set_weighted_div();
+      // TODO: check why it doesn't work when replacing data by computation_grid->data (this was segmentation error)
+      // or data or if i use a temporary vector to store this useless laplacian calculation (probably ill-conditionned).
+      std::vector<cvm::real> temp = divergence;
+      std::vector<cvm::real> temp2(computation_grid->data);
+      laplacian_weighted<true>(divergence, temp2);
+      temp.clear();
+      temp2.clear();
+      for (size_t i = 0; i < computation_nt; i++){
+        divergence[i] += div_border_supplement[i];
+      }
+      div_border_supplement.clear();
+    }
+    else {
+      set_div();
+    }
+    optimize_adam(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
     if (verbose)
       cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
+    if (weighted && need_to_extrapolate_weighted_solution) {
+      std::cout << "extrapolating potential" << std::endl;
+      extrapolate_potential();
+      std::cout << "potential extrapolated" << std::endl;
+    }
+
+    // // DEBUG ###########################
+    // auto backup = data;
+    // data = divergence;
+    // std::ofstream os("div.dat");
+    // write_multicol(os);
+    // os.close();
+    // data = weights;
+    // os.open("weights.dat");
+    // write_multicol(os);
+    // os.close();
+    // data = backup;
+    // // DEBUG 2 ###########################
+    // // Compute terms of the Laplacian matrix
+    // std::vector<cvm::real> lap_mat(nt, 0.);
+
+    // std::vector<size_t> cols = {0, 1, 2, 3, 4, 5, nt - 6, nt - 5, nt - 4, nt - 3, nt - 2, nt - 1};
+
+    // for (size_t i = 0; i < cols.size(); i++) {
+    //   this->reset();
+    //   data[cols[i]] = 1.;
+    //   laplacian_weighted<true>(data, lap_mat);
+    //   printf("Col  %3li  | ", cols[i]);
+    //   for (size_t j = 0; j < cols.size(); j++) {
+    //     printf(" %6.1f", lap_mat[cols[j]]);
+    //   }
+    //   printf("\n");
+    // }
+    // DEBUG 2 ###########################
+
+
+    // DEBUG ###########################
+    // auto backup = data;
+    // data = divergence;
+    // std::ofstream os("div.dat");
+    // write_multicol(os);
+    // os.close();
+    // data = weights;
+    // os.open("weights.dat");
+    // write_multicol(os);
+    // os.close();
+    // data = backup;
+    // DEBUG 2 ###########################
+    // Compute terms of the Laplacian matrix
+    // std::vector<cvm::real> lap_mat(nt, 0.);
+
+    // std::vector<size_t> cols = { 0, 1, 2, 3, 4, 5, nt-6, nt-5, nt-4, nt-3, nt-2, nt-1 };
+
+    // for (size_t i = 0; i < cols.size(); i++) {
+    //   this->reset();
+    //   data[cols[i]] = 1.;
+    //   laplacian_weighted<true>(data, lap_mat);
+    //   printf("Col  %3li  | ", cols[i]);
+    //   for (size_t j = 0; j < cols.size(); j++) {
+    //     printf(" %6.1f", lap_mat[cols[j]]);
+    //   }
+    //   printf("\n");
+    // }
+    // DEBUG 2 ###########################
+
 
   } else {
     cvm::error("Cannot integrate PMF in dimension > 3\n");
@@ -102,12 +239,53 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
 
 void colvargrid_integrate::set_div()
 {
-  if (nd == 1) return;
+  if (nd == 1)
+    return;
+
   for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
-    update_div_local(ix);
+      update_div_local(ix);
   }
 }
 
+void colvargrid_integrate::set_weighted_div()
+  {
+    sum_count = 0;
+    std::vector<int> max_position;
+    std::vector<int> min_position;
+    sorted_counts = {};
+
+    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
+      size_t count = gradients->samples->value(ix);
+      if (count > 0){
+        insert_into_sorted_list<size_t>(sorted_counts, count);
+      }
+    }
+
+    upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
+    lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
+    sorted_counts.clear();
+    size_t n_points = 0;
+    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
+      size_t count = gradients->samples->value(ix);
+      if (count < lower_threshold_count){
+        sum_count += lower_threshold_count;
+      }
+      else if(count > upper_threshold_count){
+        sum_count += upper_threshold_count;
+      }
+      else{
+        sum_count += count;
+      }
+      n_points++;
+    }
+    m = static_cast<double>(sum_count)/ n_points / 1.5;
+    std::cout << "mean: " << m * 1.5 << " lower_threshold: " << lower_threshold_count<< " upper threshold:" << upper_threshold_count << std::endl;
+    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+        computation_grid->incr(ix)) {
+      update_weighted_div_local(ix);
+    }
+
+  }
 
 void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0)
 {
@@ -147,7 +325,7 @@ void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0)
 }
 
 
-void colvargrid_integrate::get_grad(cvm::real * g, std::vector<int> &ix)
+size_t colvargrid_integrate::get_grad(cvm::real * g, std::vector<int> &ix)
 {
   size_t i;
   bool edge = gradients->wrap_detect_edge(ix); // Detect edge if non-PBC
@@ -156,10 +334,21 @@ void colvargrid_integrate::get_grad(cvm::real * g, std::vector<int> &ix)
     for ( i = 0; i<nd; i++ ) {
           g[i] = 0.0;
     }
-    return;
+    return 0;
   }
 
   gradients->vector_value_smoothed(ix, g, b_smoothed);
+  if (gradients->samples)
+    return gradients->samples->value(ix);
+  else
+    return 0;
+}
+
+
+size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> &ix){
+  size_t count = gradients->samples->value(ix);
+  gradients->vector_value(ix, g);
+  return count;
 }
 
 
@@ -213,14 +402,59 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
 }
 
 
+inline size_t min(size_t a, size_t b) { return a < b ? a : b; }
+
+void colvargrid_integrate::prepare_divergence_calculation()
+{
+  surrounding_points_relative_positions.clear();
+  size_t n_combinations = pow(2, nd);
+  for (size_t i = 0; i < n_combinations; i++) {
+    std::string binary = convert_base_two(i, nd);
+    std::vector<int> surrounding_point_relative_position = {};
+    for (char move_j : binary) {
+      surrounding_point_relative_position.push_back(move_j - '0');
+    }
+    surrounding_points_relative_positions.push_back(surrounding_point_relative_position);
+  }
+}
+
+void colvargrid_integrate::update_weighted_div_local(const std::vector<int> &ix0)
+/*
+Updates the divergence at the point ix0
+*/
+{
+  const size_t linear_index = computation_grid->address(ix0);
+  cvm::real div_at_point = 0;
+  for (std::vector<int> surrounding_point_relative_position :
+        surrounding_points_relative_positions) {
+    std::vector<int> surrounding_point_coordinates = ix0;
+    std::vector<cvm::real> gradient_at_surrounding_point(0, nd);
+    for (size_t i = 0; i < nd; i++) {
+      surrounding_point_coordinates[i] += surrounding_point_relative_position[i];
+    }
+
+    gradients->wrap_detect_edge(surrounding_point_coordinates);
+    get_regularized_F(gradient_at_surrounding_point, surrounding_point_coordinates);
+    cvm::real weight = get_regularized_weight(surrounding_point_coordinates);
+
+    for (size_t i = 0; i < nd; i++) {
+      div_at_point +=
+           pow(-1, surrounding_point_relative_position[i] + 1) * gradient_at_surrounding_point[i] * weight / widths[i];
+    }
+  }
+  divergence[linear_index] =
+        div_at_point / pow(2, nd - 1);
+
+}
+
 /// Multiplication by sparse matrix representing Laplacian
 /// NOTE: Laplacian must be symmetric for solving with CG
-void colvargrid_integrate::atimes(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA)
+void colvargrid_integrate::laplacian(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA)
 {
   if (nd == 2) {
     // DIMENSION 2
 
-    size_t index, index2;
+    size_t li, li2;
     int i, j;
     cvm::real fact;
     const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
@@ -229,9 +463,9 @@ void colvargrid_integrate::atimes(const std::vector<cvm::real> &A, std::vector<c
     const int w = nx[0];
     // offsets for 4 reference points of the Laplacian stencil
     int xm = -h;
-    int xp =  h;
+    int xp = h;
     int ym = -1;
-    int yp =  1;
+    int yp = 1;
 
     // NOTE on performance: this version is slightly sub-optimal because
     // it contains two double loops on the core of the array (for x and y terms)
@@ -242,123 +476,123 @@ void colvargrid_integrate::atimes(const std::vector<cvm::real> &A, std::vector<c
 
 
     // All x components except on x edges
-    index = h; // Skip first column
+    li = h; // Skip first column
 
     // Halve the term on y edges (if any) to preserve symmetry of the Laplacian matrix
     // (Long Chen, Finite Difference Methods, UCI, 2017)
     fact = periodic[1] ? 1.0 : 0.5;
 
-    for (i=1; i<w-1; i++) {
+    for (i = 1; i < w - 1; i++) {
       // Full range of j, but factor may change on y edges (j == 0 and j == h-1)
-      LA[index] = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-      index++;
+      LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+      li++;
       for (j=1; j<h-1; j++) {
-        LA[index] = ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-        index++;
+        LA[li] = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        li++;
       }
-      LA[index] = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-      index++;
+      LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+      li++;
     }
     // Edges along x (x components only)
-    index = 0L; // Follows left edge
-    index2 = h * static_cast<size_t>(w - 1); // Follows right edge
+    li = 0L; // Follows left edge
+    li2 = h * static_cast<size_t>(w - 1); // Follows right edge
     if (periodic[0]) {
-      xm =  h * (w - 1);
-      xp =  h;
+      xm = h * (w - 1);
+      xp = h;
       fact = periodic[1] ? 1.0 : 0.5;
-      LA[index]  = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-      LA[index2] = fact * ffx * (A[index2 - xp] + A[index2 - xm] - 2.0 * A[index2]);
-      index++;
-      index2++;
+      LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+      LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+      li++;
+      li2++;
       for (j=1; j<h-1; j++) {
-        LA[index]  = ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-        LA[index2] = ffx * (A[index2 - xp] + A[index2 - xm] - 2.0 * A[index2]);
-        index++;
-        index2++;
+        LA[li]  = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        LA[li2] = ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+        li++;
+        li2++;
       }
-      LA[index]  = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-      LA[index2] = fact * ffx * (A[index2 - xp] + A[index2 - xm] - 2.0 * A[index2]);
+      LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+      LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
     } else {
       xm = -h;
-      xp =  h;
+      xp = h;
       fact = periodic[1] ? 1.0 : 0.5; // Halve in corners in full PBC only
       // lower corner, "j == 0"
-      LA[index]  = fact * ffx * (A[index + xp] - A[index]);
-      LA[index2] = fact * ffx * (A[index2 + xm] - A[index2]);
-      index++;
-      index2++;
+      LA[li]  = fact * ffx * (A[li + xp] - A[li]);
+      LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+      li++;
+      li2++;
       for (j=1; j<h-1; j++) {
         // x gradient (+ y term of laplacian, calculated below)
-        LA[index]  = ffx * (A[index + xp] - A[index]);
-        LA[index2] = ffx * (A[index2 + xm] - A[index2]);
-        index++;
-        index2++;
+        LA[li]  = ffx * (A[li + xp] - A[li]);
+        LA[li2] = ffx * (A[li2 + xm] - A[li2]);
+        li++;
+        li2++;
       }
       // upper corner, j == h-1
-      LA[index]  = fact * ffx * (A[index + xp] - A[index]);
-      LA[index2] = fact * ffx * (A[index2 + xm] - A[index2]);
+      LA[li]  = fact * ffx * (A[li + xp] - A[li]);
+      LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
     }
 
     // Now adding all y components
     // All y components except on y edges
-    index = 1; // Skip first element (in first row)
+    li = 1; // Skip first element (in first row)
 
     fact = periodic[0] ? 1.0 : 0.5; // for i == 0
-    for (i=0; i<w; i++) {
+    for (i = 0; i < w; i++) {
       // Factor of 1/2 on x edges if non-periodic
       if (i == 1) fact = 1.0;
       if (i == w - 1) fact = periodic[0] ? 1.0 : 0.5;
       for (j=1; j<h-1; j++) {
-        LA[index] += fact * ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-        index++;
+        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        li++;
       }
-      index += 2; // skip the edges and move to next column
+      li += 2; // skip the edges and move to next column
     }
     // Edges along y (y components only)
-    index = 0L; // Follows bottom edge
-    index2 = h - 1; // Follows top edge
+    li = 0L; // Follows bottom edge
+    li2 = h - 1; // Follows top edge
     if (periodic[1]) {
       fact = periodic[0] ? 1.0 : 0.5;
       ym = h - 1;
       yp = 1;
-      LA[index]  += fact * ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-      LA[index2] += fact * ffy * (A[index2 - yp] + A[index2 - ym] - 2.0 * A[index2]);
-      index  += h;
-      index2 += h;
+      LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+      LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+      li  += h;
+      li2 += h;
       for (i=1; i<w-1; i++) {
-        LA[index]  += ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-        LA[index2] += ffy * (A[index2 - yp] + A[index2 - ym] - 2.0 * A[index2]);
-        index  += h;
-        index2 += h;
+        LA[li]  += ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        LA[li2] += ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+        li  += h;
+        li2 += h;
       }
-      LA[index]  += fact * ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-      LA[index2] += fact * ffy * (A[index2 - yp] + A[index2 - ym] - 2.0 * A[index2]);
+      LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+      LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
     } else {
       ym = -1;
       yp = 1;
       fact = periodic[0] ? 1.0 : 0.5; // Halve in corners in full PBC only
       // Left corner
-      LA[index]  += fact * ffy * (A[index + yp] - A[index]);
-      LA[index2] += fact * ffy * (A[index2 + ym] - A[index2]);
-      index  += h;
-      index2 += h;
+      LA[li]  += fact * ffy * (A[li + yp] - A[li]);
+      LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+      li  += h;
+      li2 += h;
       for (i=1; i<w-1; i++) {
         // y gradient (+ x term of laplacian, calculated above)
-        LA[index]  += ffy * (A[index + yp] - A[index]);
-        LA[index2] += ffy * (A[index2 + ym] - A[index2]);
-        index  += h;
-        index2 += h;
+        LA[li]  += ffy * (A[li + yp] - A[li]);
+        LA[li2] += ffy * (A[li2 + ym] - A[li2]);
+        li  += h;
+        li2 += h;
       }
       // Right corner
-      LA[index]  += fact * ffy * (A[index + yp] - A[index]);
-      LA[index2] += fact * ffy * (A[index2 + ym] - A[index2]);
+      LA[li]  += fact * ffy * (A[li + yp] - A[li]);
+      LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
     }
 
   } else if (nd == 3) {
     // DIMENSION 3
 
     int i, j, k;
-    size_t index, index2;
+    size_t li, li2;
     cvm::real fact = 1.0;
     const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
     const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
@@ -368,11 +602,11 @@ void colvargrid_integrate::atimes(const std::vector<cvm::real> &A, std::vector<c
     const int w = nx[0]; // width
     // offsets for 6 reference points of the Laplacian stencil
     int xm = -d * h;
-    int xp =  d * h;
+    int xp = d * h;
     int ym = -h;
-    int yp =  h;
+    int yp = h;
     int zm = -1;
-    int zp =  1;
+    int zp = 1;
 
     cvm::real factx = periodic[0] ? 1 : 0.5; // factor to be applied on x edges
     cvm::real facty = periodic[1] ? 1 : 0.5; // same for y
@@ -382,102 +616,102 @@ void colvargrid_integrate::atimes(const std::vector<cvm::real> &A, std::vector<c
     cvm::real ifactz = 1 / factz;
 
     // All x components except on x edges
-    index = d * static_cast<size_t>(h); // Skip left slab
+    li = d * static_cast<size_t>(h); // Skip left slab
     fact = facty * factz;
     for (i=1; i<w-1; i++) {
       for (j=0; j<d; j++) { // full range of y
         if (j == 1) fact *= ifacty;
         if (j == d-1) fact *= facty;
-        LA[index] = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-        index++;
+        LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        li++;
         fact *= ifactz;
         for (k=1; k<h-1; k++) { // full range of z
-          LA[index] = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-          index++;
+          LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+          li++;
         }
         fact *= factz;
-        LA[index] = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-        index++;
+        LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        li++;
       }
     }
     // Edges along x (x components only)
-    index = 0L; // Follows left slab
-    index2 = static_cast<size_t>(d) * h * (w - 1); // Follows right slab
+    li = 0L; // Follows left slab
+    li2 = static_cast<size_t>(d) * h * (w - 1); // Follows right slab
     if (periodic[0]) {
-      xm =  d * h * (w - 1);
-      xp =  d * h;
+      xm = d * h * (w - 1);
+      xp = d * h;
       fact = facty * factz;
       for (j=0; j<d; j++) {
         if (j == 1) fact *= ifacty;
         if (j == d-1) fact *= facty;
-        LA[index]  = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-        LA[index2] = fact * ffx * (A[index2 - xp] + A[index2 - xm] - 2.0 * A[index2]);
-        index++;
-        index2++;
+        LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+        li++;
+        li2++;
         fact *= ifactz;
         for (k=1; k<h-1; k++) {
-          LA[index]  = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-          LA[index2] = fact * ffx * (A[index2 - xp] + A[index2 - xm] - 2.0 * A[index2]);
-          index++;
-          index2++;
+          LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+          LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+          li++;
+          li2++;
         }
         fact *= factz;
-        LA[index]  = fact * ffx * (A[index + xm] + A[index + xp] - 2.0 * A[index]);
-        LA[index2] = fact * ffx * (A[index2 - xp] + A[index2 - xm] - 2.0 * A[index2]);
-        index++;
-        index2++;
+        LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+        li++;
+        li2++;
       }
     } else {
       xm = -d * h;
-      xp =  d * h;
+      xp = d * h;
       fact = facty * factz;
       for (j=0; j<d; j++) {
         if (j == 1) fact *= ifacty;
         if (j == d-1) fact *= facty;
-        LA[index]  = fact * ffx * (A[index + xp] - A[index]);
-        LA[index2] = fact * ffx * (A[index2 + xm] - A[index2]);
-        index++;
-        index2++;
+        LA[li]  = fact * ffx * (A[li + xp] - A[li]);
+        LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+        li++;
+        li2++;
         fact *= ifactz;
-        for (k=1; k<h-1; k++) {
+        for (k = 1; k < h - 1; k++) {
           // x gradient (+ y, z terms of laplacian, calculated below)
-          LA[index]  = fact * ffx * (A[index + xp] - A[index]);
-          LA[index2] = fact * ffx * (A[index2 + xm] - A[index2]);
-          index++;
-          index2++;
+          LA[li]  = fact * ffx * (A[li + xp] - A[li]);
+          LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+          li++;
+          li2++;
         }
         fact *= factz;
-        LA[index]  = fact * ffx * (A[index + xp] - A[index]);
-        LA[index2] = fact * ffx * (A[index2 + xm] - A[index2]);
-        index++;
-        index2++;
+        LA[li]  = fact * ffx * (A[li + xp] - A[li]);
+        LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+        li++;
+        li2++;
       }
     }
 
     // Now adding all y components
     // All y components except on y edges
-    index = h; // Skip first column (in front slab)
+    li = h; // Skip first column (in front slab)
     fact = factx * factz;
     for (i=0; i<w; i++) { // full range of x
       if (i == 1) fact *= ifactx;
       if (i == w-1) fact *= factx;
       for (j=1; j<d-1; j++) {
-        LA[index] += fact * ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-        index++;
+        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        li++;
         fact *= ifactz;
         for (k=1; k<h-1; k++) {
-          LA[index] += fact * ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-          index++;
+          LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+          li++;
         }
         fact *= factz;
-        LA[index] += fact * ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-        index++;
+        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        li++;
       }
-      index += 2 * h; // skip columns in front and back slabs
+      li += 2 * h; // skip columns in front and back slabs
     }
     // Edges along y (y components only)
-    index = 0L; // Follows front slab
-    index2 = h * static_cast<size_t>(d - 1); // Follows back slab
+    li = 0L; // Follows front slab
+    li2 = h * static_cast<size_t>(d - 1); // Follows back slab
     if (periodic[1]) {
       ym = h * (d - 1);
       yp = h;
@@ -485,84 +719,84 @@ void colvargrid_integrate::atimes(const std::vector<cvm::real> &A, std::vector<c
       for (i=0; i<w; i++) {
         if (i == 1) fact *= ifactx;
         if (i == w-1) fact *= factx;
-        LA[index]  += fact * ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-        LA[index2] += fact * ffy * (A[index2 - yp] + A[index2 - ym] - 2.0 * A[index2]);
-        index++;
-        index2++;
+        LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+        li++;
+        li2++;
         fact *= ifactz;
         for (k=1; k<h-1; k++) {
-          LA[index]  += fact * ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-          LA[index2] += fact * ffy * (A[index2 - yp] + A[index2 - ym] - 2.0 * A[index2]);
-          index++;
-          index2++;
+          LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+          LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+          li++;
+          li2++;
         }
         fact *= factz;
-        LA[index]  += fact * ffy * (A[index + ym] + A[index + yp] - 2.0 * A[index]);
-        LA[index2] += fact * ffy * (A[index2 - yp] + A[index2 - ym] - 2.0 * A[index2]);
-        index++;
-        index2++;
-        index  += h * static_cast<size_t>(d - 1);
-        index2 += h * static_cast<size_t>(d - 1);
+        LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+        li++;
+        li2++;
+        li  += h * static_cast<size_t>(d - 1);
+        li2 += h * static_cast<size_t>(d - 1);
       }
     } else {
       ym = -h;
-      yp =  h;
+      yp = h;
       fact = factx * factz;
       for (i=0; i<w; i++) {
         if (i == 1) fact *= ifactx;
         if (i == w-1) fact *= factx;
-        LA[index]  += fact * ffy * (A[index + yp] - A[index]);
-        LA[index2] += fact * ffy * (A[index2 + ym] - A[index2]);
-        index++;
-        index2++;
+        LA[li]  += fact * ffy * (A[li + yp] - A[li]);
+        LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+        li++;
+        li2++;
         fact *= ifactz;
-        for (k=1; k<h-1; k++) {
+        for (k = 1; k < h - 1; k++) {
           // y gradient (+ x, z terms of laplacian, calculated above and below)
-          LA[index]  += fact * ffy * (A[index + yp] - A[index]);
-          LA[index2] += fact * ffy * (A[index2 + ym] - A[index2]);
-          index++;
-          index2++;
+          LA[li]  += fact * ffy * (A[li + yp] - A[li]);
+          LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+          li++;
+          li2++;
         }
         fact *= factz;
-        LA[index]  += fact * ffy * (A[index + yp] - A[index]);
-        LA[index2] += fact * ffy * (A[index2 + ym] - A[index2]);
-        index++;
-        index2++;
-        index  += h * static_cast<size_t>(d - 1);
-        index2 += h * static_cast<size_t>(d - 1);
+        LA[li]  += fact * ffy * (A[li + yp] - A[li]);
+        LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+        li++;
+        li2++;
+        li  += h * static_cast<size_t>(d - 1);
+        li2 += h * static_cast<size_t>(d - 1);
       }
     }
 
-  // Now adding all z components
+    // Now adding all z components
     // All z components except on z edges
-    index = 1; // Skip first element (in bottom slab)
+    li = 1; // Skip first element (in bottom slab)
     fact = factx * facty;
     for (i=0; i<w; i++) { // full range of x
       if (i == 1) fact *= ifactx;
       if (i == w-1) fact *= factx;
       for (k=1; k<h-1; k++) {
-        LA[index] += fact * ffz * (A[index + zm] + A[index + zp] - 2.0 * A[index]);
-        index++;
+        LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+        li++;
       }
       fact *= ifacty;
-      index += 2; // skip edge slabs
+      li += 2; // skip edge slabs
       for (j=1; j<d-1; j++) { // full range of y
         for (k=1; k<h-1; k++) {
-          LA[index] += fact * ffz * (A[index + zm] + A[index + zp] - 2.0 * A[index]);
-          index++;
+          LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+          li++;
         }
-        index += 2; // skip edge slabs
+        li += 2; // skip edge slabs
       }
       fact *= facty;
       for (k=1; k<h-1; k++) {
-        LA[index] += fact * ffz * (A[index + zm] + A[index + zp] - 2.0 * A[index]);
-        index++;
+        LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+        li++;
       }
-      index += 2; // skip edge slabs
+      li += 2; // skip edge slabs
     }
     // Edges along z (z components onlz)
-    index = 0; // Follows bottom slab
-    index2 = h - 1; // Follows top slab
+    li = 0; // Follows bottom slab
+    li2 = h - 1; // Follows top slab
     if (periodic[2]) {
       zm = h - 1;
       zp = 1;
@@ -570,22 +804,22 @@ void colvargrid_integrate::atimes(const std::vector<cvm::real> &A, std::vector<c
       for (i=0; i<w; i++) {
         if (i == 1) fact *= ifactx;
         if (i == w-1) fact *= factx;
-        LA[index]  += fact * ffz * (A[index + zm] + A[index + zp] - 2.0 * A[index]);
-        LA[index2] += fact * ffz * (A[index2 - zp] + A[index2 - zm] - 2.0 * A[index2]);
-        index  += h;
-        index2 += h;
+        LA[li]  += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+        LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
+        li  += h;
+        li2 += h;
         fact *= ifacty;
         for (j=1; j<d-1; j++) {
-          LA[index]  += fact * ffz * (A[index + zm] + A[index + zp] - 2.0 * A[index]);
-          LA[index2] += fact * ffz * (A[index2 - zp] + A[index2 - zm] - 2.0 * A[index2]);
-          index  += h;
-          index2 += h;
+          LA[li]  += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+          LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
+          li  += h;
+          li2 += h;
         }
         fact *= facty;
-        LA[index]  += fact * ffz * (A[index + zm] + A[index + zp] - 2.0 * A[index]);
-        LA[index2] += fact * ffz * (A[index2 - zp] + A[index2 - zm] - 2.0 * A[index2]);
-        index  += h;
-        index2 += h;
+        LA[li]  += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+        LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
+        li  += h;
+        li2 += h;
       }
     } else {
       zm = -1;
@@ -594,23 +828,23 @@ void colvargrid_integrate::atimes(const std::vector<cvm::real> &A, std::vector<c
       for (i=0; i<w; i++) {
         if (i == 1) fact *= ifactx;
         if (i == w-1) fact *= factx;
-        LA[index]  += fact * ffz * (A[index + zp] - A[index]);
-        LA[index2] += fact * ffz * (A[index2 + zm] - A[index2]);
-        index  += h;
-        index2 += h;
+        LA[li]  += fact * ffz * (A[li + zp] - A[li]);
+        LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
+        li  += h;
+        li2 += h;
         fact *= ifacty;
-        for (j=1; j<d-1; j++) {
+        for (j = 1; j < d - 1; j++) {
           // z gradient (+ x, y terms of laplacian, calculated above)
-          LA[index]  += fact * ffz * (A[index + zp] - A[index]);
-          LA[index2] += fact * ffz * (A[index2 + zm] - A[index2]);
-          index  += h;
-          index2 += h;
+          LA[li]  += fact * ffz * (A[li + zp] - A[li]);
+          LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
+          li  += h;
+          li2 += h;
         }
         fact *= facty;
-        LA[index]  += fact * ffz * (A[index + zp] - A[index]);
-        LA[index2] += fact * ffz * (A[index2 + zm] - A[index2]);
-        index  += h;
-        index2 += h;
+        LA[li]  += fact * ffz * (A[li + zp] - A[li]);
+        LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
+        li  += h;
+        li2 += h;
       }
     }
   }
@@ -628,67 +862,572 @@ void colvargrid_integrate::asolve(const std::vector<cvm::real> &b, std::vector<c
 }*/
 
 
-// b : RHS of equation
-// x : initial guess for the solution; output is solution
-// itol : convergence criterion
-void colvargrid_integrate::nr_linbcg_sym(const std::vector<cvm::real> &b, std::vector<cvm::real> &x, const cvm::real &tol,
-  const int itmax, int &iter, cvm::real &err)
+/// Multiplication by sparse matrix representing Laplacian
+/// NOTE: Laplacian must be symmetric for solving with CG
+template<bool initialize_div_supplement> void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA)
+{
+  if (initialize_div_supplement){
+    div_border_supplement.resize(divergence.size());
+  }
+  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix); computation_grid->incr(ix)){
+    LA[computation_grid->address(ix)] = 0;
+    if (initialize_div_supplement){
+      div_border_supplement[computation_grid->address(ix)] = 0;
+    }
+  }
+  // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
+  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+        computation_grid->incr(ix)) {
+      for (size_t i = 0; i < laplacian_stencil.size(); i++){
+        std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+        std::vector<int> neighbor_coordinate(nd, 0);
+        for(size_t dim = 0; dim < nd; dim++){
+          neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+        }
+        bool virtual_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+        cvm::real coefficient = calculate_weight_sum(neighbor_coordinate, weight_stencil[i])
+                                * weight_counts[i] / pow(2, (nd-1)*2);
+        cvm::real coefficient_regular_laplacian = neighbor_in_classic_laplacian_stencil[i];
+        coefficient+= coefficient_regular_laplacian * m;
+        if (!virtual_point) {
+          LA[computation_grid->address(ix)] += coefficient * A[computation_grid->address(neighbor_coordinate)];
+          // TODO: delete this after testing
+          // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
+        } else {
+          std::vector<int> reference_point_coordinates(nd,0);
+          computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+          LA[computation_grid->address(ix)] += coefficient * A[computation_grid->address(reference_point_coordinates)];
+          // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
+
+          cvm::real div_supplement_term = 0;
+          if (initialize_div_supplement){
+            std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
+            for (size_t dim = 0; dim < nd; dim++){
+              div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] * widths[dim];
+            }
+          }
+          div_border_supplement[computation_grid->address(ix)] -= div_supplement_term* coefficient;
+        }
+    }
+  }
+}
+
+void colvargrid_integrate::prepare_laplacian_calculation()
+{
+  laplacian_stencil.resize(std::pow(3, nd));
+  weight_stencil.resize(std::pow(3, nd));
+  weight_counts.resize(std::pow(3, nd));
+  neighbor_in_classic_laplacian_stencil.resize(std::pow(3, nd));
+  for (int i = 0; i < std::pow(3, nd); i++) {
+    // for each point in the stencil (for each dimension the relative coordinate can be +1, 0 ,-1)
+    std::string base_3 = convert_base_three(i);
+    std::vector<int> direction;
+    std::vector<std::vector<int>> weights_relative_positions = {
+        {}}; // relative to the point of the stencil
+    double weights_count = 0;
+    int dim = 0;
+    int number_of_non_zero_coordinates = 0;
+    int non_zero_coordinate = -1;
+    for (char direction_j : base_3) {
+      int displacement_j = direction_j - '0';
+      displacement_j -= 1;
+      direction.push_back(displacement_j);
+      switch (displacement_j) {
+      case -1:
+        weights_count += 1.0 / (widths[dim] * widths[dim]);
+        weights_relative_positions =
+            update_weight_relative_positions(weights_relative_positions, std::vector<int>{1});
+        non_zero_coordinate = dim;
+        number_of_non_zero_coordinates++;
+        break;
+      case 0:
+        weights_count += -1.0 / (widths[dim] * widths[dim]);
+        weights_relative_positions =
+            update_weight_relative_positions(weights_relative_positions, std::vector<int>{0, 1});
+        break;
+      case 1:
+        weights_count += 1.0 / (widths[dim] * widths[dim]);
+        weights_relative_positions =
+            update_weight_relative_positions(weights_relative_positions, std::vector<int>{0});
+        non_zero_coordinate = dim;
+        number_of_non_zero_coordinates++;
+        break;
+      }
+      dim++;
+    }
+    // Store computed values in stencil maps
+    laplacian_stencil[i] = direction;
+    weight_stencil[i] = weights_relative_positions;
+    weight_counts[i] = weights_count;
+
+    // Store classic laplacian stencil information
+    if (number_of_non_zero_coordinates <= 1) {
+      if (non_zero_coordinate != -1)
+        neighbor_in_classic_laplacian_stencil[i] =
+            1 / (widths[non_zero_coordinate] * widths[non_zero_coordinate]);
+      else {
+        float sum = 0;
+        for (size_t i = 0; i < nd; i++) {
+          sum -= 2 / (widths[i] * widths[i]);
+        }
+        neighbor_in_classic_laplacian_stencil[i] = sum;
+      }
+    } else {
+      neighbor_in_classic_laplacian_stencil[i] = 0;
+    }
+  }
+}
+
+void colvargrid_integrate::print_laplacian_preparations()
+{
+  for (int i = 0; i < std::pow(3, nd); i++) {
+    std::cout << "Stencil " << i << " is [";
+    for (size_t j = 0; j < laplacian_stencil[i].size(); ++j) {
+      std::cout << laplacian_stencil[i][j];
+      if (j < laplacian_stencil[i].size() - 1)
+        std::cout << ", ";
+    }
+    std::cout << "]" << std::endl;
+  }
+  std::cout << std::endl;
+  std::cout << "weight stencil" << std::endl;
+  for (int i = 0; i < std::pow(3, nd); i++) {
+    std::cout << "Stencil " << i << " is [";
+    for (size_t j = 0; j < weight_stencil[i].size(); ++j) {
+      std::cout << vec_to_string(weight_stencil[i][j]);
+      if (j < weight_stencil[i].size() - 1)
+        std::cout << ", ";
+    }
+    std::cout << "]" << std::endl;
+  }
+  std::cout << std::endl;
+  std::cout << "weight_counts" << std::endl;
+  for (size_t i = 0; i < std::pow(3, nd); i++) {
+    std::cout << "Stencil " << i << " is [";
+    std::cout << weight_counts[i] << "]" << std::endl;
+  }
+  std::cout << std::endl;
+  std::cout << "neighbor_in_classic_laplacian_stencil" << std::endl;
+  for (size_t i = 0; i < std::pow(3, nd); i++) {
+    std::cout << "Stencil " << i << " is [";
+    std::cout << neighbor_in_classic_laplacian_stencil[i] << "]" << std::endl;
+  }
+  std::cout << std::endl;
+}
+
+std::vector<std::vector<int>> colvargrid_integrate::update_weight_relative_positions(
+    std::vector<std::vector<int>> &weights_relative_positions, std::vector<int> direction)
+{
+
+  std::vector<std::vector<int>> result;
+
+  // For each weight direction and each existing relative position,
+  // create a new position by appending the weight direction
+  for (int weight_direction : direction) {
+    for (const auto &weight_relative_position : weights_relative_positions) {
+      // Clone the original position
+      std::vector<int> weight_relative_position_clone = weight_relative_position;
+      // Append the new direction
+      weight_relative_position_clone.push_back(weight_direction);
+      // Add to result
+      result.push_back(weight_relative_position_clone);
+    }
+  }
+  return result;
+}
+
+
+cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix){
+  cvm::real regularized_weight;
+  size_t count = gradients->samples->value(ix);
+  // TODO: put switch here
+  if (count < lower_threshold_count)
+  {
+    regularized_weight = lower_threshold_count;
+  }
+  else if (count > upper_threshold_count){
+    regularized_weight = upper_threshold_count;
+  }
+  else{
+    regularized_weight = count;
+  }
+  return regularized_weight;
+
+}
+
+void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix){
+  // TODO: check if i cannot just use vector_value_smooth_instead/ old get_grad
+  F.resize(nd);
+
+  size_t count = get_grad(F, ix);
+  float multiplier = 1;
+  //TODO: put switch here
+  if (count < min_count_F){
+    multiplier = 0;
+  }
+  else if (count < max_count_F){
+    multiplier = (count - min_count_F) / (max_count_F - min_count_F);
+  }
+  for (size_t i = 0; i < nd; i++){
+    F[i] = multiplier * F[i];
+  }
+}
+
+cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> stencil_point,
+                                                std::vector<std::vector<int>> directions)
+/*
+  This function is used to calculate the sum of the weights for a given point of the stencil
+  arguments:
+    stencil_point: the point of the stencil
+    directions: relative positions of the weights
+  return:
+    the sum of the weights
+*/
+{
+  cvm::real weight_sum = 0;
+  for (std::vector<int> direction : directions) {
+    std::vector<int> weight_coordinate = stencil_point; // Initialize with stencil_point instead of size
+    for (size_t i = 0; i < nd && i < direction.size(); i++) {
+      weight_coordinate[i] += direction[i];
+    }
+    // bool test = stencil_point[0] == 128 && stencil_point[1] == 118;
+
+    gradients->wrap_detect_edge(weight_coordinate);
+    weight_sum += get_regularized_weight(weight_coordinate) - m;
+    // if (test){
+    //   std::cout << "weight_coordinate: " << vec_to_string(weight_coordinate) << std::endl;
+    //   std::cout << "weight_sum: " << weight_sum << std::endl;
+    // }
+  }
+  return weight_sum;
+}
+
+std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradients(
+    std::vector<int> virtual_point_coordinates)
+{
+  // bool test = virtual_point_coordinates[0] == 129 && virtual_point_coordinates[1] == 69;
+  std::vector<int> reference_point_coordinates(nd,0); // Initialize with correct size
+  gradients->wrap_to_edge(virtual_point_coordinates, reference_point_coordinates);
+  std::vector<int> directions_to_average_along;
+  std::vector<bool> normal_directions(nd);
+  for (size_t i = 0; i < nd; i++) {
+    if ((0 <= virtual_point_coordinates[i] && virtual_point_coordinates[i] < computation_nx[i]) || periodic[i]) {
+      directions_to_average_along.push_back(i);
+      normal_directions[i] = false;
+    } else {
+      normal_directions[i] = true;
+    }
+  }
+  // Find the positions of the gradients to average
+  std::vector<std::vector<int>> gradients_to_average_relative_positions;
+  if (directions_to_average_along.size() == 0) {
+    std::vector<int> zero_vector(nd, 0);
+    gradients_to_average_relative_positions.push_back(zero_vector);
+  } else {
+    for (int i = 0; i < pow(2, directions_to_average_along.size()); i++) {
+      std::vector<int> gradient_to_average_relative_position(nd, 0);
+      std::string binary = convert_base_two(i, directions_to_average_along.size());
+      for (size_t bit_position = 0; bit_position < directions_to_average_along.size(); bit_position++) {
+        gradient_to_average_relative_position[directions_to_average_along[bit_position]] =
+            binary[bit_position] - '0';
+      }
+      gradients_to_average_relative_positions.push_back(gradient_to_average_relative_position);
+    }
+  }
+
+  // compute the averaged bordered normal gradient
+  std::vector<cvm::real> averaged_bordered_normal_gradient(nd, 0);
+  // averaging the gradients
+  for (size_t i = 0; i < gradients_to_average_relative_positions.size(); i++) {
+    std::vector<int> gradient_position(reference_point_coordinates); // Initialize with reference_point_coordinates
+    // if (test){
+    //   std::cout<< "gradient_position: " << vec_to_string(gradient_position) << std::endl;
+    //   std::cout << vec_to_string(gradients_to_average_relative_positions[i]) << std::endl;
+    // }
+    for (size_t j = 0; j < nd; j++) {
+      gradient_position[j] += gradients_to_average_relative_positions[i][j];
+    }
+    std::vector<cvm::real> gradient(nd); // Initialize with correct size
+    get_regularized_F(gradient, gradient_position);
+    for (size_t j = 0; j < nd; j++) {
+      averaged_bordered_normal_gradient[j] += gradient[j];
+    }
+  }
+  // only keep the normal directions and average
+
+  for (size_t j = 0; j < nd; j++) {
+    if (!normal_directions[j]) {
+      averaged_bordered_normal_gradient[j] = 0;
+    }
+    averaged_bordered_normal_gradient[j] /= gradients_to_average_relative_positions.size();
+  }
+
+  return averaged_bordered_normal_gradient;
+}
+
+std::string colvargrid_integrate::convert_base_three(int n)
+{
+  std::string result = "";
+  // Convert to base 3
+  while (n > 0) {
+    int remainder = n % 3;
+    result.push_back('0' + remainder);
+    n /= 3;
+  }
+
+  // Handle the case where n is 0
+  if (result.empty()) {
+    result = "0";
+  }
+
+  // Reverse the string (since we built it from right to left)
+  reverse(result.begin(), result.end());
+
+  // Pad with leading zeros if necessary
+  while (result.size() < nd) {
+    result = "0" + result;
+  }
+
+  // Truncate if the result has more digits than requested
+  if (result.size() > nd) {
+    result = result.substr(result.size() - nd);
+  }
+  return result;
+}
+std::string colvargrid_integrate::convert_base_two(int n, size_t length)
+{
+  std::string result = "";
+
+  // Convert to base 2
+  while (n > 0) {
+    int remainder = n % 2;
+    result.push_back('0' + remainder);
+    n /= 2;
+  }
+
+  // Handle the case where n is 0
+  if (result.empty()) {
+    result = "0";
+  }
+
+  // Reverse the string (since we built it from right to left)
+  reverse(result.begin(), result.end());
+
+  // Pad with leading zeros if necessary
+  while (result.size() < length) {
+    result = "0" + result;
+  }
+
+  // Truncate if the result has more digits than requested
+  if (result.size() > length) {
+    result = result.substr(result.size() - length);
+  }
+  return result;
+}
+
+
+void colvargrid_integrate::nr_linbcg_sym(const bool weighted, const std::vector<cvm::real> &b,
+                                        std::vector<cvm::real> &x, const cvm::real &tol,
+                                        const int itmax, int &iter, cvm::real &err)
 {
-  cvm::real ak,akden,bk,bkden,bknum,bnrm;
-  const cvm::real EPS=1.0e-14;
+  cvm::real ak, akden, bk, bkden, bknum, bnrm;
+  const cvm::real EPS = 1.0e-14;
   int j;
-  std::vector<cvm::real> p(nt), r(nt), z(nt);
+  std::vector<cvm::real> p(computation_nt), r(computation_nt), z(computation_nt);
+  typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
+                                                      std::vector<double> &);
+  func_pointer atimes =
+      weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
 
-  iter=0;
-  atimes(x,r);
-  for (j=0;j<int(nt);j++) {
-    r[j]=b[j]-r[j];
+  iter = 0;
+  (this->*atimes)(x, r);
+  for (j = 0; j < int(computation_nt); j++) {
+    r[j] = b[j] - r[j];
   }
-  bnrm=l2norm(b);
+  bnrm = l2norm(b);
   if (bnrm < EPS) {
     return; // Target is zero, will break relative error calc
   }
-//   asolve(r,z); // precon
+  //   asolve(r,z); // precon
   bkden = 1.0;
   while (iter < itmax) {
     ++iter;
-    for (bknum=0.0,j=0;j<int(nt);j++) {
-      bknum += r[j]*r[j];  // precon: z[j]*r[j]
+    for (bknum = 0.0, j = 0; j < int(computation_nt); j++) {
+      bknum += r[j] * r[j]; // precon: z[j]*r[j]
     }
     if (iter == 1) {
-      for (j=0;j<int(nt);j++) {
-        p[j] = r[j];  // precon: p[j] = z[j]
+      for (j = 0; j < int(computation_nt); j++) {
+        p[j] = r[j]; // precon: p[j] = z[j]
       }
     } else {
-      bk=bknum/bkden;
-      for (j=0;j<int(nt);j++) {
-        p[j] = bk*p[j] + r[j];  // precon:  bk*p[j] + z[j]
+      bk = bknum / bkden;
+      for (j = 0; j < int(computation_nt); j++) {
+        p[j] = bk * p[j] + r[j]; // precon:  bk*p[j] + z[j]
       }
     }
     bkden = bknum;
-    atimes(p,z);
-    for (akden=0.0,j=0;j<int(nt);j++) {
-      akden += z[j]*p[j];
-    }
-    ak = bknum/akden;
-    for (j=0;j<int(nt);j++) {
-      x[j] += ak*p[j];
-      r[j] -= ak*z[j];
-    }
-//     asolve(r,z);  // precon
-    err = l2norm(r)/bnrm;
-    if (cvm::debug())
-      std::cout << "iter=" << std::setw(4) << iter+1 << std::setw(12) << err << std::endl;
+    (this->*atimes)(p, z);
+    for (akden = 0.0, j = 0; j < int(computation_nt); j++) {
+      akden += z[j] * p[j];
+    }
+    ak = bknum / akden;
+    for (j = 0; j < int(computation_nt); j++) {
+      x[j] += ak * p[j];
+      r[j] -= ak * z[j];
+    }
+    //     asolve(r,z);  // precon
+    err = l2norm(r) / bnrm;
+    // if (cvm::debug())
+      std::cout << "iter=" << std::setw(4) << iter + 1 << std::setw(12) << err << std::endl;
     if (err <= tol)
       break;
   }
 }
 
+// --- ADAM Optimizer ---
+void colvargrid_integrate::optimize_adam(bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
+                      const cvm::real &tol, const int itmax, int &iter, cvm::real &err
+) {
+  cvm::real bnrm;
+  const cvm::real EPS = 1.0e-14;
+  int j;
+  std::vector<cvm::real> r(computation_nt,0);
+  x = std::vector<cvm::real>(computation_nt, 0);
+  typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
+                                                    std::vector<double> &);
+  func_pointer atimes =
+     weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
+
+  std::vector<cvm::real> m(computation_nt, 0.0); // First moment vector
+  std::vector<cvm::real> v(computation_nt, 0.0); // Second moment vector
+  std::vector<cvm::real> v_hat_sqrt_eps(computation_nt);
+  cvm::real alpha = 2;  // Learning rate
+  cvm::real beta1 = 0.9;
+  cvm::real beta2 = 0.999;
+  cvm::real epsilon = 1e-8;
+  cvm::real beta1_t = 1.0; // beta1^t
+  cvm::real beta2_t = 1.0; // beta2^t
+  cvm::real average_err = 0.0;
+
+  r = std::vector<cvm::real>(computation_nt, 0.0);
+  (this->*atimes)(x, r);
+  for (j = 0; j < int(computation_nt); j++) {
+    // std::cout << x[j] << "  " << r[j] << "  " << b[j] << std::endl;
+    r[j] = -r[j] + b[j];
+  }
+  bnrm = l2norm(b);
+  if (bnrm < EPS) {
+    return; // Target is zero, will break relative error calc
+  }
+  //   asolve(r,z); // precon
+  bnrm = l2norm(b);
+  err = l2norm(r) / bnrm;
+  std::cout << "Initial Loss: " << std::fixed << std::setprecision(8) << err << std::endl;
+
+  std::vector<cvm::real> grad(computation_nt, 0.0);
+  for (int t = 1; t <= itmax; ++t) {
+
+    (this->*atimes)(x, r);
+    for (j = 0; j < int(computation_nt); j++) {
+      r[j] = b[j] - r[j];
+    }
+    //don't forget to update to substract
+
+
+    beta1_t *= beta1;
+    beta2_t *= beta2;
+
+    for (j = 0; j < static_cast<int>(computation_nt); j++) {
+      // Update biased first moment estimate
+      // m_t = beta1 * m_{t-1} + (1 - beta1) * g_t
+
+      m[j] = beta1 * m[j] + (1-beta1) * r[j];
+      const cvm::real grad_sq_j = r[j] * r[j];
+      v[j] = beta2 * v[j] + (1-beta2) * grad_sq_j;
+      const cvm::real m_hat_j = m[j] / (1 - beta1_t);
+      const cvm::real v_hat_j = v[j] / (1 - beta2_t);
+      v_hat_sqrt_eps[j] = std::sqrt(v_hat_j) + epsilon;
+      const cvm::real update_term_j = m_hat_j / v_hat_sqrt_eps[j];
+      // if (j==1250)
+      //   std::cout << x[j] << "  " << r[j] << "  " << update_term_j << std::endl;
+      x[j] -= alpha*update_term_j;
+    }
+    cvm::real current_err = l2norm(r) / bnrm;
+    average_err += current_err;
+    // Calculate and print loss
+    if (t % 10 == 0 || t == 1) {
+        std::cout << "Iteration " << t << ", Loss: " << std::fixed << std::setprecision(8) << current_err << std::endl;
+        if (current_err  < tol && t > 10) { // t > 10 to avoid early stopping
+             std::cout << "Converged " << std::endl;
+             break;
+        }
+        if (average_err / 10.0 > err) {
+          alpha *= 0.95;
+        }
+        err = current_err;
+        average_err = 0.0;
+    }
+  }
+}
+
+void colvargrid_integrate::extrapolate_potential(){
+  for (std::vector<int> ix = new_index(); index_ok(ix);
+        incr(ix) ){
+          std::vector<int> corresponding_index_in_small_grid = ix;
+          for (size_t i = 0; i < nd; i++){
+            if (!periodic[i]){
+              corresponding_index_in_small_grid[i] = ix[i]-1;
+            }
+          }
+          std::vector<int> reference_index_in_small_grid(nd, 0);
+          bool need_to_extrapolate =
+          computation_grid->wrap_to_edge(corresponding_index_in_small_grid, reference_index_in_small_grid);
+          cvm::real potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
+          std::vector<cvm::real> relative_position(nd, 0);
+
+          if (need_to_extrapolate){
+            for (size_t i = 0; i < nd; i++){
+              relative_position[i] = corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
+            }
+            std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradients(corresponding_index_in_small_grid);
+            for (size_t i = 0; i < nd; i++){
+              potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
+            }
+          }
+          data[address(ix)] = potential_value;
+        }
+};
+template<typename T>
+  typename std::vector<T>::iterator colvargrid_integrate::insert_into_sorted_list(std::vector<T>& sortedList, const T& value) {
+    // Find the first position where the element is not less than value
+    auto it = std::lower_bound(sortedList.begin(), sortedList.end(), value);
+
+    // Insert the value at the found position and return iterator to inserted element
+    return sortedList.insert(it, value);
+}
 cvm::real colvargrid_integrate::l2norm(const std::vector<cvm::real> &x)
 {
   size_t i;
   cvm::real sum = 0.0;
-  for (i=0;i<x.size();i++)
-    sum += x[i]*x[i];
+  for (i = 0; i < x.size(); i++)
+    sum += x[i] * x[i];
   return sqrt(sum);
 }
+inline void colvargrid_integrate::reverse(std::string::iterator begin, std::string::iterator end)
+{
+  // Ensure end is after begin
+  if (begin >= end) return;
+
+  // Move end iterator back by one since it points one past the last element
+  --end;
+
+  // Swap elements from both ends moving toward the center until iterators meet
+  while (begin < end) {
+
+    auto temp = *begin;
+    *begin = *end;
+    *end = temp;
+    ++begin;
+    --end;
+  }
+}
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 52b0001b6..d0c0241af 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -4,13 +4,16 @@
 #include "colvargrid.h"
 
 /// Integrate (1D, 2D or 3D) gradients
-
 class colvargrid_integrate : public colvar_grid_scalar
 {
   public:
 
-  colvargrid_integrate();
-
+  colvargrid_integrate(){
+  };
+  // TODO: put it back in private
+  std::vector<cvm::real> divergence;
+  void optimize_adam(bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
+                      const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
   virtual ~colvargrid_integrate()
   {}
 
@@ -19,7 +22,7 @@ class colvargrid_integrate : public colvar_grid_scalar
                       std::shared_ptr<colvar_grid_gradient> gradients);
 
   /// Constructor from a gradient grid (for processing grid files without a Colvars config)
-  colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients);
+  colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false);
 
   /// \brief Calculate potential from divergence (in 2D); return number of steps
   int integrate(const int itmax, const cvm::real & tol, cvm::real & err, bool verbose = true);
@@ -30,11 +33,14 @@ class colvargrid_integrate : public colvar_grid_scalar
 
   /// \brief Update matrix containing divergence and boundary conditions
   /// called by update_div_neighbors and by colvarbias_abf::adiabatic_reweighting_update_gradient_pmf
-  void update_div_local(const std::vector<int> &ix);
+  void update_weighted_div_local(const std::vector<int> &ix);
+  void update_div_local(const std::vector<int> &ix0);
 
   /// \brief Set matrix containing divergence and boundary conditions
   /// based on complete gradient grid
   void set_div();
+  void set_weighted_div();
+
 
   /// \brief Add constant to potential so that its minimum value is zero
   /// Useful e.g. for output
@@ -45,34 +51,134 @@ class colvargrid_integrate : public colvar_grid_scalar
   /// \brief Flag requesting the use of a smoothed version of the gradient (default: false)
   bool b_smoothed;
 
+  /// \brief Initialize computation_nx based on nx and periodic boundaries
+  inline void init_computation_nx_nt() {
+    computation_nx.resize(nd);
+    computation_nt = 1;
+    computation_nxc.resize(nd);
+    for (size_t i = 0; i < nd; i++) {
+      if (periodic[i]) {
+        computation_nx[i] = nx[i];
+      } else {
+        if (weighted)
+          computation_nx[i] = nx[i] - 1;  // One less point for non-periodic dimensions
+        else
+          computation_nx[i] = nx[i] + 1;
+      }
+      computation_nt*=computation_nx[i];
+      computation_nxc[i] = computation_nt;
+    }
+  }
+
+  // \brief Computes all the relative positions of objects necessary to calculate the laplacian at a specific point
+  void prepare_laplacian_calculation();
+  // \brief For testing purposes only: print the different stencils computed in prepare_laplacian_calculation.
+  void print_laplacian_preparations();
+
+  // \brief Computes all the relative positions to calculate the divergence at a specific point
+  void prepare_divergence_calculation();
+
+  // TODO: put back in private after testing
+  colvar_grid_scalar *computation_grid = new colvar_grid_scalar();
+  template<bool initialize_div_supplement>  void laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
+
+  /// Array holding divergence + boundary terms (modified Neumann) if not periodic
+  std::vector<cvm::real> div_border_supplement;
+  std::vector<cvm::real> laplacian_matrix_test;
 
   protected:
 
+
+  std::vector<int> computation_nx;
+  std::vector<int> computation_nxc;
+
+  size_t computation_nt;
+  bool weighted = false;
+  bool need_to_extrapolate_weighted_solution = false;
   // Reference to gradient grid
   std::shared_ptr<colvar_grid_gradient> gradients;
 
-  /// Array holding divergence + boundary terms (modified Neumann) if not periodic
-  std::vector<cvm::real> divergence;
 
+  // Scalar grid containing interpolated weights, same mesh as FES and Laplacian
+  // Stored as a flat vector like the divergence
+  std::vector<cvm::real> weights;
+  std::vector<size_t> sorted_counts;
+
+  // TODO: Add that as constructor arguments
+  cvm::real m;
+  size_t sum_count;
+  // max and min count to regularize F
+  size_t max_count_F = 1;
+  size_t min_count_F = 0;
+  // max and min count to regularize the weights
+  float lambda_max = 0.5;
+  float lambda_min = 0.2;
+  size_t upper_threshold_count = 1;
+  size_t lower_threshold_count = 1;
+  // Get G at a specific point where G is the gradient F if there is enough observation else it's F multiplied by a coefficient < 1
+  void get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix);
+  // Get weight regularized by a lower and upper threshold and a ramp in between
+  cvm::real get_regularized_weight(std::vector<int> &ix);
+
+  // positions of the points in the stencil relative to the stencil center
+  std::vector<std::vector<int>> laplacian_stencil;
+  // positions of the weights relative to each stencil point to take into account in the weighted laplacian
+  std::vector<std::vector<std::vector<int>>> weight_stencil;
+  // Coefficient of each point in the stencil
+  std::vector<cvm::real> weight_counts;
+  // for each point in the stencil tells if it is also included in the classical laplacian stencil and what is its
+  // coefficient
+  std::vector<cvm::real> neighbor_in_classic_laplacian_stencil;
+  // relative coordinates (in the data grid) of the points to take into account in the divergence calculation
+  std::vector<std::vector<int>> surrounding_points_relative_positions;
 //   std::vector<cvm::real> inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning
 
   /// Obtain the gradient vector at given location ix, if available
   /// or zero if it is on the edge of the gradient grid
   /// ix gets wrapped in PBC
-  void get_grad(cvm::real * g, std::vector<int> &ix);
+  /// Returns the sample count in given bin if available, or 1 for all
+  // TODO unify both implementations
+  size_t get_grad(cvm::real * g,             std::vector<int> &ix);
+  size_t get_grad(std::vector<cvm::real> &g, std::vector<int> &ix);
 
   /// \brief Solve linear system based on CG, valid for symmetric matrices only
-  void nr_linbcg_sym(const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
+  /// atimes : left multiplication by LHS symmetric matrix
+  /// b : RHS of equation
+  /// x : initial guess for the solution; output is solution
+  /// tol : convergence criterion
+  /// itmax : max number of iterations
+  /// iter (out) : final iteration
+  /// err (out) : final error value
+  void nr_linbcg_sym(const bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
                      const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
 
   /// l2 norm of a vector
   cvm::real l2norm(const std::vector<cvm::real> &x);
 
-  /// Multiplication by sparse matrix representing Lagrangian (or its transpose)
-  void atimes(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
+  /// @brief Multiplication by sparse matrix representing Lagrangian (or its transpose)
+  /// @param x scalar field, discretized on grid, flattened
+  /// @param r (out) discrete Laplacian of x
+  void laplacian(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
+
+  /// Compute gradient of whole potential grid by finite difference
+  // void compute_grad(const std::vector<cvm::real> &A, std::vector<cvm::real> &G);
+
 
 //   /// Inversion of preconditioner matrix
 //   void asolve(const std::vector<cvm::real> &b, std::vector<cvm::real> &x);
-};
+  std::string convert_base_three(int n);
+  std::string convert_base_two(int n, size_t length);
+  std::vector<std::vector<int>>  update_weight_relative_positions(std::vector<std::vector<int>> &weights_relative_positions, std::vector<int> direction);
+  std::vector<cvm::real> compute_averaged_border_normal_gradients(std::vector<int> virtual_point_coordinates);
+  // Calculatse the sum of the weights for a given point of the stencil
+  cvm::real calculate_weight_sum(std::vector<int> stencil_point, std::vector<std::vector<int>> directions);
+  bool is_virtual_point(std::vector<int> coordinate);
+
 
+  template<typename T>
+  typename std::vector<T>::iterator insert_into_sorted_list(std::vector<T>& sortedList, const T& value);
+  inline void reverse(std::string::iterator, std::string::iterator);
+
+  void extrapolate_potential();
+};
 #endif

From a2fbcd68782fe76e9ee018891929de6745e3bcd3 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 12 Jun 2025 17:57:08 +0200
Subject: [PATCH 002/160] cache the laplacian coefficients and integrate
 calculate weight sum in the laplacian loop to make the programme faster

---
 src/colvargrid_integrate.cpp | 101 +++++++++++++++++++++++++----------
 src/colvargrid_integrate.h   |   2 +
 2 files changed, 76 insertions(+), 27 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 9468bf6a9..34ba22df0 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1,7 +1,7 @@
 #include "colvargrid_integrate.h"
 #include <iostream>
 #include <iomanip>
-
+// #include <omp.h>
 
 // Helper function to print vector<int>
 std::string vec_to_string(const std::vector<int> &vec)
@@ -84,6 +84,7 @@ colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient>
   else {
     computation_grid->periodic = periodic;
     computation_grid->setup(computation_nx);
+    // this -> data.clear();
   }
 
 
@@ -165,6 +166,7 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
       cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
     if (weighted && need_to_extrapolate_weighted_solution) {
       std::cout << "extrapolating potential" << std::endl;
+      // this->data.resize(nt);
       extrapolate_potential();
       std::cout << "potential extrapolated" << std::endl;
     }
@@ -280,6 +282,42 @@ void colvargrid_integrate::set_weighted_div()
     }
     m = static_cast<double>(sum_count)/ n_points / 1.5;
     std::cout << "mean: " << m * 1.5 << " lower_threshold: " << lower_threshold_count<< " upper threshold:" << upper_threshold_count << std::endl;
+  regularized_weights.resize(gradients->nt);
+  for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
+        gradients->incr(ix)) {
+    regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);}
+
+  laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size());
+  // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
+  std::vector<int> neighbor_coordinate(nd);
+  std::vector<int> reference_point_coordinates(nd);
+  std::vector<cvm::real> averaged_normal_vector(nd);
+  cvm::real multiplicity = laplacian_stencil.size();
+
+  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+        computation_grid->incr(ix)) {
+      for (size_t i = 0; i < laplacian_stencil.size(); i++){
+        std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+        for(size_t dim = 0; dim < nd; dim++){
+          neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+        }
+        cvm::real coefficient = 0;
+        // Calculation of the laplacian coefficient
+        // coefficient = calculate_weight_sum(neighbor_coordinate,weight_stencil[i]); --> Simpler but longer to compute
+        // but only once
+        for (std::vector<int> direction : weight_stencil[i]) {
+          std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
+          for (size_t n = 0; n < nd && n < direction.size(); n++) {
+            weight_coordinate[n] += direction[n];
+          }
+          gradients->wrap_detect_edge(weight_coordinate);
+          coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
+        }
+        coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
+        coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
+        laplacian_coefficients[computation_grid->address(ix)*multiplicity + i] += coefficient;
+    }
+  }
     for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
         computation_grid->incr(ix)) {
       update_weighted_div_local(ix);
@@ -435,7 +473,7 @@ Updates the divergence at the point ix0
 
     gradients->wrap_detect_edge(surrounding_point_coordinates);
     get_regularized_F(gradient_at_surrounding_point, surrounding_point_coordinates);
-    cvm::real weight = get_regularized_weight(surrounding_point_coordinates);
+    cvm::real weight = regularized_weights[gradients->address(surrounding_point_coordinates)];
 
     for (size_t i = 0; i < nd; i++) {
       div_at_point +=
@@ -866,47 +904,62 @@ void colvargrid_integrate::asolve(const std::vector<cvm::real> &b, std::vector<c
 /// NOTE: Laplacian must be symmetric for solving with CG
 template<bool initialize_div_supplement> void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA)
 {
-  if (initialize_div_supplement){
+  if (initialize_div_supplement) {
     div_border_supplement.resize(divergence.size());
   }
-  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix); computation_grid->incr(ix)){
-    LA[computation_grid->address(ix)] = 0;
-    if (initialize_div_supplement){
-      div_border_supplement[computation_grid->address(ix)] = 0;
+    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix); computation_grid->incr(ix)){
+      LA[computation_grid->address(ix)] = 0;
+      if (initialize_div_supplement)
+        div_border_supplement[computation_grid->address(ix)] = 0;
     }
-  }
+
   // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
-  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
-        computation_grid->incr(ix)) {
+  std::vector<int> neighbor_coordinate(nd);
+  std::vector<int> reference_point_coordinates(nd);
+  std::vector<cvm::real> averaged_normal_vector(nd);
+  cvm::real multiplicity = laplacian_stencil.size();
+
+  // #pragma omp parallel for
+  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);computation_grid->incr(ix)) {
+
       for (size_t i = 0; i < laplacian_stencil.size(); i++){
         std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-        std::vector<int> neighbor_coordinate(nd, 0);
         for(size_t dim = 0; dim < nd; dim++){
           neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
         }
         bool virtual_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
-        cvm::real coefficient = calculate_weight_sum(neighbor_coordinate, weight_stencil[i])
-                                * weight_counts[i] / pow(2, (nd-1)*2);
-        cvm::real coefficient_regular_laplacian = neighbor_in_classic_laplacian_stencil[i];
-        coefficient+= coefficient_regular_laplacian * m;
+        cvm::real coefficient = laplacian_coefficients[computation_grid->address(ix)*multiplicity + i];
+        // // Calculation of the laplacian coefficient
+        // for (std::vector<int> direction : weight_stencil[i]) {
+        //   std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
+        //   for (size_t n = 0; n < nd && n < direction.size(); n++) {
+        //     weight_coordinate[n] += direction[n];
+        //   }
+        //   gradients->wrap_detect_edge(weight_coordinate);
+        //   coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
+        // }
+        // coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
+        // coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
+
         if (!virtual_point) {
+          // #pragma omp atomic
           LA[computation_grid->address(ix)] += coefficient * A[computation_grid->address(neighbor_coordinate)];
           // TODO: delete this after testing
           // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
         } else {
-          std::vector<int> reference_point_coordinates(nd,0);
           computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+          // #pragma omp atomic
           LA[computation_grid->address(ix)] += coefficient * A[computation_grid->address(reference_point_coordinates)];
           // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
 
-          cvm::real div_supplement_term = 0;
           if (initialize_div_supplement){
-            std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
+            cvm::real div_supplement_term = 0;
+            averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
             for (size_t dim = 0; dim < nd; dim++){
               div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] * widths[dim];
             }
+            div_border_supplement[computation_grid->address(ix)] -= div_supplement_term* coefficient;
           }
-          div_border_supplement[computation_grid->address(ix)] -= div_supplement_term* coefficient;
         }
     }
   }
@@ -1073,7 +1126,7 @@ void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vec
   }
 }
 
-cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> stencil_point,
+inline cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> stencil_point,
                                                 std::vector<std::vector<int>> directions)
 /*
   This function is used to calculate the sum of the weights for a given point of the stencil
@@ -1090,14 +1143,8 @@ cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> stencil_po
     for (size_t i = 0; i < nd && i < direction.size(); i++) {
       weight_coordinate[i] += direction[i];
     }
-    // bool test = stencil_point[0] == 128 && stencil_point[1] == 118;
-
     gradients->wrap_detect_edge(weight_coordinate);
-    weight_sum += get_regularized_weight(weight_coordinate) - m;
-    // if (test){
-    //   std::cout << "weight_coordinate: " << vec_to_string(weight_coordinate) << std::endl;
-    //   std::cout << "weight_sum: " << weight_sum << std::endl;
-    // }
+    weight_sum += regularized_weights[gradients->address(weight_coordinate)] - m;
   }
   return weight_sum;
 }
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index d0c0241af..b880943f7 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -102,6 +102,8 @@ class colvargrid_integrate : public colvar_grid_scalar
   // Scalar grid containing interpolated weights, same mesh as FES and Laplacian
   // Stored as a flat vector like the divergence
   std::vector<cvm::real> weights;
+  std::vector<cvm::real> regularized_weights;
+  std::vector<cvm::real> laplacian_coefficients;
   std::vector<size_t> sorted_counts;
 
   // TODO: Add that as constructor arguments

From 5e9dcc99a084923b7a01242180205c639f88c6b0 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 13 Jun 2025 18:11:37 +0200
Subject: [PATCH 003/160] precompute laplacian coefficient and parallelize code

---
 src/colvargrid.h             |    7 +
 src/colvargrid_integrate.cpp | 2590 +++++++++++++++++-----------------
 src/colvargrid_integrate.h   |   14 +-
 3 files changed, 1333 insertions(+), 1278 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 22d74ccdc..bc2d09569 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -90,6 +90,13 @@ template <class T> class colvar_grid : public colvar_grid_params, public colvarp
     return addr;
   }
 
+  inline void index(size_t address, std::vector<int> &ix) {
+    for (int dim = nd - 1; dim >= 0; --dim) {
+      ix[dim] = address % nx[dim];
+      address /= nx[dim];
+    }
+  }
+
 public:
   /// Whether some colvars are periodic
   std::vector<bool>        periodic;
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 34ba22df0..5b7023b7c 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1,266 +1,253 @@
 #include "colvargrid_integrate.h"
 #include <iostream>
 #include <iomanip>
-// #include <omp.h>
+#include <omp.h>
+
 
 // Helper function to print vector<int>
-std::string vec_to_string(const std::vector<int> &vec)
-{
-  std::ostringstream oss;
-  oss << "[";
-  for (size_t i = 0; i < vec.size(); ++i) {
-    oss << vec[i];
-    if (i < vec.size() - 1)
-      oss << ", ";
-  }
-  oss << "]";
-  return oss.str();
+std::string vec_to_string(const std::vector<int> &vec) {
+    std::ostringstream oss;
+    oss << "[";
+    for (size_t i = 0; i < vec.size(); ++i) {
+        oss << vec[i];
+        if (i < vec.size() - 1)
+            oss << ", ";
+    }
+    oss << "]";
+    return oss.str();
 };
 
 colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
-                                         std::shared_ptr<colvar_grid_gradient> gradients)
-  : colvar_grid_scalar(colvars, gradients, true),
-    b_smoothed(false),
-    gradients(gradients)
-{
-  // parent class colvar_grid_scalar is constructed with add_extra_bin option set to true
-  // hence PMF grid is wider than gradient grid if non-PBC
-
-  if (nd > 1) {
-    cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
-    divergence.resize(nt);
-
-    // Compute inverse of Laplacian diagonal for Jacobi preconditioning
-    // For now all code related to preconditioning is commented out
-    // until a method better than Jacobi is implemented
-    //     cvm::log("Preparing inverse diagonal for preconditioning...\n");
-    //     inv_lap_diag.resize(nt);
-    //     std::vector<cvm::real> id(nt), lap_col(nt);
-    //     for (size_t i = 0; i < nt; i++) {
-    //       if (i % (nt / 100) == 0)
-    //         cvm::log(cvm::to_str(i));
-    //       id[i] = 1.;
-    //       atimes(id, lap_col);
-    //       id[i] = 0.;
-    //       inv_lap_diag[i] = 1. / lap_col[i];
-    //     }
-    //     cvm::log("Done.\n");
-  }
+                                           std::shared_ptr<colvar_grid_gradient> gradients)
+    : colvar_grid_scalar(colvars, gradients, true),
+      b_smoothed(false),
+      gradients(gradients) {
+    // parent class colvar_grid_scalar is constructed with add_extra_bin option set to true
+    // hence PMF grid is wider than gradient grid if non-PBC
+
+    if (nd > 1) {
+        cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
+        divergence.resize(nt);
+
+        // Compute inverse of Laplacian diagonal for Jacobi preconditioning
+        // For now all code related to preconditioning is commented out
+        // until a method better than Jacobi is implemented
+        //     cvm::log("Preparing inverse diagonal for preconditioning...\n");
+        //     inv_lap_diag.resize(nt);
+        //     std::vector<cvm::real> id(nt), lap_col(nt);
+        //     for (size_t i = 0; i < nt; i++) {
+        //       if (i % (nt / 100) == 0)
+        //         cvm::log(cvm::to_str(i));
+        //       id[i] = 1.;
+        //       atimes(id, lap_col);
+        //       id[i] = 0.;
+        //       inv_lap_diag[i] = 1. / lap_col[i];
+        //     }
+        //     cvm::log("Done.\n");
+    }
 }
 
 
 colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted)
-    : b_smoothed(false), gradients(gradients)
-{
-  nd = gradients->num_variables();
-  nx = gradients->number_of_points_vec();
-  widths = gradients->widths;
-  periodic = gradients->periodic;
-  weighted = is_weighted;
-  init_computation_nx_nt();
-  // Expand grid by 1 bin in non-periodic dimensions
-  for (size_t i = 0; i < nd; i++) {
-    if (!periodic[i])
-      nx[i]++;
-    // Shift the grid by half the bin width (values at edges instead of center of bins)
-    lower_boundaries.push_back(gradients->lower_boundaries[i].real_value - 0.5 * widths[i]);
-  }
-  setup(nx);
-  if (nd > 1 || weighted) {
-    divergence.resize(computation_nt);
-  }
-  if (weighted) {
-    div_border_supplement.resize(computation_nt);
-    prepare_divergence_calculation();
-    prepare_laplacian_calculation();
-  }
-  need_to_extrapolate_weighted_solution = false;
-  for (size_t i = 0; i < nd; i++) {
-    if (!periodic[i]) need_to_extrapolate_weighted_solution = true;
-  }
-  if (!weighted || !need_to_extrapolate_weighted_solution) {
-    computation_grid = this;
-  }
-  else {
-    computation_grid->periodic = periodic;
-    computation_grid->setup(computation_nx);
-    // this -> data.clear();
-  }
-
-
+    : b_smoothed(false), gradients(gradients) {
+    nd = gradients->num_variables();
+    nx = gradients->number_of_points_vec();
+    widths = gradients->widths;
+    periodic = gradients->periodic;
+    weighted = is_weighted;
+    init_computation_nx_nt();
+    // Expand grid by 1 bin in non-periodic dimensions
+    for (size_t i = 0; i < nd; i++) {
+        if (!periodic[i])
+            nx[i]++;
+        // Shift the grid by half the bin width (values at edges instead of center of bins)
+        lower_boundaries.push_back(gradients->lower_boundaries[i].real_value - 0.5 * widths[i]);
+    }
+    setup(nx);
+    if (nd > 1 || weighted) {
+        divergence.resize(computation_nt);
+    }
+    if (weighted) {
+        div_border_supplement.resize(computation_nt);
+        prepare_divergence_calculation();
+        prepare_laplacian_calculation();
+    }
+    need_to_extrapolate_weighted_solution = false;
+    for (size_t i = 0; i < nd; i++) {
+        if (!periodic[i]) need_to_extrapolate_weighted_solution = true;
+    }
+    if (!weighted || !need_to_extrapolate_weighted_solution) {
+        computation_grid = this;
+    } else {
+        computation_grid->periodic = periodic;
+        computation_grid->setup(computation_nx);
+        // this -> data.clear();
+    }
 }
 
 
 int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::real &err,
-                                   bool verbose)
-{
-  int iter = 0;
-
-  if (nd == 1 && !weighted) {
+                                    bool verbose) {
+    int iter = 0;
+
+    if (nd == 1 && !weighted) {
+        cvm::real sum = 0.0;
+        cvm::real corr;
+        if (periodic[0]) {
+            corr = gradients->average(); // Enforce PBC by subtracting average gradient
+        } else {
+            corr = 0.0;
+        }
+        std::vector<int> ix;
+        // Iterate over valid indices in gradient grid
+        for (ix = new_index(); gradients->index_ok(ix); incr(ix)) {
+            set_value(ix, sum);
+            cvm::real val = gradients->value_output_smoothed(ix, b_smoothed);
+            sum += (val - corr) * widths[0];
+        }
+        if (index_ok(ix)) {
+            // This will happen if non-periodic: then PMF grid has one extra bin wrt gradient grid
+            // If not, sum should be zero
+            set_value(ix, sum);
+        }
+    } else if (nd <= 3) {
+        if (weighted) {
+            // // find a nice first starting point
+            // divergence.resize(nt);
+            // set_div();
+            // size_t actual_computation_nt = computation_nt;
+            // computation_nt = nt;
+            // nr_linbcg_sym(false, divergence, data, 1e-3, 50, iter, err);
+            // for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
+            //   bool to_be_considered = true;
+            //   std::vector<int> smaller_grid_index = ix;
+            //   for (size_t i = 0; i < nd; i++) {
+            //     if (ix[i] == 0 or ix[i] == nx[i] - 1) {
+            //       to_be_considered = false;
+            //       break;
+            //     }
+            //     else
+            //       smaller_grid_index[i] -= 1;
+            //   }
+            //   if (to_be_considered) {
+            //     computation_grid->data[computation_grid->address(smaller_grid_index)] = data[address(ix)];
+            //   }
+            // }
+            divergence.clear();
+            // computation_nt = actual_computation_nt;
+            // std::cout<< computation_nt << "\n";
+            divergence.resize(computation_nt);
+            set_weighted_div();
+            // TODO: check why it doesn't work when replacing data by computation_grid->data (this was segmentation error)
+            // or data or if i use a temporary vector to store this useless laplacian calculation (probably ill-conditionned).
+            std::vector<cvm::real> temp = divergence;
+            std::vector<cvm::real> temp2(computation_grid->data);
+            laplacian_weighted<true>(divergence, temp2);
+            temp.clear();
+            temp2.clear();
+            for (size_t i = 0; i < computation_nt; i++) {
+                divergence[i] += div_border_supplement[i];
+            }
+            div_border_supplement.clear();
+        } else {
+            set_div();
+        }
+        optimize_adam(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
+        if (verbose)
+            cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
+        if (weighted && need_to_extrapolate_weighted_solution) {
+            std::cout << "extrapolating potential" << std::endl;
+            // this->data.resize(nt);
+            extrapolate_potential();
+            std::cout << "potential extrapolated" << std::endl;
+        }
 
-    cvm::real sum = 0.0;
-    cvm::real corr;
-    if (periodic[0]) {
-      corr = gradients->average(); // Enforce PBC by subtracting average gradient
+        // // DEBUG ###########################
+        // auto backup = data;
+        // data = divergence;
+        // std::ofstream os("div.dat");
+        // write_multicol(os);
+        // os.close();
+        // data = weights;
+        // os.open("weights.dat");
+        // write_multicol(os);
+        // os.close();
+        // data = backup;
+        // // DEBUG 2 ###########################
+        // // Compute terms of the Laplacian matrix
+        // std::vector<cvm::real> lap_mat(nt, 0.);
+
+        // std::vector<size_t> cols = {0, 1, 2, 3, 4, 5, nt - 6, nt - 5, nt - 4, nt - 3, nt - 2, nt - 1};
+
+        // for (size_t i = 0; i < cols.size(); i++) {
+        //   this->reset();
+        //   data[cols[i]] = 1.;
+        //   laplacian_weighted<true>(data, lap_mat);
+        //   printf("Col  %3li  | ", cols[i]);
+        //   for (size_t j = 0; j < cols.size(); j++) {
+        //     printf(" %6.1f", lap_mat[cols[j]]);
+        //   }
+        //   printf("\n");
+        // }
+        // DEBUG 2 ###########################
+
+
+        // DEBUG ###########################
+        // auto backup = data;
+        // data = divergence;
+        // std::ofstream os("div.dat");
+        // write_multicol(os);
+        // os.close();
+        // data = weights;
+        // os.open("weights.dat");
+        // write_multicol(os);
+        // os.close();
+        // data = backup;
+        // DEBUG 2 ###########################
+        // Compute terms of the Laplacian matrix
+        // std::vector<cvm::real> lap_mat(nt, 0.);
+
+        // std::vector<size_t> cols = { 0, 1, 2, 3, 4, 5, nt-6, nt-5, nt-4, nt-3, nt-2, nt-1 };
+
+        // for (size_t i = 0; i < cols.size(); i++) {
+        //   this->reset();
+        //   data[cols[i]] = 1.;
+        //   laplacian_weighted<true>(data, lap_mat);
+        //   printf("Col  %3li  | ", cols[i]);
+        //   for (size_t j = 0; j < cols.size(); j++) {
+        //     printf(" %6.1f", lap_mat[cols[j]]);
+        //   }
+        //   printf("\n");
+        // }
+        // DEBUG 2 ###########################
     } else {
-      corr = 0.0;
-    }
-    std::vector<int> ix;
-    // Iterate over valid indices in gradient grid
-    for (ix = new_index(); gradients->index_ok(ix); incr(ix)) {
-      set_value(ix, sum);
-      cvm::real val = gradients->value_output_smoothed(ix, b_smoothed);
-      sum += (val - corr) * widths[0];
-    }
-    if (index_ok(ix)) {
-      // This will happen if non-periodic: then PMF grid has one extra bin wrt gradient grid
-      // If not, sum should be zero
-      set_value(ix, sum);
+        cvm::error("Cannot integrate PMF in dimension > 3\n");
     }
 
-  } else if (nd <= 3) {
-    if (weighted){
-      // // find a nice first starting point
-      // divergence.resize(nt);
-      // set_div();
-      // size_t actual_computation_nt = computation_nt;
-      // computation_nt = nt;
-      // nr_linbcg_sym(false, divergence, data, 1e-3, 50, iter, err);
-      // for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
-      //   bool to_be_considered = true;
-      //   std::vector<int> smaller_grid_index = ix;
-      //   for (size_t i = 0; i < nd; i++) {
-      //     if (ix[i] == 0 or ix[i] == nx[i] - 1) {
-      //       to_be_considered = false;
-      //       break;
-      //     }
-      //     else
-      //       smaller_grid_index[i] -= 1;
-      //   }
-      //   if (to_be_considered) {
-      //     computation_grid->data[computation_grid->address(smaller_grid_index)] = data[address(ix)];
-      //   }
-      // }
-      divergence.clear();
-      // computation_nt = actual_computation_nt;
-      // std::cout<< computation_nt << "\n";
-      divergence.resize(computation_nt);
-      set_weighted_div();
-      // TODO: check why it doesn't work when replacing data by computation_grid->data (this was segmentation error)
-      // or data or if i use a temporary vector to store this useless laplacian calculation (probably ill-conditionned).
-      std::vector<cvm::real> temp = divergence;
-      std::vector<cvm::real> temp2(computation_grid->data);
-      laplacian_weighted<true>(divergence, temp2);
-      temp.clear();
-      temp2.clear();
-      for (size_t i = 0; i < computation_nt; i++){
-        divergence[i] += div_border_supplement[i];
-      }
-      div_border_supplement.clear();
-    }
-    else {
-      set_div();
-    }
-    optimize_adam(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
-    if (verbose)
-      cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
-    if (weighted && need_to_extrapolate_weighted_solution) {
-      std::cout << "extrapolating potential" << std::endl;
-      // this->data.resize(nt);
-      extrapolate_potential();
-      std::cout << "potential extrapolated" << std::endl;
-    }
-
-    // // DEBUG ###########################
-    // auto backup = data;
-    // data = divergence;
-    // std::ofstream os("div.dat");
-    // write_multicol(os);
-    // os.close();
-    // data = weights;
-    // os.open("weights.dat");
-    // write_multicol(os);
-    // os.close();
-    // data = backup;
-    // // DEBUG 2 ###########################
-    // // Compute terms of the Laplacian matrix
-    // std::vector<cvm::real> lap_mat(nt, 0.);
-
-    // std::vector<size_t> cols = {0, 1, 2, 3, 4, 5, nt - 6, nt - 5, nt - 4, nt - 3, nt - 2, nt - 1};
-
-    // for (size_t i = 0; i < cols.size(); i++) {
-    //   this->reset();
-    //   data[cols[i]] = 1.;
-    //   laplacian_weighted<true>(data, lap_mat);
-    //   printf("Col  %3li  | ", cols[i]);
-    //   for (size_t j = 0; j < cols.size(); j++) {
-    //     printf(" %6.1f", lap_mat[cols[j]]);
-    //   }
-    //   printf("\n");
-    // }
-    // DEBUG 2 ###########################
-
-
-    // DEBUG ###########################
-    // auto backup = data;
-    // data = divergence;
-    // std::ofstream os("div.dat");
-    // write_multicol(os);
-    // os.close();
-    // data = weights;
-    // os.open("weights.dat");
-    // write_multicol(os);
-    // os.close();
-    // data = backup;
-    // DEBUG 2 ###########################
-    // Compute terms of the Laplacian matrix
-    // std::vector<cvm::real> lap_mat(nt, 0.);
-
-    // std::vector<size_t> cols = { 0, 1, 2, 3, 4, 5, nt-6, nt-5, nt-4, nt-3, nt-2, nt-1 };
-
-    // for (size_t i = 0; i < cols.size(); i++) {
-    //   this->reset();
-    //   data[cols[i]] = 1.;
-    //   laplacian_weighted<true>(data, lap_mat);
-    //   printf("Col  %3li  | ", cols[i]);
-    //   for (size_t j = 0; j < cols.size(); j++) {
-    //     printf(" %6.1f", lap_mat[cols[j]]);
-    //   }
-    //   printf("\n");
-    // }
-    // DEBUG 2 ###########################
-
-
-  } else {
-    cvm::error("Cannot integrate PMF in dimension > 3\n");
-  }
-
-  return iter;
+    return iter;
 }
 
 
-void colvargrid_integrate::set_div()
-{
-  if (nd == 1)
-    return;
+void colvargrid_integrate::set_div() {
+    if (nd == 1)
+        return;
 
-  for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
-      update_div_local(ix);
-  }
+    for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
+        update_div_local(ix);
+    }
 }
 
-void colvargrid_integrate::set_weighted_div()
-  {
+void colvargrid_integrate::set_weighted_div() {
     sum_count = 0;
     std::vector<int> max_position;
     std::vector<int> min_position;
     sorted_counts = {};
 
     for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
-      size_t count = gradients->samples->value(ix);
-      if (count > 0){
-        insert_into_sorted_list<size_t>(sorted_counts, count);
-      }
+        size_t count = gradients->samples->value(ix);
+        if (count > 0) {
+            insert_into_sorted_list<size_t>(sorted_counts, count);
+        }
     }
 
     upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
@@ -268,192 +255,189 @@ void colvargrid_integrate::set_weighted_div()
     sorted_counts.clear();
     size_t n_points = 0;
     for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
-      size_t count = gradients->samples->value(ix);
-      if (count < lower_threshold_count){
-        sum_count += lower_threshold_count;
-      }
-      else if(count > upper_threshold_count){
-        sum_count += upper_threshold_count;
-      }
-      else{
-        sum_count += count;
-      }
-      n_points++;
-    }
-    m = static_cast<double>(sum_count)/ n_points / 1.5;
-    std::cout << "mean: " << m * 1.5 << " lower_threshold: " << lower_threshold_count<< " upper threshold:" << upper_threshold_count << std::endl;
-  regularized_weights.resize(gradients->nt);
-  for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
-        gradients->incr(ix)) {
-    regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);}
-
-  laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size());
-  // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
-  std::vector<int> neighbor_coordinate(nd);
-  std::vector<int> reference_point_coordinates(nd);
-  std::vector<cvm::real> averaged_normal_vector(nd);
-  cvm::real multiplicity = laplacian_stencil.size();
-
-  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
-        computation_grid->incr(ix)) {
-      for (size_t i = 0; i < laplacian_stencil.size(); i++){
-        std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-        for(size_t dim = 0; dim < nd; dim++){
-          neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+        size_t count = gradients->samples->value(ix);
+        if (count < lower_threshold_count) {
+            sum_count += lower_threshold_count;
+        } else if (count > upper_threshold_count) {
+            sum_count += upper_threshold_count;
+        } else {
+            sum_count += count;
         }
-        cvm::real coefficient = 0;
-        // Calculation of the laplacian coefficient
-        // coefficient = calculate_weight_sum(neighbor_coordinate,weight_stencil[i]); --> Simpler but longer to compute
-        // but only once
-        for (std::vector<int> direction : weight_stencil[i]) {
-          std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
-          for (size_t n = 0; n < nd && n < direction.size(); n++) {
-            weight_coordinate[n] += direction[n];
-          }
-          gradients->wrap_detect_edge(weight_coordinate);
-          coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
+        n_points++;
+    }
+    m = static_cast<double>(sum_count) / n_points / 1.5;
+    std::cout << "mean: " << m * 1.5 << " lower_threshold: " << lower_threshold_count << " upper threshold:" <<
+            upper_threshold_count << std::endl;
+    regularized_weights.resize(gradients->nt);
+    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
+         gradients->incr(ix)) {
+        regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);
+    }
+
+    laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size());
+    // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
+    std::vector<int> neighbor_coordinate(nd);
+    std::vector<int> reference_point_coordinates(nd);
+    std::vector<cvm::real> averaged_normal_vector(nd);
+    cvm::real multiplicity = laplacian_stencil.size();
+    // Precalculation of the laplacian coefficient
+
+    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+         computation_grid->incr(ix)) {
+        for (size_t i = 0; i < laplacian_stencil.size(); i++) {
+            std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+            for (size_t dim = 0; dim < nd; dim++) {
+                neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+            }
+            cvm::real coefficient = 0;
+            //  --> Calling the function makes the code simpler but takes longer to compute
+            // coefficient = calculate_weight_sum(neighbor_coordinate,weight_stencil[i]);
+            for (std::vector<int> direction: weight_stencil[i]) {
+                std::vector<int> weight_coordinate = neighbor_coordinate;
+                // Initialize with stencil_point instead of size
+                for (size_t n = 0; n < nd && n < direction.size(); n++) {
+                    weight_coordinate[n] += direction[n];
+                }
+                gradients->wrap_detect_edge(weight_coordinate);
+                coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
+            }
+            coefficient *= weight_counts[i] / pow(2, (nd - 1) * 2);
+            coefficient += neighbor_in_classic_laplacian_stencil[i] * m;
+            laplacian_coefficients[computation_grid->address(ix) * multiplicity + i] += coefficient;
         }
-        coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
-        coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
-        laplacian_coefficients[computation_grid->address(ix)*multiplicity + i] += coefficient;
     }
-  }
     for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
-        computation_grid->incr(ix)) {
-      update_weighted_div_local(ix);
+         computation_grid->incr(ix)) {
+        update_weighted_div_local(ix);
     }
+}
 
-  }
+void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0) {
+    std::vector<int> ix(ix0);
+    int i, j, k;
 
-void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0)
-{
-  std::vector<int> ix(ix0);
-  int i, j, k;
-
-  // If not periodic, expanded grid ensures that upper neighbors of ix0 are valid grid points
-  if (nd == 1) {
-    return;
-
-  } else if (nd == 2) {
-
-    update_div_local(ix);
-    ix[0]++; wrap(ix);
-    update_div_local(ix);
-    ix[1]++; wrap(ix);
-    update_div_local(ix);
-    ix[0]--; wrap(ix);
-    update_div_local(ix);
-
-  } else if (nd == 3) {
-
-    for (i = 0; i<2; i++) {
-      ix[1] = ix0[1];
-      for (j = 0; j<2; j++) {
-        ix[2] = ix0[2];
-        for (k = 0; k<2; k++) {
-          wrap(ix);
-          update_div_local(ix);
-          ix[2]++;
-        }
+    // If not periodic, expanded grid ensures that upper neighbors of ix0 are valid grid points
+    if (nd == 1) {
+        return;
+    } else if (nd == 2) {
+        update_div_local(ix);
+        ix[0]++;
+        wrap(ix);
+        update_div_local(ix);
         ix[1]++;
-      }
-      ix[0]++;
+        wrap(ix);
+        update_div_local(ix);
+        ix[0]--;
+        wrap(ix);
+        update_div_local(ix);
+    } else if (nd == 3) {
+        for (i = 0; i < 2; i++) {
+            ix[1] = ix0[1];
+            for (j = 0; j < 2; j++) {
+                ix[2] = ix0[2];
+                for (k = 0; k < 2; k++) {
+                    wrap(ix);
+                    update_div_local(ix);
+                    ix[2]++;
+                }
+                ix[1]++;
+            }
+            ix[0]++;
+        }
     }
-  }
 }
 
 
-size_t colvargrid_integrate::get_grad(cvm::real * g, std::vector<int> &ix)
-{
-  size_t i;
-  bool edge = gradients->wrap_detect_edge(ix); // Detect edge if non-PBC
+size_t colvargrid_integrate::get_grad(cvm::real *g, std::vector<int> &ix) {
+    size_t i;
+    bool edge = gradients->wrap_detect_edge(ix); // Detect edge if non-PBC
 
-  if (edge) {
-    for ( i = 0; i<nd; i++ ) {
-          g[i] = 0.0;
+    if (edge) {
+        for (i = 0; i < nd; i++) {
+            g[i] = 0.0;
+        }
+        return 0;
     }
-    return 0;
-  }
 
-  gradients->vector_value_smoothed(ix, g, b_smoothed);
-  if (gradients->samples)
-    return gradients->samples->value(ix);
-  else
-    return 0;
+    gradients->vector_value_smoothed(ix, g, b_smoothed);
+    if (gradients->samples)
+        return gradients->samples->value(ix);
+    else
+        return 0;
 }
 
 
-size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> &ix){
-  size_t count = gradients->samples->value(ix);
-  gradients->vector_value(ix, g);
-  return count;
+size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> &ix) {
+    size_t count = gradients->samples->value(ix);
+    gradients->vector_value(ix, g);
+    return count;
 }
 
 
-void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
-{
-  const size_t linear_index = address(ix0);
-  int i, j, k;
-  std::vector<int> ix = ix0;
-
-  if (nd == 2) {
-    // gradients at grid points surrounding the current scalar grid point
-    cvm::real g00[2]{}, g01[2]{}, g10[2]{}, g11[2]{};
-
-    get_grad(g11, ix);
-    ix[0] = ix0[0] - 1;
-    get_grad(g01, ix);
-    ix[1] = ix0[1] - 1;
-    get_grad(g00, ix);
-    ix[0] = ix0[0];
-    get_grad(g10, ix);
-
-    divergence[linear_index] = ((g10[0]-g00[0] + g11[0]-g01[0]) / widths[0]
-                              + (g01[1]-g00[1] + g11[1]-g10[1]) / widths[1]) * 0.5;
-  } else if (nd == 3) {
-    cvm::real gc[24]; // stores 3d gradients in 8 contiguous bins
-    int index = 0;
-
-    ix[0] = ix0[0] - 1;
-    for (i = 0; i<2; i++) {
-      ix[1] = ix0[1] - 1;
-      for (j = 0; j<2; j++) {
-        ix[2] = ix0[2] - 1;
-        for (k = 0; k<2; k++) {
-          get_grad(gc + index, ix);
-          index += 3;
-          ix[2]++;
+void colvargrid_integrate::update_div_local(const std::vector<int> &ix0) {
+    const size_t linear_index = address(ix0);
+    int i, j, k;
+    std::vector<int> ix = ix0;
+
+    if (nd == 2) {
+        // gradients at grid points surrounding the current scalar grid point
+        cvm::real g00[2], g01[2], g10[2], g11[2];
+
+        get_grad(g11, ix);
+        ix[0] = ix0[0] - 1;
+        get_grad(g01, ix);
+        ix[1] = ix0[1] - 1;
+        get_grad(g00, ix);
+        ix[0] = ix0[0];
+        get_grad(g10, ix);
+
+        divergence[linear_index] = ((g10[0] - g00[0] + g11[0] - g01[0]) / widths[0]
+                                    + (g01[1] - g00[1] + g11[1] - g10[1]) / widths[1]) * 0.5;
+    } else if (nd == 3) {
+        cvm::real gc[24]; // stores 3d gradients in 8 contiguous bins
+        int index = 0;
+
+        ix[0] = ix0[0] - 1;
+        for (i = 0; i < 2; i++) {
+            ix[1] = ix0[1] - 1;
+            for (j = 0; j < 2; j++) {
+                ix[2] = ix0[2] - 1;
+                for (k = 0; k < 2; k++) {
+                    get_grad(gc + index, ix);
+                    index += 3;
+                    ix[2]++;
+                }
+                ix[1]++;
+            }
+            ix[0]++;
         }
-        ix[1]++;
-      }
-      ix[0]++;
-    }
 
-    divergence[linear_index] =
-     ((gc[3*4]-gc[0] + gc[3*5]-gc[3*1] + gc[3*6]-gc[3*2] + gc[3*7]-gc[3*3])
-      / widths[0]
-    + (gc[3*2+1]-gc[0+1] + gc[3*3+1]-gc[3*1+1] + gc[3*6+1]-gc[3*4+1] + gc[3*7+1]-gc[3*5+1])
-      / widths[1]
-    + (gc[3*1+2]-gc[0+2] + gc[3*3+2]-gc[3*2+2] + gc[3*5+2]-gc[3*4+2] + gc[3*7+2]-gc[3*6+2])
-      / widths[2]) * 0.25;
-  }
+        divergence[linear_index] =
+        ((gc[3 * 4] - gc[0] + gc[3 * 5] - gc[3 * 1] + gc[3 * 6] - gc[3 * 2] + gc[3 * 7] - gc[3 * 3])
+         / widths[0]
+         + (gc[3 * 2 + 1] - gc[0 + 1] + gc[3 * 3 + 1] - gc[3 * 1 + 1] + gc[3 * 6 + 1] - gc[3 * 4 + 1] + gc[3 * 7 + 1] -
+            gc[3 * 5 + 1])
+         / widths[1]
+         + (gc[3 * 1 + 2] - gc[0 + 2] + gc[3 * 3 + 2] - gc[3 * 2 + 2] + gc[3 * 5 + 2] - gc[3 * 4 + 2] + gc[3 * 7 + 2] -
+            gc[3 * 6 + 2])
+         / widths[2]) * 0.25;
+    }
 }
 
 
 inline size_t min(size_t a, size_t b) { return a < b ? a : b; }
 
-void colvargrid_integrate::prepare_divergence_calculation()
-{
-  surrounding_points_relative_positions.clear();
-  size_t n_combinations = pow(2, nd);
-  for (size_t i = 0; i < n_combinations; i++) {
-    std::string binary = convert_base_two(i, nd);
-    std::vector<int> surrounding_point_relative_position = {};
-    for (char move_j : binary) {
-      surrounding_point_relative_position.push_back(move_j - '0');
+void colvargrid_integrate::prepare_divergence_calculation() {
+    surrounding_points_relative_positions.clear();
+    size_t n_combinations = pow(2, nd);
+    for (size_t i = 0; i < n_combinations; i++) {
+        std::string binary = convert_base_two(i, nd);
+        std::vector<int> surrounding_point_relative_position = {};
+        for (char move_j: binary) {
+            surrounding_point_relative_position.push_back(move_j - '0');
+        }
+        surrounding_points_relative_positions.push_back(surrounding_point_relative_position);
     }
-    surrounding_points_relative_positions.push_back(surrounding_point_relative_position);
-  }
 }
 
 void colvargrid_integrate::update_weighted_div_local(const std::vector<int> &ix0)
@@ -461,431 +445,434 @@ void colvargrid_integrate::update_weighted_div_local(const std::vector<int> &ix0
 Updates the divergence at the point ix0
 */
 {
-  const size_t linear_index = computation_grid->address(ix0);
-  cvm::real div_at_point = 0;
-  for (std::vector<int> surrounding_point_relative_position :
-        surrounding_points_relative_positions) {
-    std::vector<int> surrounding_point_coordinates = ix0;
-    std::vector<cvm::real> gradient_at_surrounding_point(0, nd);
-    for (size_t i = 0; i < nd; i++) {
-      surrounding_point_coordinates[i] += surrounding_point_relative_position[i];
-    }
+    const size_t linear_index = computation_grid->address(ix0);
+    cvm::real div_at_point = 0;
+    for (std::vector<int> surrounding_point_relative_position:
+         surrounding_points_relative_positions) {
+        std::vector<int> surrounding_point_coordinates = ix0;
+        std::vector<cvm::real> gradient_at_surrounding_point(0, nd);
+        for (size_t i = 0; i < nd; i++) {
+            surrounding_point_coordinates[i] += surrounding_point_relative_position[i];
+        }
 
-    gradients->wrap_detect_edge(surrounding_point_coordinates);
-    get_regularized_F(gradient_at_surrounding_point, surrounding_point_coordinates);
-    cvm::real weight = regularized_weights[gradients->address(surrounding_point_coordinates)];
+        gradients->wrap_detect_edge(surrounding_point_coordinates);
+        get_regularized_F(gradient_at_surrounding_point, surrounding_point_coordinates);
+        cvm::real weight = regularized_weights[gradients->address(surrounding_point_coordinates)];
 
-    for (size_t i = 0; i < nd; i++) {
-      div_at_point +=
-           pow(-1, surrounding_point_relative_position[i] + 1) * gradient_at_surrounding_point[i] * weight / widths[i];
+        for (size_t i = 0; i < nd; i++) {
+            div_at_point +=
+                    pow(-1, surrounding_point_relative_position[i] + 1) * gradient_at_surrounding_point[i] * weight /
+                    widths[i];
+        }
     }
-  }
-  divergence[linear_index] =
-        div_at_point / pow(2, nd - 1);
-
+    divergence[linear_index] =
+            div_at_point / pow(2, nd - 1);
 }
 
 /// Multiplication by sparse matrix representing Laplacian
 /// NOTE: Laplacian must be symmetric for solving with CG
-void colvargrid_integrate::laplacian(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA)
-{
-  if (nd == 2) {
-    // DIMENSION 2
-
-    size_t li, li2;
-    int i, j;
-    cvm::real fact;
-    const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
-    const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
-    const int h = nx[1];
-    const int w = nx[0];
-    // offsets for 4 reference points of the Laplacian stencil
-    int xm = -h;
-    int xp = h;
-    int ym = -1;
-    int yp = 1;
-
-    // NOTE on performance: this version is slightly sub-optimal because
-    // it contains two double loops on the core of the array (for x and y terms)
-    // The slightly faster version is in commit 0254cb5a2958cb2e135f268371c4b45fad34866b
-    // yet it is much uglier, and probably horrible to extend to dimension 3
-    // All terms in the matrix are assigned (=) during the x loops, then updated (+=)
-    // with the y (and z) contributions
-
-
-    // All x components except on x edges
-    li = h; // Skip first column
-
-    // Halve the term on y edges (if any) to preserve symmetry of the Laplacian matrix
-    // (Long Chen, Finite Difference Methods, UCI, 2017)
-    fact = periodic[1] ? 1.0 : 0.5;
-
-    for (i = 1; i < w - 1; i++) {
-      // Full range of j, but factor may change on y edges (j == 0 and j == h-1)
-      LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-      li++;
-      for (j=1; j<h-1; j++) {
-        LA[li] = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-        li++;
-      }
-      LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-      li++;
-    }
-    // Edges along x (x components only)
-    li = 0L; // Follows left edge
-    li2 = h * static_cast<size_t>(w - 1); // Follows right edge
-    if (periodic[0]) {
-      xm = h * (w - 1);
-      xp = h;
-      fact = periodic[1] ? 1.0 : 0.5;
-      LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-      LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-      li++;
-      li2++;
-      for (j=1; j<h-1; j++) {
-        LA[li]  = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-        LA[li2] = ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-        li++;
-        li2++;
-      }
-      LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-      LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-    } else {
-      xm = -h;
-      xp = h;
-      fact = periodic[1] ? 1.0 : 0.5; // Halve in corners in full PBC only
-      // lower corner, "j == 0"
-      LA[li]  = fact * ffx * (A[li + xp] - A[li]);
-      LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-      li++;
-      li2++;
-      for (j=1; j<h-1; j++) {
-        // x gradient (+ y term of laplacian, calculated below)
-        LA[li]  = ffx * (A[li + xp] - A[li]);
-        LA[li2] = ffx * (A[li2 + xm] - A[li2]);
-        li++;
-        li2++;
-      }
-      // upper corner, j == h-1
-      LA[li]  = fact * ffx * (A[li + xp] - A[li]);
-      LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-    }
-
-    // Now adding all y components
-    // All y components except on y edges
-    li = 1; // Skip first element (in first row)
-
-    fact = periodic[0] ? 1.0 : 0.5; // for i == 0
-    for (i = 0; i < w; i++) {
-      // Factor of 1/2 on x edges if non-periodic
-      if (i == 1) fact = 1.0;
-      if (i == w - 1) fact = periodic[0] ? 1.0 : 0.5;
-      for (j=1; j<h-1; j++) {
-        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-        li++;
-      }
-      li += 2; // skip the edges and move to next column
-    }
-    // Edges along y (y components only)
-    li = 0L; // Follows bottom edge
-    li2 = h - 1; // Follows top edge
-    if (periodic[1]) {
-      fact = periodic[0] ? 1.0 : 0.5;
-      ym = h - 1;
-      yp = 1;
-      LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-      LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-      li  += h;
-      li2 += h;
-      for (i=1; i<w-1; i++) {
-        LA[li]  += ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-        LA[li2] += ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-        li  += h;
-        li2 += h;
-      }
-      LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-      LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-    } else {
-      ym = -1;
-      yp = 1;
-      fact = periodic[0] ? 1.0 : 0.5; // Halve in corners in full PBC only
-      // Left corner
-      LA[li]  += fact * ffy * (A[li + yp] - A[li]);
-      LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
-      li  += h;
-      li2 += h;
-      for (i=1; i<w-1; i++) {
-        // y gradient (+ x term of laplacian, calculated above)
-        LA[li]  += ffy * (A[li + yp] - A[li]);
-        LA[li2] += ffy * (A[li2 + ym] - A[li2]);
-        li  += h;
-        li2 += h;
-      }
-      // Right corner
-      LA[li]  += fact * ffy * (A[li + yp] - A[li]);
-      LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
-    }
-
-  } else if (nd == 3) {
-    // DIMENSION 3
-
-    int i, j, k;
-    size_t li, li2;
-    cvm::real fact = 1.0;
-    const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
-    const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
-    const cvm::real ffz = 1.0 / (widths[2] * widths[2]);
-    const int h = nx[2]; // height
-    const int d = nx[1]; // depth
-    const int w = nx[0]; // width
-    // offsets for 6 reference points of the Laplacian stencil
-    int xm = -d * h;
-    int xp = d * h;
-    int ym = -h;
-    int yp = h;
-    int zm = -1;
-    int zp = 1;
-
-    cvm::real factx = periodic[0] ? 1 : 0.5; // factor to be applied on x edges
-    cvm::real facty = periodic[1] ? 1 : 0.5; // same for y
-    cvm::real factz = periodic[2] ? 1 : 0.5; // same for z
-    cvm::real ifactx = 1 / factx;
-    cvm::real ifacty = 1 / facty;
-    cvm::real ifactz = 1 / factz;
-
-    // All x components except on x edges
-    li = d * static_cast<size_t>(h); // Skip left slab
-    fact = facty * factz;
-    for (i=1; i<w-1; i++) {
-      for (j=0; j<d; j++) { // full range of y
-        if (j == 1) fact *= ifacty;
-        if (j == d-1) fact *= facty;
-        LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-        li++;
-        fact *= ifactz;
-        for (k=1; k<h-1; k++) { // full range of z
-          LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-          li++;
-        }
-        fact *= factz;
-        LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-        li++;
-      }
-    }
-    // Edges along x (x components only)
-    li = 0L; // Follows left slab
-    li2 = static_cast<size_t>(d) * h * (w - 1); // Follows right slab
-    if (periodic[0]) {
-      xm = d * h * (w - 1);
-      xp = d * h;
-      fact = facty * factz;
-      for (j=0; j<d; j++) {
-        if (j == 1) fact *= ifacty;
-        if (j == d-1) fact *= facty;
-        LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-        LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-        li++;
-        li2++;
-        fact *= ifactz;
-        for (k=1; k<h-1; k++) {
-          LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-          LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-          li++;
-          li2++;
+void colvargrid_integrate::laplacian(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA) {
+    if (nd == 2) {
+        // DIMENSION 2
+
+        size_t li, li2;
+        int i, j;
+        cvm::real fact;
+        const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
+        const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
+        const int h = nx[1];
+        const int w = nx[0];
+        // offsets for 4 reference points of the Laplacian stencil
+        int xm = -h;
+        int xp = h;
+        int ym = -1;
+        int yp = 1;
+
+        // NOTE on performance: this version is slightly sub-optimal because
+        // it contains two double loops on the core of the array (for x and y terms)
+        // The slightly faster version is in commit 0254cb5a2958cb2e135f268371c4b45fad34866b
+        // yet it is much uglier, and probably horrible to extend to dimension 3
+        // All terms in the matrix are assigned (=) during the x loops, then updated (+=)
+        // with the y (and z) contributions
+
+
+        // All x components except on x edges
+        li = h; // Skip first column
+
+        // Halve the term on y edges (if any) to preserve symmetry of the Laplacian matrix
+        // (Long Chen, Finite Difference Methods, UCI, 2017)
+        fact = periodic[1] ? 1.0 : 0.5;
+
+        for (i = 1; i < w - 1; i++) {
+            // Full range of j, but factor may change on y edges (j == 0 and j == h-1)
+            LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+            li++;
+            for (j = 1; j < h - 1; j++) {
+                LA[li] = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+                li++;
+            }
+            LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+            li++;
         }
-        fact *= factz;
-        LA[li]  = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-        LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-        li++;
-        li2++;
-      }
-    } else {
-      xm = -d * h;
-      xp = d * h;
-      fact = facty * factz;
-      for (j=0; j<d; j++) {
-        if (j == 1) fact *= ifacty;
-        if (j == d-1) fact *= facty;
-        LA[li]  = fact * ffx * (A[li + xp] - A[li]);
-        LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-        li++;
-        li2++;
-        fact *= ifactz;
-        for (k = 1; k < h - 1; k++) {
-          // x gradient (+ y, z terms of laplacian, calculated below)
-          LA[li]  = fact * ffx * (A[li + xp] - A[li]);
-          LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-          li++;
-          li2++;
+        // Edges along x (x components only)
+        li = 0L; // Follows left edge
+        li2 = h * static_cast<size_t>(w - 1); // Follows right edge
+        if (periodic[0]) {
+            xm = h * (w - 1);
+            xp = h;
+            fact = periodic[1] ? 1.0 : 0.5;
+            LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+            LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+            li++;
+            li2++;
+            for (j = 1; j < h - 1; j++) {
+                LA[li] = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+                LA[li2] = ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+                li++;
+                li2++;
+            }
+            LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+            LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+        } else {
+            xm = -h;
+            xp = h;
+            fact = periodic[1] ? 1.0 : 0.5; // Halve in corners in full PBC only
+            // lower corner, "j == 0"
+            LA[li] = fact * ffx * (A[li + xp] - A[li]);
+            LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+            li++;
+            li2++;
+            for (j = 1; j < h - 1; j++) {
+                // x gradient (+ y term of laplacian, calculated below)
+                LA[li] = ffx * (A[li + xp] - A[li]);
+                LA[li2] = ffx * (A[li2 + xm] - A[li2]);
+                li++;
+                li2++;
+            }
+            // upper corner, j == h-1
+            LA[li] = fact * ffx * (A[li + xp] - A[li]);
+            LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
         }
-        fact *= factz;
-        LA[li]  = fact * ffx * (A[li + xp] - A[li]);
-        LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-        li++;
-        li2++;
-      }
-    }
 
-    // Now adding all y components
-    // All y components except on y edges
-    li = h; // Skip first column (in front slab)
-    fact = factx * factz;
-    for (i=0; i<w; i++) { // full range of x
-      if (i == 1) fact *= ifactx;
-      if (i == w-1) fact *= factx;
-      for (j=1; j<d-1; j++) {
-        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-        li++;
-        fact *= ifactz;
-        for (k=1; k<h-1; k++) {
-          LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-          li++;
+        // Now adding all y components
+        // All y components except on y edges
+        li = 1; // Skip first element (in first row)
+
+        fact = periodic[0] ? 1.0 : 0.5; // for i == 0
+        for (i = 0; i < w; i++) {
+            // Factor of 1/2 on x edges if non-periodic
+            if (i == 1) fact = 1.0;
+            if (i == w - 1) fact = periodic[0] ? 1.0 : 0.5;
+            for (j = 1; j < h - 1; j++) {
+                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+                li++;
+            }
+            li += 2; // skip the edges and move to next column
         }
-        fact *= factz;
-        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-        li++;
-      }
-      li += 2 * h; // skip columns in front and back slabs
-    }
-    // Edges along y (y components only)
-    li = 0L; // Follows front slab
-    li2 = h * static_cast<size_t>(d - 1); // Follows back slab
-    if (periodic[1]) {
-      ym = h * (d - 1);
-      yp = h;
-      fact = factx * factz;
-      for (i=0; i<w; i++) {
-        if (i == 1) fact *= ifactx;
-        if (i == w-1) fact *= factx;
-        LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-        LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-        li++;
-        li2++;
-        fact *= ifactz;
-        for (k=1; k<h-1; k++) {
-          LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-          LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-          li++;
-          li2++;
+        // Edges along y (y components only)
+        li = 0L; // Follows bottom edge
+        li2 = h - 1; // Follows top edge
+        if (periodic[1]) {
+            fact = periodic[0] ? 1.0 : 0.5;
+            ym = h - 1;
+            yp = 1;
+            LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+            LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+            li += h;
+            li2 += h;
+            for (i = 1; i < w - 1; i++) {
+                LA[li] += ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+                LA[li2] += ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+                li += h;
+                li2 += h;
+            }
+            LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+            LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+        } else {
+            ym = -1;
+            yp = 1;
+            fact = periodic[0] ? 1.0 : 0.5; // Halve in corners in full PBC only
+            // Left corner
+            LA[li] += fact * ffy * (A[li + yp] - A[li]);
+            LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+            li += h;
+            li2 += h;
+            for (i = 1; i < w - 1; i++) {
+                // y gradient (+ x term of laplacian, calculated above)
+                LA[li] += ffy * (A[li + yp] - A[li]);
+                LA[li2] += ffy * (A[li2 + ym] - A[li2]);
+                li += h;
+                li2 += h;
+            }
+            // Right corner
+            LA[li] += fact * ffy * (A[li + yp] - A[li]);
+            LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
         }
-        fact *= factz;
-        LA[li]  += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-        LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-        li++;
-        li2++;
-        li  += h * static_cast<size_t>(d - 1);
-        li2 += h * static_cast<size_t>(d - 1);
-      }
-    } else {
-      ym = -h;
-      yp = h;
-      fact = factx * factz;
-      for (i=0; i<w; i++) {
-        if (i == 1) fact *= ifactx;
-        if (i == w-1) fact *= factx;
-        LA[li]  += fact * ffy * (A[li + yp] - A[li]);
-        LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
-        li++;
-        li2++;
-        fact *= ifactz;
-        for (k = 1; k < h - 1; k++) {
-          // y gradient (+ x, z terms of laplacian, calculated above and below)
-          LA[li]  += fact * ffy * (A[li + yp] - A[li]);
-          LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
-          li++;
-          li2++;
+    } else if (nd == 3) {
+        // DIMENSION 3
+
+        int i, j, k;
+        size_t li, li2;
+        cvm::real fact = 1.0;
+        const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
+        const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
+        const cvm::real ffz = 1.0 / (widths[2] * widths[2]);
+        const int h = nx[2]; // height
+        const int d = nx[1]; // depth
+        const int w = nx[0]; // width
+        // offsets for 6 reference points of the Laplacian stencil
+        int xm = -d * h;
+        int xp = d * h;
+        int ym = -h;
+        int yp = h;
+        int zm = -1;
+        int zp = 1;
+
+        cvm::real factx = periodic[0] ? 1 : 0.5; // factor to be applied on x edges
+        cvm::real facty = periodic[1] ? 1 : 0.5; // same for y
+        cvm::real factz = periodic[2] ? 1 : 0.5; // same for z
+        cvm::real ifactx = 1 / factx;
+        cvm::real ifacty = 1 / facty;
+        cvm::real ifactz = 1 / factz;
+
+        // All x components except on x edges
+        li = d * static_cast<size_t>(h); // Skip left slab
+        fact = facty * factz;
+        for (i = 1; i < w - 1; i++) {
+            for (j = 0; j < d; j++) {
+                // full range of y
+                if (j == 1) fact *= ifacty;
+                if (j == d - 1) fact *= facty;
+                LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+                li++;
+                fact *= ifactz;
+                for (k = 1; k < h - 1; k++) {
+                    // full range of z
+                    LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+                    li++;
+                }
+                fact *= factz;
+                LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+                li++;
+            }
+        }
+        // Edges along x (x components only)
+        li = 0L; // Follows left slab
+        li2 = static_cast<size_t>(d) * h * (w - 1); // Follows right slab
+        if (periodic[0]) {
+            xm = d * h * (w - 1);
+            xp = d * h;
+            fact = facty * factz;
+            for (j = 0; j < d; j++) {
+                if (j == 1) fact *= ifacty;
+                if (j == d - 1) fact *= facty;
+                LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+                LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+                li++;
+                li2++;
+                fact *= ifactz;
+                for (k = 1; k < h - 1; k++) {
+                    LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+                    LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+                    li++;
+                    li2++;
+                }
+                fact *= factz;
+                LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+                LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+                li++;
+                li2++;
+            }
+        } else {
+            xm = -d * h;
+            xp = d * h;
+            fact = facty * factz;
+            for (j = 0; j < d; j++) {
+                if (j == 1) fact *= ifacty;
+                if (j == d - 1) fact *= facty;
+                LA[li] = fact * ffx * (A[li + xp] - A[li]);
+                LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+                li++;
+                li2++;
+                fact *= ifactz;
+                for (k = 1; k < h - 1; k++) {
+                    // x gradient (+ y, z terms of laplacian, calculated below)
+                    LA[li] = fact * ffx * (A[li + xp] - A[li]);
+                    LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+                    li++;
+                    li2++;
+                }
+                fact *= factz;
+                LA[li] = fact * ffx * (A[li + xp] - A[li]);
+                LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+                li++;
+                li2++;
+            }
         }
-        fact *= factz;
-        LA[li]  += fact * ffy * (A[li + yp] - A[li]);
-        LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
-        li++;
-        li2++;
-        li  += h * static_cast<size_t>(d - 1);
-        li2 += h * static_cast<size_t>(d - 1);
-      }
-    }
 
-    // Now adding all z components
-    // All z components except on z edges
-    li = 1; // Skip first element (in bottom slab)
-    fact = factx * facty;
-    for (i=0; i<w; i++) { // full range of x
-      if (i == 1) fact *= ifactx;
-      if (i == w-1) fact *= factx;
-      for (k=1; k<h-1; k++) {
-        LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-        li++;
-      }
-      fact *= ifacty;
-      li += 2; // skip edge slabs
-      for (j=1; j<d-1; j++) { // full range of y
-        for (k=1; k<h-1; k++) {
-          LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-          li++;
+        // Now adding all y components
+        // All y components except on y edges
+        li = h; // Skip first column (in front slab)
+        fact = factx * factz;
+        for (i = 0; i < w; i++) {
+            // full range of x
+            if (i == 1) fact *= ifactx;
+            if (i == w - 1) fact *= factx;
+            for (j = 1; j < d - 1; j++) {
+                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+                li++;
+                fact *= ifactz;
+                for (k = 1; k < h - 1; k++) {
+                    LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+                    li++;
+                }
+                fact *= factz;
+                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+                li++;
+            }
+            li += 2 * h; // skip columns in front and back slabs
         }
-        li += 2; // skip edge slabs
-      }
-      fact *= facty;
-      for (k=1; k<h-1; k++) {
-        LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-        li++;
-      }
-      li += 2; // skip edge slabs
-    }
-    // Edges along z (z components onlz)
-    li = 0; // Follows bottom slab
-    li2 = h - 1; // Follows top slab
-    if (periodic[2]) {
-      zm = h - 1;
-      zp = 1;
-      fact = factx * facty;
-      for (i=0; i<w; i++) {
-        if (i == 1) fact *= ifactx;
-        if (i == w-1) fact *= factx;
-        LA[li]  += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-        LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
-        li  += h;
-        li2 += h;
-        fact *= ifacty;
-        for (j=1; j<d-1; j++) {
-          LA[li]  += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-          LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
-          li  += h;
-          li2 += h;
+        // Edges along y (y components only)
+        li = 0L; // Follows front slab
+        li2 = h * static_cast<size_t>(d - 1); // Follows back slab
+        if (periodic[1]) {
+            ym = h * (d - 1);
+            yp = h;
+            fact = factx * factz;
+            for (i = 0; i < w; i++) {
+                if (i == 1) fact *= ifactx;
+                if (i == w - 1) fact *= factx;
+                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+                LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+                li++;
+                li2++;
+                fact *= ifactz;
+                for (k = 1; k < h - 1; k++) {
+                    LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+                    LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+                    li++;
+                    li2++;
+                }
+                fact *= factz;
+                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+                LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+                li++;
+                li2++;
+                li += h * static_cast<size_t>(d - 1);
+                li2 += h * static_cast<size_t>(d - 1);
+            }
+        } else {
+            ym = -h;
+            yp = h;
+            fact = factx * factz;
+            for (i = 0; i < w; i++) {
+                if (i == 1) fact *= ifactx;
+                if (i == w - 1) fact *= factx;
+                LA[li] += fact * ffy * (A[li + yp] - A[li]);
+                LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+                li++;
+                li2++;
+                fact *= ifactz;
+                for (k = 1; k < h - 1; k++) {
+                    // y gradient (+ x, z terms of laplacian, calculated above and below)
+                    LA[li] += fact * ffy * (A[li + yp] - A[li]);
+                    LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+                    li++;
+                    li2++;
+                }
+                fact *= factz;
+                LA[li] += fact * ffy * (A[li + yp] - A[li]);
+                LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+                li++;
+                li2++;
+                li += h * static_cast<size_t>(d - 1);
+                li2 += h * static_cast<size_t>(d - 1);
+            }
         }
-        fact *= facty;
-        LA[li]  += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-        LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
-        li  += h;
-        li2 += h;
-      }
-    } else {
-      zm = -1;
-      zp = 1;
-      fact = factx * facty;
-      for (i=0; i<w; i++) {
-        if (i == 1) fact *= ifactx;
-        if (i == w-1) fact *= factx;
-        LA[li]  += fact * ffz * (A[li + zp] - A[li]);
-        LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
-        li  += h;
-        li2 += h;
-        fact *= ifacty;
-        for (j = 1; j < d - 1; j++) {
-          // z gradient (+ x, y terms of laplacian, calculated above)
-          LA[li]  += fact * ffz * (A[li + zp] - A[li]);
-          LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
-          li  += h;
-          li2 += h;
+
+        // Now adding all z components
+        // All z components except on z edges
+        li = 1; // Skip first element (in bottom slab)
+        fact = factx * facty;
+        for (i = 0; i < w; i++) {
+            // full range of x
+            if (i == 1) fact *= ifactx;
+            if (i == w - 1) fact *= factx;
+            for (k = 1; k < h - 1; k++) {
+                LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+                li++;
+            }
+            fact *= ifacty;
+            li += 2; // skip edge slabs
+            for (j = 1; j < d - 1; j++) {
+                // full range of y
+                for (k = 1; k < h - 1; k++) {
+                    LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+                    li++;
+                }
+                li += 2; // skip edge slabs
+            }
+            fact *= facty;
+            for (k = 1; k < h - 1; k++) {
+                LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+                li++;
+            }
+            li += 2; // skip edge slabs
+        }
+        // Edges along z (z components onlz)
+        li = 0; // Follows bottom slab
+        li2 = h - 1; // Follows top slab
+        if (periodic[2]) {
+            zm = h - 1;
+            zp = 1;
+            fact = factx * facty;
+            for (i = 0; i < w; i++) {
+                if (i == 1) fact *= ifactx;
+                if (i == w - 1) fact *= factx;
+                LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+                LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
+                li += h;
+                li2 += h;
+                fact *= ifacty;
+                for (j = 1; j < d - 1; j++) {
+                    LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+                    LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
+                    li += h;
+                    li2 += h;
+                }
+                fact *= facty;
+                LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+                LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
+                li += h;
+                li2 += h;
+            }
+        } else {
+            zm = -1;
+            zp = 1;
+            fact = factx * facty;
+            for (i = 0; i < w; i++) {
+                if (i == 1) fact *= ifactx;
+                if (i == w - 1) fact *= factx;
+                LA[li] += fact * ffz * (A[li + zp] - A[li]);
+                LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
+                li += h;
+                li2 += h;
+                fact *= ifacty;
+                for (j = 1; j < d - 1; j++) {
+                    // z gradient (+ x, y terms of laplacian, calculated above)
+                    LA[li] += fact * ffz * (A[li + zp] - A[li]);
+                    LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
+                    li += h;
+                    li2 += h;
+                }
+                fact *= facty;
+                LA[li] += fact * ffz * (A[li + zp] - A[li]);
+                LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
+                li += h;
+                li2 += h;
+            }
         }
-        fact *= facty;
-        LA[li]  += fact * ffz * (A[li + zp] - A[li]);
-        LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
-        li  += h;
-        li2 += h;
-      }
     }
-  }
 }
 
 
@@ -902,232 +889,281 @@ void colvargrid_integrate::asolve(const std::vector<cvm::real> &b, std::vector<c
 
 /// Multiplication by sparse matrix representing Laplacian
 /// NOTE: Laplacian must be symmetric for solving with CG
-template<bool initialize_div_supplement> void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA)
-{
-  if (initialize_div_supplement) {
-    div_border_supplement.resize(divergence.size());
-  }
-    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix); computation_grid->incr(ix)){
-      LA[computation_grid->address(ix)] = 0;
-      if (initialize_div_supplement)
-        div_border_supplement[computation_grid->address(ix)] = 0;
+template<bool initialize_div_supplement>
+void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA) {
+    if (initialize_div_supplement) {
+        div_border_supplement.resize(divergence.size());
     }
-
-  // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
-  std::vector<int> neighbor_coordinate(nd);
-  std::vector<int> reference_point_coordinates(nd);
-  std::vector<cvm::real> averaged_normal_vector(nd);
-  cvm::real multiplicity = laplacian_stencil.size();
-
-  // #pragma omp parallel for
-  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);computation_grid->incr(ix)) {
-
-      for (size_t i = 0; i < laplacian_stencil.size(); i++){
-        std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-        for(size_t dim = 0; dim < nd; dim++){
-          neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix); computation_grid->
+         incr(ix)) {
+        LA[computation_grid->address(ix)] = 0;
+        if (initialize_div_supplement)
+            div_border_supplement[computation_grid->address(ix)] = 0;
+         }
+    // for testing
+    // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
+    if (m_num_threads == 1) {
+        for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
+            std::vector<int> neighbor_coordinate(nd);
+            std::vector<int> reference_point_coordinates(nd);
+            std::vector<cvm::real> averaged_normal_vector(nd);
+            cvm::real multiplicity = laplacian_stencil.size();
+            std::vector<int> ix(nd);
+            computation_grid->index(grid_address, ix);
+            for (size_t i = 0; i < laplacian_stencil.size(); i++) {
+                std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+                for (size_t dim = 0; dim < nd; dim++) {
+                    neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+                }
+                bool virtual_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+                cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
+                // // Calculation of the laplacian coefficient, when memory is not sufficient to precompute them
+                // cvm::real coefficient =0;
+                // for (std::vector<int> direction : weight_stencil[i]) {
+                //   std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
+                //   for (size_t n = 0; n < nd && n < direction.size(); n++) {
+                //     weight_coordinate[n] += direction[n];
+                //   }
+                //   gradients->wrap_detect_edge(weight_coordinate);
+                //   coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
+                // }
+                // coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
+                // coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
+
+                if (!virtual_point) {
+                    LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
+                    // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
+                } else {
+                    computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+                    LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
+                    // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
+
+                    if (initialize_div_supplement) {
+                        cvm::real div_supplement_term = 0;
+                        averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
+                        for (size_t dim = 0; dim < nd; dim++) {
+                            div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] * widths[
+                                dim];
+                        }
+                        div_border_supplement[grid_address] -= div_supplement_term * coefficient;
+                    }
+                }
+            }
         }
-        bool virtual_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
-        cvm::real coefficient = laplacian_coefficients[computation_grid->address(ix)*multiplicity + i];
-        // // Calculation of the laplacian coefficient
-        // for (std::vector<int> direction : weight_stencil[i]) {
-        //   std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
-        //   for (size_t n = 0; n < nd && n < direction.size(); n++) {
-        //     weight_coordinate[n] += direction[n];
-        //   }
-        //   gradients->wrap_detect_edge(weight_coordinate);
-        //   coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
-        // }
-        // coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
-        // coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
-
-        if (!virtual_point) {
-          // #pragma omp atomic
-          LA[computation_grid->address(ix)] += coefficient * A[computation_grid->address(neighbor_coordinate)];
-          // TODO: delete this after testing
-          // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
-        } else {
-          computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
-          // #pragma omp atomic
-          LA[computation_grid->address(ix)] += coefficient * A[computation_grid->address(reference_point_coordinates)];
-          // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
-
-          if (initialize_div_supplement){
-            cvm::real div_supplement_term = 0;
-            averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
-            for (size_t dim = 0; dim < nd; dim++){
-              div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] * widths[dim];
+    }
+    else{
+#ifdef _OPENMP
+#pragma omp parallel for // schedule(static, 128)
+
+    for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
+        std::vector<int> neighbor_coordinate(nd);
+        std::vector<int> reference_point_coordinates(nd);
+        std::vector<cvm::real> averaged_normal_vector(nd);
+        cvm::real multiplicity = laplacian_stencil.size();
+        std::vector<int> ix(nd);
+        computation_grid->index(grid_address, ix);
+        for (size_t i = 0; i < laplacian_stencil.size(); i++) {
+            std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+            for (size_t dim = 0; dim < nd; dim++) {
+                neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+            }
+            bool virtual_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+            cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
+            // // Calculation of the laplacian coefficient, when memory is not sufficient to precompute them
+            // cvm::real coefficient =0;
+            // for (std::vector<int> direction : weight_stencil[i]) {
+            //   std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
+            //   for (size_t n = 0; n < nd && n < direction.size(); n++) {
+            //     weight_coordinate[n] += direction[n];
+            //   }
+            //   gradients->wrap_detect_edge(weight_coordinate);
+            //   coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
+            // }
+            // coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
+            // coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
+
+            if (!virtual_point) {
+                LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
+                // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
+            } else {
+                computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+                LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
+                // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
+
+                if (initialize_div_supplement) {
+                    cvm::real div_supplement_term = 0;
+                    averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
+                    for (size_t dim = 0; dim < nd; dim++) {
+                        div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] * widths[
+                            dim];
+                    }
+                    div_border_supplement[grid_address] -= div_supplement_term * coefficient;
+                }
             }
-            div_border_supplement[computation_grid->address(ix)] -= div_supplement_term* coefficient;
-          }
         }
     }
-  }
+#else
+        cvm::error("multiple threads required in weighted poisson integration, but this binary is not linked "
+                   "with a supported threading library.\n");
+#endif
+}
 }
 
-void colvargrid_integrate::prepare_laplacian_calculation()
-{
-  laplacian_stencil.resize(std::pow(3, nd));
-  weight_stencil.resize(std::pow(3, nd));
-  weight_counts.resize(std::pow(3, nd));
-  neighbor_in_classic_laplacian_stencil.resize(std::pow(3, nd));
-  for (int i = 0; i < std::pow(3, nd); i++) {
-    // for each point in the stencil (for each dimension the relative coordinate can be +1, 0 ,-1)
-    std::string base_3 = convert_base_three(i);
-    std::vector<int> direction;
-    std::vector<std::vector<int>> weights_relative_positions = {
-        {}}; // relative to the point of the stencil
-    double weights_count = 0;
-    int dim = 0;
-    int number_of_non_zero_coordinates = 0;
-    int non_zero_coordinate = -1;
-    for (char direction_j : base_3) {
-      int displacement_j = direction_j - '0';
-      displacement_j -= 1;
-      direction.push_back(displacement_j);
-      switch (displacement_j) {
-      case -1:
-        weights_count += 1.0 / (widths[dim] * widths[dim]);
-        weights_relative_positions =
-            update_weight_relative_positions(weights_relative_positions, std::vector<int>{1});
-        non_zero_coordinate = dim;
-        number_of_non_zero_coordinates++;
-        break;
-      case 0:
-        weights_count += -1.0 / (widths[dim] * widths[dim]);
-        weights_relative_positions =
-            update_weight_relative_positions(weights_relative_positions, std::vector<int>{0, 1});
-        break;
-      case 1:
-        weights_count += 1.0 / (widths[dim] * widths[dim]);
-        weights_relative_positions =
-            update_weight_relative_positions(weights_relative_positions, std::vector<int>{0});
-        non_zero_coordinate = dim;
-        number_of_non_zero_coordinates++;
-        break;
-      }
-      dim++;
-    }
-    // Store computed values in stencil maps
-    laplacian_stencil[i] = direction;
-    weight_stencil[i] = weights_relative_positions;
-    weight_counts[i] = weights_count;
-
-    // Store classic laplacian stencil information
-    if (number_of_non_zero_coordinates <= 1) {
-      if (non_zero_coordinate != -1)
-        neighbor_in_classic_laplacian_stencil[i] =
-            1 / (widths[non_zero_coordinate] * widths[non_zero_coordinate]);
-      else {
-        float sum = 0;
-        for (size_t i = 0; i < nd; i++) {
-          sum -= 2 / (widths[i] * widths[i]);
+void colvargrid_integrate::prepare_laplacian_calculation() {
+    laplacian_stencil.resize(std::pow(3, nd));
+    weight_stencil.resize(std::pow(3, nd));
+    weight_counts.resize(std::pow(3, nd));
+    neighbor_in_classic_laplacian_stencil.resize(std::pow(3, nd));
+    for (int i = 0; i < std::pow(3, nd); i++) {
+        // for each point in the stencil (for each dimension the relative coordinate can be +1, 0 ,-1)
+        std::string base_3 = convert_base_three(i);
+        std::vector<int> direction;
+        std::vector<std::vector<int> > weights_relative_positions = {
+            {}
+        }; // relative to the point of the stencil
+        double weights_count = 0;
+        int dim = 0;
+        int number_of_non_zero_coordinates = 0;
+        int non_zero_coordinate = -1;
+        for (char direction_j: base_3) {
+            int displacement_j = direction_j - '0';
+            displacement_j -= 1;
+            direction.push_back(displacement_j);
+            switch (displacement_j) {
+                case -1:
+                    weights_count += 1.0 / (widths[dim] * widths[dim]);
+                    weights_relative_positions =
+                            update_weight_relative_positions(weights_relative_positions, std::vector<int>{1});
+                    non_zero_coordinate = dim;
+                    number_of_non_zero_coordinates++;
+                    break;
+                case 0:
+                    weights_count += -1.0 / (widths[dim] * widths[dim]);
+                    weights_relative_positions =
+                            update_weight_relative_positions(weights_relative_positions, std::vector<int>{0, 1});
+                    break;
+                case 1:
+                    weights_count += 1.0 / (widths[dim] * widths[dim]);
+                    weights_relative_positions =
+                            update_weight_relative_positions(weights_relative_positions, std::vector<int>{0});
+                    non_zero_coordinate = dim;
+                    number_of_non_zero_coordinates++;
+                    break;
+            }
+            dim++;
+        }
+        // Store computed values in stencil maps
+        laplacian_stencil[i] = direction;
+        weight_stencil[i] = weights_relative_positions;
+        weight_counts[i] = weights_count;
+
+        // Store classic laplacian stencil information
+        if (number_of_non_zero_coordinates <= 1) {
+            if (non_zero_coordinate != -1)
+                neighbor_in_classic_laplacian_stencil[i] =
+                        1 / (widths[non_zero_coordinate] * widths[non_zero_coordinate]);
+            else {
+                float sum = 0;
+                for (size_t i = 0; i < nd; i++) {
+                    sum -= 2 / (widths[i] * widths[i]);
+                }
+                neighbor_in_classic_laplacian_stencil[i] = sum;
+            }
+        } else {
+            neighbor_in_classic_laplacian_stencil[i] = 0;
         }
-        neighbor_in_classic_laplacian_stencil[i] = sum;
-      }
-    } else {
-      neighbor_in_classic_laplacian_stencil[i] = 0;
     }
-  }
 }
 
-void colvargrid_integrate::print_laplacian_preparations()
-{
-  for (int i = 0; i < std::pow(3, nd); i++) {
-    std::cout << "Stencil " << i << " is [";
-    for (size_t j = 0; j < laplacian_stencil[i].size(); ++j) {
-      std::cout << laplacian_stencil[i][j];
-      if (j < laplacian_stencil[i].size() - 1)
-        std::cout << ", ";
+void colvargrid_integrate::print_laplacian_preparations() {
+    for (int i = 0; i < std::pow(3, nd); i++) {
+        std::cout << "Stencil " << i << " is [";
+        for (size_t j = 0; j < laplacian_stencil[i].size(); ++j) {
+            std::cout << laplacian_stencil[i][j];
+            if (j < laplacian_stencil[i].size() - 1)
+                std::cout << ", ";
+        }
+        std::cout << "]" << std::endl;
     }
-    std::cout << "]" << std::endl;
-  }
-  std::cout << std::endl;
-  std::cout << "weight stencil" << std::endl;
-  for (int i = 0; i < std::pow(3, nd); i++) {
-    std::cout << "Stencil " << i << " is [";
-    for (size_t j = 0; j < weight_stencil[i].size(); ++j) {
-      std::cout << vec_to_string(weight_stencil[i][j]);
-      if (j < weight_stencil[i].size() - 1)
-        std::cout << ", ";
+    std::cout << std::endl;
+    std::cout << "weight stencil" << std::endl;
+    for (int i = 0; i < std::pow(3, nd); i++) {
+        std::cout << "Stencil " << i << " is [";
+        for (size_t j = 0; j < weight_stencil[i].size(); ++j) {
+            std::cout << vec_to_string(weight_stencil[i][j]);
+            if (j < weight_stencil[i].size() - 1)
+                std::cout << ", ";
+        }
+        std::cout << "]" << std::endl;
     }
-    std::cout << "]" << std::endl;
-  }
-  std::cout << std::endl;
-  std::cout << "weight_counts" << std::endl;
-  for (size_t i = 0; i < std::pow(3, nd); i++) {
-    std::cout << "Stencil " << i << " is [";
-    std::cout << weight_counts[i] << "]" << std::endl;
-  }
-  std::cout << std::endl;
-  std::cout << "neighbor_in_classic_laplacian_stencil" << std::endl;
-  for (size_t i = 0; i < std::pow(3, nd); i++) {
-    std::cout << "Stencil " << i << " is [";
-    std::cout << neighbor_in_classic_laplacian_stencil[i] << "]" << std::endl;
-  }
-  std::cout << std::endl;
+    std::cout << std::endl;
+    std::cout << "weight_counts" << std::endl;
+    for (size_t i = 0; i < std::pow(3, nd); i++) {
+        std::cout << "Stencil " << i << " is [";
+        std::cout << weight_counts[i] << "]" << std::endl;
+    }
+    std::cout << std::endl;
+    std::cout << "neighbor_in_classic_laplacian_stencil" << std::endl;
+    for (size_t i = 0; i < std::pow(3, nd); i++) {
+        std::cout << "Stencil " << i << " is [";
+        std::cout << neighbor_in_classic_laplacian_stencil[i] << "]" << std::endl;
+    }
+    std::cout << std::endl;
 }
 
-std::vector<std::vector<int>> colvargrid_integrate::update_weight_relative_positions(
-    std::vector<std::vector<int>> &weights_relative_positions, std::vector<int> direction)
-{
-
-  std::vector<std::vector<int>> result;
-
-  // For each weight direction and each existing relative position,
-  // create a new position by appending the weight direction
-  for (int weight_direction : direction) {
-    for (const auto &weight_relative_position : weights_relative_positions) {
-      // Clone the original position
-      std::vector<int> weight_relative_position_clone = weight_relative_position;
-      // Append the new direction
-      weight_relative_position_clone.push_back(weight_direction);
-      // Add to result
-      result.push_back(weight_relative_position_clone);
+std::vector<std::vector<int> > colvargrid_integrate::update_weight_relative_positions(
+    std::vector<std::vector<int> > &weights_relative_positions, std::vector<int> direction) {
+    std::vector<std::vector<int> > result;
+
+    // For each weight direction and each existing relative position,
+    // create a new position by appending the weight direction
+    for (int weight_direction: direction) {
+        for (const auto &weight_relative_position: weights_relative_positions) {
+            // Clone the original position
+            std::vector<int> weight_relative_position_clone = weight_relative_position;
+            // Append the new direction
+            weight_relative_position_clone.push_back(weight_direction);
+            // Add to result
+            result.push_back(weight_relative_position_clone);
+        }
     }
-  }
-  return result;
+    return result;
 }
 
 
-cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix){
-  cvm::real regularized_weight;
-  size_t count = gradients->samples->value(ix);
-  // TODO: put switch here
-  if (count < lower_threshold_count)
-  {
-    regularized_weight = lower_threshold_count;
-  }
-  else if (count > upper_threshold_count){
-    regularized_weight = upper_threshold_count;
-  }
-  else{
-    regularized_weight = count;
-  }
-  return regularized_weight;
-
+cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix) {
+    cvm::real regularized_weight;
+    size_t count = gradients->samples->value(ix);
+    // TODO: put switch here
+    if (count < lower_threshold_count) {
+        regularized_weight = lower_threshold_count;
+    } else if (count > upper_threshold_count) {
+        regularized_weight = upper_threshold_count;
+    } else {
+        regularized_weight = count;
+    }
+    return regularized_weight;
 }
 
-void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix){
-  // TODO: check if i cannot just use vector_value_smooth_instead/ old get_grad
-  F.resize(nd);
-
-  size_t count = get_grad(F, ix);
-  float multiplier = 1;
-  //TODO: put switch here
-  if (count < min_count_F){
-    multiplier = 0;
-  }
-  else if (count < max_count_F){
-    multiplier = (count - min_count_F) / (max_count_F - min_count_F);
-  }
-  for (size_t i = 0; i < nd; i++){
-    F[i] = multiplier * F[i];
-  }
+void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix) {
+    // TODO: check if i cannot just use vector_value_smooth_instead/ old get_grad
+    F.resize(nd);
+
+    size_t count = get_grad(F, ix);
+    float multiplier = 1;
+    //TODO: put switch here
+    if (count < min_count_F) {
+        multiplier = 0;
+    } else if (count < max_count_F) {
+        multiplier = (count - min_count_F) / (max_count_F - min_count_F);
+    }
+    for (size_t i = 0; i < nd; i++) {
+        F[i] = multiplier * F[i];
+    }
 }
 
 inline cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> stencil_point,
-                                                std::vector<std::vector<int>> directions)
+                                                            std::vector<std::vector<int> > directions)
 /*
   This function is used to calculate the sum of the weights for a given point of the stencil
   arguments:
@@ -1137,344 +1173,344 @@ inline cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> ste
     the sum of the weights
 */
 {
-  cvm::real weight_sum = 0;
-  for (std::vector<int> direction : directions) {
-    std::vector<int> weight_coordinate = stencil_point; // Initialize with stencil_point instead of size
-    for (size_t i = 0; i < nd && i < direction.size(); i++) {
-      weight_coordinate[i] += direction[i];
+    cvm::real weight_sum = 0;
+    for (std::vector<int> direction: directions) {
+        std::vector<int> weight_coordinate = stencil_point; // Initialize with stencil_point instead of size
+        for (size_t i = 0; i < nd && i < direction.size(); i++) {
+            weight_coordinate[i] += direction[i];
+        }
+        gradients->wrap_detect_edge(weight_coordinate);
+        weight_sum += regularized_weights[gradients->address(weight_coordinate)] - m;
     }
-    gradients->wrap_detect_edge(weight_coordinate);
-    weight_sum += regularized_weights[gradients->address(weight_coordinate)] - m;
-  }
-  return weight_sum;
+    return weight_sum;
 }
 
 std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradients(
-    std::vector<int> virtual_point_coordinates)
-{
-  // bool test = virtual_point_coordinates[0] == 129 && virtual_point_coordinates[1] == 69;
-  std::vector<int> reference_point_coordinates(nd,0); // Initialize with correct size
-  gradients->wrap_to_edge(virtual_point_coordinates, reference_point_coordinates);
-  std::vector<int> directions_to_average_along;
-  std::vector<bool> normal_directions(nd);
-  for (size_t i = 0; i < nd; i++) {
-    if ((0 <= virtual_point_coordinates[i] && virtual_point_coordinates[i] < computation_nx[i]) || periodic[i]) {
-      directions_to_average_along.push_back(i);
-      normal_directions[i] = false;
-    } else {
-      normal_directions[i] = true;
+    std::vector<int> virtual_point_coordinates) {
+    // bool test = virtual_point_coordinates[0] == 129 && virtual_point_coordinates[1] == 69;
+    std::vector<int> reference_point_coordinates(nd, 0); // Initialize with correct size
+    gradients->wrap_to_edge(virtual_point_coordinates, reference_point_coordinates);
+    std::vector<int> directions_to_average_along;
+    std::vector<bool> normal_directions(nd);
+    for (size_t i = 0; i < nd; i++) {
+        if ((0 <= virtual_point_coordinates[i] && virtual_point_coordinates[i] < computation_nx[i]) || periodic[i]) {
+            directions_to_average_along.push_back(i);
+            normal_directions[i] = false;
+        } else {
+            normal_directions[i] = true;
+        }
     }
-  }
-  // Find the positions of the gradients to average
-  std::vector<std::vector<int>> gradients_to_average_relative_positions;
-  if (directions_to_average_along.size() == 0) {
-    std::vector<int> zero_vector(nd, 0);
-    gradients_to_average_relative_positions.push_back(zero_vector);
-  } else {
-    for (int i = 0; i < pow(2, directions_to_average_along.size()); i++) {
-      std::vector<int> gradient_to_average_relative_position(nd, 0);
-      std::string binary = convert_base_two(i, directions_to_average_along.size());
-      for (size_t bit_position = 0; bit_position < directions_to_average_along.size(); bit_position++) {
-        gradient_to_average_relative_position[directions_to_average_along[bit_position]] =
-            binary[bit_position] - '0';
-      }
-      gradients_to_average_relative_positions.push_back(gradient_to_average_relative_position);
+    // Find the positions of the gradients to average
+    std::vector<std::vector<int> > gradients_to_average_relative_positions;
+    if (directions_to_average_along.size() == 0) {
+        std::vector<int> zero_vector(nd, 0);
+        gradients_to_average_relative_positions.push_back(zero_vector);
+    } else {
+        for (int i = 0; i < pow(2, directions_to_average_along.size()); i++) {
+            std::vector<int> gradient_to_average_relative_position(nd, 0);
+            std::string binary = convert_base_two(i, directions_to_average_along.size());
+            for (size_t bit_position = 0; bit_position < directions_to_average_along.size(); bit_position++) {
+                gradient_to_average_relative_position[directions_to_average_along[bit_position]] =
+                        binary[bit_position] - '0';
+            }
+            gradients_to_average_relative_positions.push_back(gradient_to_average_relative_position);
+        }
     }
-  }
 
-  // compute the averaged bordered normal gradient
-  std::vector<cvm::real> averaged_bordered_normal_gradient(nd, 0);
-  // averaging the gradients
-  for (size_t i = 0; i < gradients_to_average_relative_positions.size(); i++) {
-    std::vector<int> gradient_position(reference_point_coordinates); // Initialize with reference_point_coordinates
-    // if (test){
-    //   std::cout<< "gradient_position: " << vec_to_string(gradient_position) << std::endl;
-    //   std::cout << vec_to_string(gradients_to_average_relative_positions[i]) << std::endl;
-    // }
-    for (size_t j = 0; j < nd; j++) {
-      gradient_position[j] += gradients_to_average_relative_positions[i][j];
-    }
-    std::vector<cvm::real> gradient(nd); // Initialize with correct size
-    get_regularized_F(gradient, gradient_position);
-    for (size_t j = 0; j < nd; j++) {
-      averaged_bordered_normal_gradient[j] += gradient[j];
+    // compute the averaged bordered normal gradient
+    std::vector<cvm::real> averaged_bordered_normal_gradient(nd, 0);
+    // averaging the gradients
+    for (size_t i = 0; i < gradients_to_average_relative_positions.size(); i++) {
+        std::vector<int> gradient_position(reference_point_coordinates); // Initialize with reference_point_coordinates
+        // if (test){
+        //   std::cout<< "gradient_position: " << vec_to_string(gradient_position) << std::endl;
+        //   std::cout << vec_to_string(gradients_to_average_relative_positions[i]) << std::endl;
+        // }
+        for (size_t j = 0; j < nd; j++) {
+            gradient_position[j] += gradients_to_average_relative_positions[i][j];
+        }
+        std::vector<cvm::real> gradient(nd); // Initialize with correct size
+        get_regularized_F(gradient, gradient_position);
+        for (size_t j = 0; j < nd; j++) {
+            averaged_bordered_normal_gradient[j] += gradient[j];
+        }
     }
-  }
-  // only keep the normal directions and average
+    // only keep the normal directions and average
 
-  for (size_t j = 0; j < nd; j++) {
-    if (!normal_directions[j]) {
-      averaged_bordered_normal_gradient[j] = 0;
+    for (size_t j = 0; j < nd; j++) {
+        if (!normal_directions[j]) {
+            averaged_bordered_normal_gradient[j] = 0;
+        }
+        averaged_bordered_normal_gradient[j] /= gradients_to_average_relative_positions.size();
     }
-    averaged_bordered_normal_gradient[j] /= gradients_to_average_relative_positions.size();
-  }
 
-  return averaged_bordered_normal_gradient;
+    return averaged_bordered_normal_gradient;
 }
 
-std::string colvargrid_integrate::convert_base_three(int n)
-{
-  std::string result = "";
-  // Convert to base 3
-  while (n > 0) {
-    int remainder = n % 3;
-    result.push_back('0' + remainder);
-    n /= 3;
-  }
+std::string colvargrid_integrate::convert_base_three(int n) {
+    std::string result = "";
+    // Convert to base 3
+    while (n > 0) {
+        int remainder = n % 3;
+        result.push_back('0' + remainder);
+        n /= 3;
+    }
 
-  // Handle the case where n is 0
-  if (result.empty()) {
-    result = "0";
-  }
+    // Handle the case where n is 0
+    if (result.empty()) {
+        result = "0";
+    }
 
-  // Reverse the string (since we built it from right to left)
-  reverse(result.begin(), result.end());
+    // Reverse the string (since we built it from right to left)
+    reverse(result.begin(), result.end());
 
-  // Pad with leading zeros if necessary
-  while (result.size() < nd) {
-    result = "0" + result;
-  }
+    // Pad with leading zeros if necessary
+    while (result.size() < nd) {
+        result = "0" + result;
+    }
 
-  // Truncate if the result has more digits than requested
-  if (result.size() > nd) {
-    result = result.substr(result.size() - nd);
-  }
-  return result;
+    // Truncate if the result has more digits than requested
+    if (result.size() > nd) {
+        result = result.substr(result.size() - nd);
+    }
+    return result;
 }
-std::string colvargrid_integrate::convert_base_two(int n, size_t length)
-{
-  std::string result = "";
 
-  // Convert to base 2
-  while (n > 0) {
-    int remainder = n % 2;
-    result.push_back('0' + remainder);
-    n /= 2;
-  }
+std::string colvargrid_integrate::convert_base_two(int n, size_t length) {
+    std::string result = "";
 
-  // Handle the case where n is 0
-  if (result.empty()) {
-    result = "0";
-  }
+    // Convert to base 2
+    while (n > 0) {
+        int remainder = n % 2;
+        result.push_back('0' + remainder);
+        n /= 2;
+    }
 
-  // Reverse the string (since we built it from right to left)
-  reverse(result.begin(), result.end());
+    // Handle the case where n is 0
+    if (result.empty()) {
+        result = "0";
+    }
 
-  // Pad with leading zeros if necessary
-  while (result.size() < length) {
-    result = "0" + result;
-  }
+    // Reverse the string (since we built it from right to left)
+    reverse(result.begin(), result.end());
 
-  // Truncate if the result has more digits than requested
-  if (result.size() > length) {
-    result = result.substr(result.size() - length);
-  }
-  return result;
+    // Pad with leading zeros if necessary
+    while (result.size() < length) {
+        result = "0" + result;
+    }
+
+    // Truncate if the result has more digits than requested
+    if (result.size() > length) {
+        result = result.substr(result.size() - length);
+    }
+    return result;
 }
 
 
 void colvargrid_integrate::nr_linbcg_sym(const bool weighted, const std::vector<cvm::real> &b,
-                                        std::vector<cvm::real> &x, const cvm::real &tol,
-                                        const int itmax, int &iter, cvm::real &err)
-{
-  cvm::real ak, akden, bk, bkden, bknum, bnrm;
-  const cvm::real EPS = 1.0e-14;
-  int j;
-  std::vector<cvm::real> p(computation_nt), r(computation_nt), z(computation_nt);
-  typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
-                                                      std::vector<double> &);
-  func_pointer atimes =
-      weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
-
-  iter = 0;
-  (this->*atimes)(x, r);
-  for (j = 0; j < int(computation_nt); j++) {
-    r[j] = b[j] - r[j];
-  }
-  bnrm = l2norm(b);
-  if (bnrm < EPS) {
-    return; // Target is zero, will break relative error calc
-  }
-  //   asolve(r,z); // precon
-  bkden = 1.0;
-  while (iter < itmax) {
-    ++iter;
-    for (bknum = 0.0, j = 0; j < int(computation_nt); j++) {
-      bknum += r[j] * r[j]; // precon: z[j]*r[j]
-    }
-    if (iter == 1) {
-      for (j = 0; j < int(computation_nt); j++) {
-        p[j] = r[j]; // precon: p[j] = z[j]
-      }
-    } else {
-      bk = bknum / bkden;
-      for (j = 0; j < int(computation_nt); j++) {
-        p[j] = bk * p[j] + r[j]; // precon:  bk*p[j] + z[j]
-      }
+                                         std::vector<cvm::real> &x, const cvm::real &tol,
+                                         const int itmax, int &iter, cvm::real &err) {
+    cvm::real ak, akden, bk, bkden, bknum, bnrm;
+    const cvm::real EPS = 1.0e-14;
+    int j;
+    std::vector<cvm::real> p(computation_nt), r(computation_nt), z(computation_nt);
+    typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
+                                                       std::vector<double> &);
+    func_pointer atimes =
+            weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
+
+    iter = 0;
+    (this->*atimes)(x, r);
+    for (j = 0; j < int(computation_nt); j++) {
+        r[j] = b[j] - r[j];
     }
-    bkden = bknum;
-    (this->*atimes)(p, z);
-    for (akden = 0.0, j = 0; j < int(computation_nt); j++) {
-      akden += z[j] * p[j];
+    bnrm = l2norm(b);
+    if (bnrm < EPS) {
+        return; // Target is zero, will break relative error calc
     }
-    ak = bknum / akden;
-    for (j = 0; j < int(computation_nt); j++) {
-      x[j] += ak * p[j];
-      r[j] -= ak * z[j];
+    //   asolve(r,z); // precon
+    bkden = 1.0;
+    while (iter < itmax) {
+        ++iter;
+        for (bknum = 0.0, j = 0; j < int(computation_nt); j++) {
+            bknum += r[j] * r[j]; // precon: z[j]*r[j]
+        }
+        if (iter == 1) {
+            for (j = 0; j < int(computation_nt); j++) {
+                p[j] = r[j]; // precon: p[j] = z[j]
+            }
+        } else {
+            bk = bknum / bkden;
+            for (j = 0; j < int(computation_nt); j++) {
+                p[j] = bk * p[j] + r[j]; // precon:  bk*p[j] + z[j]
+            }
+        }
+        bkden = bknum;
+        (this->*atimes)(p, z);
+        for (akden = 0.0, j = 0; j < int(computation_nt); j++) {
+            akden += z[j] * p[j];
+        }
+        ak = bknum / akden;
+        for (j = 0; j < int(computation_nt); j++) {
+            x[j] += ak * p[j];
+            r[j] -= ak * z[j];
+        }
+        //     asolve(r,z);  // precon
+        err = l2norm(r) / bnrm;
+        // if (cvm::debug())
+        std::cout << "iter=" << std::setw(4) << iter + 1 << std::setw(12) << err << std::endl;
+        if (err <= tol)
+            break;
     }
-    //     asolve(r,z);  // precon
-    err = l2norm(r) / bnrm;
-    // if (cvm::debug())
-      std::cout << "iter=" << std::setw(4) << iter + 1 << std::setw(12) << err << std::endl;
-    if (err <= tol)
-      break;
-  }
 }
 
 // --- ADAM Optimizer ---
 void colvargrid_integrate::optimize_adam(bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
-                      const cvm::real &tol, const int itmax, int &iter, cvm::real &err
+                                         const cvm::real &tol, const int itmax, int &iter, cvm::real &err
 ) {
-  cvm::real bnrm;
-  const cvm::real EPS = 1.0e-14;
-  int j;
-  std::vector<cvm::real> r(computation_nt,0);
-  x = std::vector<cvm::real>(computation_nt, 0);
-  typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
-                                                    std::vector<double> &);
-  func_pointer atimes =
-     weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
-
-  std::vector<cvm::real> m(computation_nt, 0.0); // First moment vector
-  std::vector<cvm::real> v(computation_nt, 0.0); // Second moment vector
-  std::vector<cvm::real> v_hat_sqrt_eps(computation_nt);
-  cvm::real alpha = 2;  // Learning rate
-  cvm::real beta1 = 0.9;
-  cvm::real beta2 = 0.999;
-  cvm::real epsilon = 1e-8;
-  cvm::real beta1_t = 1.0; // beta1^t
-  cvm::real beta2_t = 1.0; // beta2^t
-  cvm::real average_err = 0.0;
-
-  r = std::vector<cvm::real>(computation_nt, 0.0);
-  (this->*atimes)(x, r);
-  for (j = 0; j < int(computation_nt); j++) {
-    // std::cout << x[j] << "  " << r[j] << "  " << b[j] << std::endl;
-    r[j] = -r[j] + b[j];
-  }
-  bnrm = l2norm(b);
-  if (bnrm < EPS) {
-    return; // Target is zero, will break relative error calc
-  }
-  //   asolve(r,z); // precon
-  bnrm = l2norm(b);
-  err = l2norm(r) / bnrm;
-  std::cout << "Initial Loss: " << std::fixed << std::setprecision(8) << err << std::endl;
-
-  std::vector<cvm::real> grad(computation_nt, 0.0);
-  for (int t = 1; t <= itmax; ++t) {
-
+    cvm::real bnrm;
+    const cvm::real EPS = 1.0e-14;
+    int j;
+    std::vector<cvm::real> r(computation_nt, 0);
+    x = std::vector<cvm::real>(computation_nt, 0);
+    typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
+                                                       std::vector<double> &);
+    func_pointer atimes =
+            weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
+
+    std::vector<cvm::real> m(computation_nt, 0.0); // First moment vector
+    std::vector<cvm::real> v(computation_nt, 0.0); // Second moment vector
+    std::vector<cvm::real> v_hat_sqrt_eps(computation_nt);
+    cvm::real alpha = 2; // Learning rate
+    cvm::real beta1 = 0.9;
+    cvm::real beta2 = 0.999;
+    cvm::real epsilon = 1e-8;
+    cvm::real beta1_t = 1.0; // beta1^t
+    cvm::real beta2_t = 1.0; // beta2^t
+    cvm::real average_err = 0.0;
+
+    r = std::vector<cvm::real>(computation_nt, 0.0);
     (this->*atimes)(x, r);
     for (j = 0; j < int(computation_nt); j++) {
-      r[j] = b[j] - r[j];
+        // std::cout << x[j] << "  " << r[j] << "  " << b[j] << std::endl;
+        r[j] = -r[j] + b[j];
     }
-    //don't forget to update to substract
-
-
-    beta1_t *= beta1;
-    beta2_t *= beta2;
-
-    for (j = 0; j < static_cast<int>(computation_nt); j++) {
-      // Update biased first moment estimate
-      // m_t = beta1 * m_{t-1} + (1 - beta1) * g_t
-
-      m[j] = beta1 * m[j] + (1-beta1) * r[j];
-      const cvm::real grad_sq_j = r[j] * r[j];
-      v[j] = beta2 * v[j] + (1-beta2) * grad_sq_j;
-      const cvm::real m_hat_j = m[j] / (1 - beta1_t);
-      const cvm::real v_hat_j = v[j] / (1 - beta2_t);
-      v_hat_sqrt_eps[j] = std::sqrt(v_hat_j) + epsilon;
-      const cvm::real update_term_j = m_hat_j / v_hat_sqrt_eps[j];
-      // if (j==1250)
-      //   std::cout << x[j] << "  " << r[j] << "  " << update_term_j << std::endl;
-      x[j] -= alpha*update_term_j;
+    bnrm = l2norm(b);
+    if (bnrm < EPS) {
+        return; // Target is zero, will break relative error calc
     }
-    cvm::real current_err = l2norm(r) / bnrm;
-    average_err += current_err;
-    // Calculate and print loss
-    if (t % 10 == 0 || t == 1) {
-        std::cout << "Iteration " << t << ", Loss: " << std::fixed << std::setprecision(8) << current_err << std::endl;
-        if (current_err  < tol && t > 10) { // t > 10 to avoid early stopping
-             std::cout << "Converged " << std::endl;
-             break;
+    //   asolve(r,z); // precon
+    bnrm = l2norm(b);
+    err = l2norm(r) / bnrm;
+    std::cout << "Initial Loss: " << std::fixed << std::setprecision(8) << err << std::endl;
+
+    std::vector<cvm::real> grad(computation_nt, 0.0);
+    for (int t = 1; t <= itmax; ++t) {
+        (this->*atimes)(x, r);
+        for (j = 0; j < int(computation_nt); j++) {
+            r[j] = b[j] - r[j];
         }
-        if (average_err / 10.0 > err) {
-          alpha *= 0.95;
+        //don't forget to update to substract
+
+
+        beta1_t *= beta1;
+        beta2_t *= beta2;
+
+        for (j = 0; j < static_cast<int>(computation_nt); j++) {
+            // Update biased first moment estimate
+            // m_t = beta1 * m_{t-1} + (1 - beta1) * g_t
+
+            m[j] = beta1 * m[j] + (1 - beta1) * r[j];
+            const cvm::real grad_sq_j = r[j] * r[j];
+            v[j] = beta2 * v[j] + (1 - beta2) * grad_sq_j;
+            const cvm::real m_hat_j = m[j] / (1 - beta1_t);
+            const cvm::real v_hat_j = v[j] / (1 - beta2_t);
+            v_hat_sqrt_eps[j] = std::sqrt(v_hat_j) + epsilon;
+            const cvm::real update_term_j = m_hat_j / v_hat_sqrt_eps[j];
+            // if (j==1250)
+            //   std::cout << x[j] << "  " << r[j] << "  " << update_term_j << std::endl;
+            x[j] -= alpha * update_term_j;
+        }
+        cvm::real current_err = l2norm(r) / bnrm;
+        average_err += current_err;
+        // Calculate and print loss
+        if (t % 10 == 0 || t == 1) {
+            std::cout << "Iteration " << t << ", Loss: " << std::fixed << std::setprecision(8) << current_err <<
+                    std::endl;
+            if (current_err < tol && t > 10) {
+                // t > 10 to avoid early stopping
+                std::cout << "Converged " << std::endl;
+                break;
+            }
+            if (average_err / 10.0 > err) {
+                alpha *= 0.95;
+            }
+            err = current_err;
+            average_err = 0.0;
         }
-        err = current_err;
-        average_err = 0.0;
     }
-  }
 }
 
-void colvargrid_integrate::extrapolate_potential(){
-  for (std::vector<int> ix = new_index(); index_ok(ix);
-        incr(ix) ){
-          std::vector<int> corresponding_index_in_small_grid = ix;
-          for (size_t i = 0; i < nd; i++){
-            if (!periodic[i]){
-              corresponding_index_in_small_grid[i] = ix[i]-1;
+void colvargrid_integrate::extrapolate_potential() {
+    for (std::vector<int> ix = new_index(); index_ok(ix);
+         incr(ix)) {
+        std::vector<int> corresponding_index_in_small_grid = ix;
+        for (size_t i = 0; i < nd; i++) {
+            if (!periodic[i]) {
+                corresponding_index_in_small_grid[i] = ix[i] - 1;
             }
-          }
-          std::vector<int> reference_index_in_small_grid(nd, 0);
-          bool need_to_extrapolate =
-          computation_grid->wrap_to_edge(corresponding_index_in_small_grid, reference_index_in_small_grid);
-          cvm::real potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
-          std::vector<cvm::real> relative_position(nd, 0);
-
-          if (need_to_extrapolate){
-            for (size_t i = 0; i < nd; i++){
-              relative_position[i] = corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
+        }
+        std::vector<int> reference_index_in_small_grid(nd, 0);
+        bool need_to_extrapolate =
+                computation_grid->wrap_to_edge(corresponding_index_in_small_grid, reference_index_in_small_grid);
+        cvm::real potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
+        std::vector<cvm::real> relative_position(nd, 0);
+
+        if (need_to_extrapolate) {
+            for (size_t i = 0; i < nd; i++) {
+                relative_position[i] = corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
             }
-            std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradients(corresponding_index_in_small_grid);
-            for (size_t i = 0; i < nd; i++){
-              potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
+            std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradients(
+                corresponding_index_in_small_grid);
+            for (size_t i = 0; i < nd; i++) {
+                potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
             }
-          }
-          data[address(ix)] = potential_value;
         }
+        data[address(ix)] = potential_value;
+    }
 };
+
 template<typename T>
-  typename std::vector<T>::iterator colvargrid_integrate::insert_into_sorted_list(std::vector<T>& sortedList, const T& value) {
+typename std::vector<T>::iterator colvargrid_integrate::insert_into_sorted_list(
+    std::vector<T> &sortedList, const T &value) {
     // Find the first position where the element is not less than value
     auto it = std::lower_bound(sortedList.begin(), sortedList.end(), value);
 
     // Insert the value at the found position and return iterator to inserted element
     return sortedList.insert(it, value);
 }
-cvm::real colvargrid_integrate::l2norm(const std::vector<cvm::real> &x)
-{
-  size_t i;
-  cvm::real sum = 0.0;
-  for (i = 0; i < x.size(); i++)
-    sum += x[i] * x[i];
-  return sqrt(sum);
-}
-inline void colvargrid_integrate::reverse(std::string::iterator begin, std::string::iterator end)
-{
-  // Ensure end is after begin
-  if (begin >= end) return;
 
-  // Move end iterator back by one since it points one past the last element
-  --end;
+cvm::real colvargrid_integrate::l2norm(const std::vector<cvm::real> &x) {
+    size_t i;
+    cvm::real sum = 0.0;
+    for (i = 0; i < x.size(); i++)
+        sum += x[i] * x[i];
+    return sqrt(sum);
+}
 
-  // Swap elements from both ends moving toward the center until iterators meet
-  while (begin < end) {
+inline void colvargrid_integrate::reverse(std::string::iterator begin, std::string::iterator end) {
+    // Ensure end is after begin
+    if (begin >= end) return;
 
-    auto temp = *begin;
-    *begin = *end;
-    *end = temp;
-    ++begin;
+    // Move end iterator back by one since it points one past the last element
     --end;
-  }
+
+    // Swap elements from both ends moving toward the center until iterators meet
+    while (begin < end) {
+        auto temp = *begin;
+        *begin = *end;
+        *end = temp;
+        ++begin;
+        --end;
+    }
 }
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index b880943f7..eab7bf5e3 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -1,6 +1,8 @@
 #ifndef COLVARGRID_INTEGRATE_H
 #define COLVARGRID_INTEGRATE_H
 
+#include <iostream>
+
 #include "colvargrid.h"
 
 /// Integrate (1D, 2D or 3D) gradients
@@ -52,7 +54,7 @@ class colvargrid_integrate : public colvar_grid_scalar
   bool b_smoothed;
 
   /// \brief Initialize computation_nx based on nx and periodic boundaries
-  inline void init_computation_nx_nt() {
+  inline int init_computation_nx_nt() {
     computation_nx.resize(nd);
     computation_nt = 1;
     computation_nxc.resize(nd);
@@ -68,6 +70,15 @@ class colvargrid_integrate : public colvar_grid_scalar
       computation_nt*=computation_nx[i];
       computation_nxc[i] = computation_nt;
     }
+  #ifdef _OPENMP
+      m_num_threads = cvm::proxy->smp_num_threads();
+  #else
+      if (m_num_threads > 1) {
+        return cvm::error("Multi-threading requested in weighted integrator, which is not supported by this build.\n");
+      }
+  #endif
+    std::cout << m_num_threads << " : nb threads" << std::endl;
+    return 0;
   }
 
   // \brief Computes all the relative positions of objects necessary to calculate the laplacian at a specific point
@@ -117,6 +128,7 @@ class colvargrid_integrate : public colvar_grid_scalar
   float lambda_min = 0.2;
   size_t upper_threshold_count = 1;
   size_t lower_threshold_count = 1;
+  size_t m_num_threads = 1;
   // Get G at a specific point where G is the gradient F if there is enough observation else it's F multiplied by a coefficient < 1
   void get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix);
   // Get weight regularized by a lower and upper threshold and a ramp in between

From d53eda2e5f02a1a7fe1f52f705720f8012875292 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 23 Jun 2025 16:31:48 +0200
Subject: [PATCH 004/160] implement data extrapolation

---
 colvartools/poisson_integrator.cpp |  11 +-
 src/colvargrid_integrate.cpp       | 218 ++++++++++++++++++-----------
 src/colvargrid_integrate.h         |   8 +-
 3 files changed, 152 insertions(+), 85 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 50a8fd939..49592a3e1 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -80,7 +80,7 @@ int main (int argc, char *argv[]) {
   cvm::real tol = 2e-3;
 
   colvargrid_integrate fes(grad_ptr, weighted);
-  fes.prepare_laplacian_calculation();
+  fes.prepare_laplacian_necessary_stencils();
   // fes.print_laplacian_preparations();
 
   // fes.print_laplacian_preparations();
@@ -125,8 +125,13 @@ int main (int argc, char *argv[]) {
   fes.integrate(itmax, tol, err, true);
   fes.set_zero_minimum();
   if (fes.num_variables() < 3) {
-    std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
-    fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
+    if (weighted) {
+      fes.write_multicol(std::string(gradfile + ".weighted_int"), "integrated fes");
+      std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".weighted_int\n";
+    } else {
+      fes.write_multicol(std::string(gradfile + ".unweighted_int"), "integrated fes");
+      std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".unweighted_int\n";
+    }
   } else { // Write 3D grids to more convenient DX format
     std::cout << "\nWriting integrated free energy in OpenDX format to " + gradfile + ".int.dx\n";
     fes.write_opendx(std::string(gradfile + ".int.dx"), "integrated free energy");
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 5b7023b7c..141fa5d55 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -69,8 +69,8 @@ colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient>
     }
     if (weighted) {
         div_border_supplement.resize(computation_nt);
-        prepare_divergence_calculation();
-        prepare_laplacian_calculation();
+        prepare_divergence_necessary_stencils();
+        prepare_laplacian_necessary_stencils();
     }
     need_to_extrapolate_weighted_solution = false;
     for (size_t i = 0; i < nd; i++) {
@@ -137,6 +137,8 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
             // computation_nt = actual_computation_nt;
             // std::cout<< computation_nt << "\n";
             divergence.resize(computation_nt);
+            prepare_calculations();
+            // extrapolate_data();
             set_weighted_div();
             // TODO: check why it doesn't work when replacing data by computation_grid->data (this was segmentation error)
             // or data or if i use a temporary vector to store this useless laplacian calculation (probably ill-conditionned).
@@ -238,74 +240,6 @@ void colvargrid_integrate::set_div() {
 }
 
 void colvargrid_integrate::set_weighted_div() {
-    sum_count = 0;
-    std::vector<int> max_position;
-    std::vector<int> min_position;
-    sorted_counts = {};
-
-    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
-        size_t count = gradients->samples->value(ix);
-        if (count > 0) {
-            insert_into_sorted_list<size_t>(sorted_counts, count);
-        }
-    }
-
-    upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
-    lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
-    sorted_counts.clear();
-    size_t n_points = 0;
-    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
-        size_t count = gradients->samples->value(ix);
-        if (count < lower_threshold_count) {
-            sum_count += lower_threshold_count;
-        } else if (count > upper_threshold_count) {
-            sum_count += upper_threshold_count;
-        } else {
-            sum_count += count;
-        }
-        n_points++;
-    }
-    m = static_cast<double>(sum_count) / n_points / 1.5;
-    std::cout << "mean: " << m * 1.5 << " lower_threshold: " << lower_threshold_count << " upper threshold:" <<
-            upper_threshold_count << std::endl;
-    regularized_weights.resize(gradients->nt);
-    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
-         gradients->incr(ix)) {
-        regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);
-    }
-
-    laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size());
-    // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
-    std::vector<int> neighbor_coordinate(nd);
-    std::vector<int> reference_point_coordinates(nd);
-    std::vector<cvm::real> averaged_normal_vector(nd);
-    cvm::real multiplicity = laplacian_stencil.size();
-    // Precalculation of the laplacian coefficient
-
-    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
-         computation_grid->incr(ix)) {
-        for (size_t i = 0; i < laplacian_stencil.size(); i++) {
-            std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-            for (size_t dim = 0; dim < nd; dim++) {
-                neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
-            }
-            cvm::real coefficient = 0;
-            //  --> Calling the function makes the code simpler but takes longer to compute
-            // coefficient = calculate_weight_sum(neighbor_coordinate,weight_stencil[i]);
-            for (std::vector<int> direction: weight_stencil[i]) {
-                std::vector<int> weight_coordinate = neighbor_coordinate;
-                // Initialize with stencil_point instead of size
-                for (size_t n = 0; n < nd && n < direction.size(); n++) {
-                    weight_coordinate[n] += direction[n];
-                }
-                gradients->wrap_detect_edge(weight_coordinate);
-                coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
-            }
-            coefficient *= weight_counts[i] / pow(2, (nd - 1) * 2);
-            coefficient += neighbor_in_classic_laplacian_stencil[i] * m;
-            laplacian_coefficients[computation_grid->address(ix) * multiplicity + i] += coefficient;
-        }
-    }
     for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
          computation_grid->incr(ix)) {
         update_weighted_div_local(ix);
@@ -427,7 +361,7 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0) {
 
 inline size_t min(size_t a, size_t b) { return a < b ? a : b; }
 
-void colvargrid_integrate::prepare_divergence_calculation() {
+void colvargrid_integrate::prepare_divergence_necessary_stencils() {
     surrounding_points_relative_positions.clear();
     size_t n_combinations = pow(2, nd);
     for (size_t i = 0; i < n_combinations; i++) {
@@ -899,7 +833,7 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
         LA[computation_grid->address(ix)] = 0;
         if (initialize_div_supplement)
             div_border_supplement[computation_grid->address(ix)] = 0;
-         }
+    }
     // for testing
     // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
     if (m_num_threads == 1) {
@@ -942,16 +876,16 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
                         cvm::real div_supplement_term = 0;
                         averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
                         for (size_t dim = 0; dim < nd; dim++) {
-                            div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] * widths[
-                                dim];
+                            div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
+                                    widths[
+                                        dim];
                         }
                         div_border_supplement[grid_address] -= div_supplement_term * coefficient;
                     }
                 }
             }
         }
-    }
-    else{
+    } else {
 #ifdef _OPENMP
 #pragma omp parallel for // schedule(static, 128)
 
@@ -1004,12 +938,12 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
     }
 #else
         cvm::error("multiple threads required in weighted poisson integration, but this binary is not linked "
-                   "with a supported threading library.\n");
+            "with a supported threading library.\n");
 #endif
-}
+    }
 }
 
-void colvargrid_integrate::prepare_laplacian_calculation() {
+void colvargrid_integrate::prepare_laplacian_necessary_stencils() {
     laplacian_stencil.resize(std::pow(3, nd));
     weight_stencil.resize(std::pow(3, nd));
     weight_counts.resize(std::pow(3, nd));
@@ -1111,6 +1045,77 @@ void colvargrid_integrate::print_laplacian_preparations() {
     std::cout << std::endl;
 }
 
+void colvargrid_integrate::prepare_calculations() {
+    sum_count = 0;
+    std::vector<int> max_position;
+    std::vector<int> min_position;
+    sorted_counts = {};
+
+    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
+        size_t count = gradients->samples->value(ix);
+        if (count > 0) {
+            insert_into_sorted_list<size_t>(sorted_counts, count);
+        }
+    }
+
+    upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
+    lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
+    sorted_counts.clear();
+    size_t n_points = 0;
+    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
+        size_t count = gradients->samples->value(ix);
+        if (count < lower_threshold_count) {
+            sum_count += lower_threshold_count;
+        } else if (count > upper_threshold_count) {
+            sum_count += upper_threshold_count;
+        } else {
+            sum_count += count;
+        }
+        n_points++;
+    }
+    m = static_cast<double>(sum_count) / n_points / 1.5;
+    std::cout << "mean: " << m * 1.5 << " lower_threshold: " << lower_threshold_count << " upper threshold:" <<
+            upper_threshold_count << std::endl;
+    regularized_weights.resize(gradients->nt);
+    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
+         gradients->incr(ix)) {
+        regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);
+    }
+
+    laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size());
+    // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
+    std::vector<int> neighbor_coordinate(nd);
+    std::vector<int> reference_point_coordinates(nd);
+    std::vector<cvm::real> averaged_normal_vector(nd);
+    cvm::real multiplicity = laplacian_stencil.size();
+    // Precalculation of the laplacian coefficient
+
+    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+         computation_grid->incr(ix)) {
+        for (size_t i = 0; i < laplacian_stencil.size(); i++) {
+            std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+            for (size_t dim = 0; dim < nd; dim++) {
+                neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+            }
+            cvm::real coefficient = 0;
+            //  --> Calling the function makes the code simpler but takes longer to compute
+            // coefficient = calculate_weight_sum(neighbor_coordinate,weight_stencil[i]);
+            for (std::vector<int> direction: weight_stencil[i]) {
+                std::vector<int> weight_coordinate = neighbor_coordinate;
+                // Initialize with stencil_point instead of size
+                for (size_t n = 0; n < nd && n < direction.size(); n++) {
+                    weight_coordinate[n] += direction[n];
+                }
+                gradients->wrap_detect_edge(weight_coordinate);
+                coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
+            }
+            coefficient *= weight_counts[i] / pow(2, (nd - 1) * 2);
+            coefficient += neighbor_in_classic_laplacian_stencil[i] * m;
+            laplacian_coefficients[computation_grid->address(ix) * multiplicity + i] += coefficient;
+        }
+    }
+}
+
 std::vector<std::vector<int> > colvargrid_integrate::update_weight_relative_positions(
     std::vector<std::vector<int> > &weights_relative_positions, std::vector<int> direction) {
     std::vector<std::vector<int> > result;
@@ -1514,3 +1519,58 @@ inline void colvargrid_integrate::reverse(std::string::iterator begin, std::stri
         --end;
     }
 }
+
+void colvargrid_integrate::extrapolate_data() {
+    //TODO: add the count thresholds' calculation ?
+    bool converged = false;
+    size_t step = 1;
+    std::vector<cvm::real> interpolated(gradients->data);
+    std::vector<size_t> known(gradients->nt, nt);
+    for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
+        if (gradients->samples->value(ix) > lower_threshold_count) {
+            known[gradients->address(ix)] = step;
+            interpolated[gradients->address(ix)] = gradients->data[address(ix)];
+        }
+    }
+    std::vector<cvm::real> neighbor_grad(nd, 0);
+    cvm::real weight_total = 0.;
+    cvm::real weight_neighbor = 0.;
+    size_t known_neighbors = 0;
+    while (!converged) {
+        step++;
+        converged = true;
+        for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
+            if (known[gradients->address(ix)] > step) {
+                known_neighbors = 0;
+                std::vector<cvm::real> interpolated_gradient(nd, 0);
+                weight_total = 0;
+                for (size_t neighbor = 0; neighbor < laplacian_stencil.size(); neighbor++) {
+                    std::vector<int> neighbor_coordinates(ix);
+                    for (size_t d = 0; d < nd; d++) {
+                        neighbor_coordinates[d] += laplacian_stencil[neighbor][d];
+                    }
+                    if (known[gradients->address(neighbor_coordinates)] < step) {
+                        known_neighbors++;
+                        get_grad(neighbor_grad, neighbor_coordinates);
+                        weight_neighbor = get_regularized_weight(neighbor_coordinates);
+                        weight_total += weight_neighbor;
+                        for (size_t d = 0; d < nd; d++) {
+                            interpolated_gradient[d] += neighbor_grad[d] * weight_neighbor;
+                        }
+                    }
+                }
+                if (known_neighbors >0) {
+                    for (size_t d = 0; d < nd; d++) {
+                        interpolated[address(ix) * nd + d] = interpolated_gradient[d] / weight_total;
+                    }
+                    known[gradients->address(ix)] = step;
+                }
+                else
+                    converged = false;
+            }
+        }
+    }
+    gradients->data = interpolated;
+    interpolated.clear();
+    known.clear();
+}
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index eab7bf5e3..df0044ced 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -82,13 +82,14 @@ class colvargrid_integrate : public colvar_grid_scalar
   }
 
   // \brief Computes all the relative positions of objects necessary to calculate the laplacian at a specific point
-  void prepare_laplacian_calculation();
+  void prepare_laplacian_necessary_stencils();
   // \brief For testing purposes only: print the different stencils computed in prepare_laplacian_calculation.
   void print_laplacian_preparations();
 
   // \brief Computes all the relative positions to calculate the divergence at a specific point
-  void prepare_divergence_calculation();
+  void prepare_divergence_necessary_stencils();
 
+  void prepare_calculations();
   // TODO: put back in private after testing
   colvar_grid_scalar *computation_grid = new colvar_grid_scalar();
   template<bool initialize_div_supplement>  void laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
@@ -125,7 +126,7 @@ class colvargrid_integrate : public colvar_grid_scalar
   size_t min_count_F = 0;
   // max and min count to regularize the weights
   float lambda_max = 0.5;
-  float lambda_min = 0.2;
+  float lambda_min = 0.1;
   size_t upper_threshold_count = 1;
   size_t lower_threshold_count = 1;
   size_t m_num_threads = 1;
@@ -194,5 +195,6 @@ class colvargrid_integrate : public colvar_grid_scalar
   inline void reverse(std::string::iterator, std::string::iterator);
 
   void extrapolate_potential();
+  void extrapolate_data();
 };
 #endif

From 130a424de3cf60b2bc86cbe246536e3d1d8c538b Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 23 Jun 2025 16:51:44 +0200
Subject: [PATCH 005/160] fix print of convergence

---
 src/colvargrid_integrate.cpp | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 141fa5d55..9ba48d5ab 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1410,7 +1410,7 @@ void colvargrid_integrate::optimize_adam(bool weighted, const std::vector<cvm::r
     std::cout << "Initial Loss: " << std::fixed << std::setprecision(8) << err << std::endl;
 
     std::vector<cvm::real> grad(computation_nt, 0.0);
-    for (int t = 1; t <= itmax; ++t) {
+    for (iter = 1; iter <= itmax; ++iter) {
         (this->*atimes)(x, r);
         for (j = 0; j < int(computation_nt); j++) {
             r[j] = b[j] - r[j];
@@ -1439,12 +1439,13 @@ void colvargrid_integrate::optimize_adam(bool weighted, const std::vector<cvm::r
         cvm::real current_err = l2norm(r) / bnrm;
         average_err += current_err;
         // Calculate and print loss
-        if (t % 10 == 0 || t == 1) {
-            std::cout << "Iteration " << t << ", Loss: " << std::fixed << std::setprecision(8) << current_err <<
+        if (iter % 10 == 0 || iter == 1) {
+            std::cout << "Iteration " << iter << ", Loss: " << std::fixed << std::setprecision(8) << current_err <<
                     std::endl;
-            if (current_err < tol && t > 10) {
+            if (current_err < tol && iter > 10) {
                 // t > 10 to avoid early stopping
                 std::cout << "Converged " << std::endl;
+                err = current_err;
                 break;
             }
             if (average_err / 10.0 > err) {

From 7f4c1dc55787b42e101eecdb55a78a9a1d3d1e5f Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 17 Jul 2025 16:35:29 +0200
Subject: [PATCH 006/160] uses the conjugate gradient optimizer for unweighted
 poisson resolution

---
 colvartools/poisson_integrator.cpp | 8 ++++----
 src/colvargrid_integrate.cpp       | 5 ++++-
 2 files changed, 8 insertions(+), 5 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 49592a3e1..835cf6226 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -126,11 +126,11 @@ int main (int argc, char *argv[]) {
   fes.set_zero_minimum();
   if (fes.num_variables() < 3) {
     if (weighted) {
-      fes.write_multicol(std::string(gradfile + ".weighted_int"), "integrated fes");
-      std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".weighted_int\n";
+      fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
+      std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
     } else {
-      fes.write_multicol(std::string(gradfile + ".unweighted_int"), "integrated fes");
-      std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".unweighted_int\n";
+      fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
+      std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
     }
   } else { // Write 3D grids to more convenient DX format
     std::cout << "\nWriting integrated free energy in OpenDX format to " + gradfile + ".int.dx\n";
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 9ba48d5ab..1af65e85e 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -154,7 +154,10 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
         } else {
             set_div();
         }
-        optimize_adam(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
+        if (weighted || nd > 3)
+            optimize_adam(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
+        else
+            nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
         if (verbose)
             cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
         if (weighted && need_to_extrapolate_weighted_solution) {

From 6746be7a922123bc3740566189d1c455701667b7 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 26 Sep 2025 16:47:57 +0200
Subject: [PATCH 007/160] implement as minimization of error on data's
 estimation of the gradient

---
 colvartools/poisson_integrator.cpp |  12 +-
 src/colvargrid_integrate.cpp       | 261 ++++++++++++-----------------
 src/colvargrid_integrate.h         |   1 -
 3 files changed, 114 insertions(+), 160 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 835cf6226..bbc89aec0 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -23,7 +23,6 @@ void saveVectorToCSV(const std::vector<cvm::real>& vec, const std::string& filen
 int main (int argc, char *argv[]) {
   bool weighted = true;
   bool save_divergence = false;
-
   if (argc < 2) {
     std::cerr << "\n\nOne argument needed: gradient multicol file name.\n";
     return 1;
@@ -50,6 +49,7 @@ int main (int argc, char *argv[]) {
   else if (argc > 2) {
     countfile = argv[2];
   }
+  std::cout << countfile << std::endl;
   if (countfile.size()) {
     struct stat buffer;
     if (stat(countfile.c_str(), &buffer) == 0) {
@@ -75,7 +75,7 @@ int main (int argc, char *argv[]) {
 
   grad_ptr->write_multicol("gradient_in.dat");
 
-  int itmax = 1000;
+  int itmax = 10000;
   cvm::real err;
   cvm::real tol = 2e-3;
 
@@ -83,7 +83,6 @@ int main (int argc, char *argv[]) {
   fes.prepare_laplacian_necessary_stencils();
   // fes.print_laplacian_preparations();
 
-  // fes.print_laplacian_preparations();
   if (save_divergence){
     if (!weighted) {
       fes.set_div();
@@ -111,15 +110,14 @@ int main (int argc, char *argv[]) {
   }
   // std::vector<cvm::real> laplacian_matrix (fes.computation_grid->nt, 0);
   // std::vector<cvm::real> test_vector (fes.computation_grid->nt, 1);
-  // std::vector<cvm::real> complete_div (fes.computation_grid->nt, 0);
-  // //
+  // // std::vector<cvm::real> complete_div (fes.computation_grid->nt, 0);
+  // // //
   // fes.laplacian_weighted<true>(test_vector, laplacian_matrix);
   // for (int i = 0; i < fes.computation_grid->nt; i++){
   // complete_div[i] = fes.divergence[i] + fes.div_border_supplement[i];
   // }
   // std::cout << fes.divergence.size() << " " << fes.div_border_supplement.size() << std::endl;
   // saveVectorToCSV(complete_div, "divergence.csv");
-  // // saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
 
 
   fes.integrate(itmax, tol, err, true);
@@ -136,6 +134,8 @@ int main (int argc, char *argv[]) {
     std::cout << "\nWriting integrated free energy in OpenDX format to " + gradfile + ".int.dx\n";
     fes.write_opendx(std::string(gradfile + ".int.dx"), "integrated free energy");
   }
+  saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
+
 
   delete proxy;
   return 0;
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 1af65e85e..649953535 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -147,15 +147,21 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
             laplacian_weighted<true>(divergence, temp2);
             temp.clear();
             temp2.clear();
+            cvm::real average = 0;
             for (size_t i = 0; i < computation_nt; i++) {
                 divergence[i] += div_border_supplement[i];
+                average += divergence[i];
+            }
+            average = average / static_cast<cvm::real> (computation_nt);
+            for (size_t i = 0; i < computation_nt; i++) {
+                divergence[i] = divergence[i] - average;
             }
             div_border_supplement.clear();
         } else {
             set_div();
         }
         if (weighted || nd > 3)
-            optimize_adam(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
+            nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
         else
             nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
         if (verbose)
@@ -852,7 +858,7 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
                 for (size_t dim = 0; dim < nd; dim++) {
                     neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
                 }
-                bool virtual_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+                bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
                 cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
                 // // Calculation of the laplacian coefficient, when memory is not sufficient to precompute them
                 // cvm::real coefficient =0;
@@ -867,7 +873,7 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
                 // coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
                 // coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
 
-                if (!virtual_point) {
+                if (!is_ghost_point) {
                     LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
                     // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
                 } else {
@@ -892,53 +898,55 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
 #ifdef _OPENMP
 #pragma omp parallel for // schedule(static, 128)
 
-    for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
-        std::vector<int> neighbor_coordinate(nd);
-        std::vector<int> reference_point_coordinates(nd);
-        std::vector<cvm::real> averaged_normal_vector(nd);
-        cvm::real multiplicity = laplacian_stencil.size();
-        std::vector<int> ix(nd);
-        computation_grid->index(grid_address, ix);
-        for (size_t i = 0; i < laplacian_stencil.size(); i++) {
-            std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-            for (size_t dim = 0; dim < nd; dim++) {
-                neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
-            }
-            bool virtual_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
-            cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
-            // // Calculation of the laplacian coefficient, when memory is not sufficient to precompute them
-            // cvm::real coefficient =0;
-            // for (std::vector<int> direction : weight_stencil[i]) {
-            //   std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
-            //   for (size_t n = 0; n < nd && n < direction.size(); n++) {
-            //     weight_coordinate[n] += direction[n];
-            //   }
-            //   gradients->wrap_detect_edge(weight_coordinate);
-            //   coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
-            // }
-            // coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
-            // coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
-
-            if (!virtual_point) {
-                LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
-                // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
-            } else {
-                computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
-                LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
-                // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
-
-                if (initialize_div_supplement) {
-                    cvm::real div_supplement_term = 0;
-                    averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
-                    for (size_t dim = 0; dim < nd; dim++) {
-                        div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] * widths[
-                            dim];
+        for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
+            std::vector<int> neighbor_coordinate(nd);
+            std::vector<int> reference_point_coordinates(nd);
+            std::vector<cvm::real> averaged_normal_vector(nd);
+            cvm::real multiplicity = laplacian_stencil.size();
+            std::vector<int> ix(nd);
+            computation_grid->index(grid_address, ix);
+            for (size_t i = 0; i < laplacian_stencil.size(); i++) {
+                std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+                for (size_t dim = 0; dim < nd; dim++) {
+                    neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+                }
+                bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+                cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
+                // TODO: Update this comment
+                // // Calculation of the laplacian coefficient, when memory is not sufficient to precompute them
+                // cvm::real coefficient =0;
+                // for (std::vector<int> direction : weight_stencil[i]) {
+                //   std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
+                //   for (size_t n = 0; n < nd && n < direction.size(); n++) {
+                //     weight_coordinate[n] += direction[n];
+                //   }
+                //   gradients->wrap_detect_edge(weight_coordinate);
+                //   coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
+                // }
+                // coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
+                // coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
+
+                if (!is_ghost_point) {
+                    LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
+                    // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
+                } else {
+                    computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+                    LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
+                    // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
+
+                    if (initialize_div_supplement) {
+                        cvm::real div_supplement_term = 0;
+                        averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
+                        for (size_t dim = 0; dim < nd; dim++) {
+                            div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
+                                    widths[
+                                        dim];
+                        }
+                        div_border_supplement[grid_address] -= div_supplement_term * coefficient;
                     }
-                    div_border_supplement[grid_address] -= div_supplement_term * coefficient;
                 }
             }
         }
-    }
 #else
         cvm::error("multiple threads required in weighted poisson integration, but this binary is not linked "
             "with a supported threading library.\n");
@@ -947,74 +955,48 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
 }
 
 void colvargrid_integrate::prepare_laplacian_necessary_stencils() {
-    laplacian_stencil.resize(std::pow(3, nd));
-    weight_stencil.resize(std::pow(3, nd));
-    weight_counts.resize(std::pow(3, nd));
-    neighbor_in_classic_laplacian_stencil.resize(std::pow(3, nd));
-    for (int i = 0; i < std::pow(3, nd); i++) {
-        // for each point in the stencil (for each dimension the relative coordinate can be +1, 0 ,-1)
-        std::string base_3 = convert_base_three(i);
-        std::vector<int> direction;
-        std::vector<std::vector<int> > weights_relative_positions = {
-            {}
-        }; // relative to the point of the stencil
-        double weights_count = 0;
-        int dim = 0;
-        int number_of_non_zero_coordinates = 0;
-        int non_zero_coordinate = -1;
-        for (char direction_j: base_3) {
-            int displacement_j = direction_j - '0';
-            displacement_j -= 1;
-            direction.push_back(displacement_j);
-            switch (displacement_j) {
-                case -1:
-                    weights_count += 1.0 / (widths[dim] * widths[dim]);
-                    weights_relative_positions =
-                            update_weight_relative_positions(weights_relative_positions, std::vector<int>{1});
-                    non_zero_coordinate = dim;
-                    number_of_non_zero_coordinates++;
-                    break;
-                case 0:
-                    weights_count += -1.0 / (widths[dim] * widths[dim]);
-                    weights_relative_positions =
-                            update_weight_relative_positions(weights_relative_positions, std::vector<int>{0, 1});
-                    break;
-                case 1:
-                    weights_count += 1.0 / (widths[dim] * widths[dim]);
-                    weights_relative_positions =
-                            update_weight_relative_positions(weights_relative_positions, std::vector<int>{0});
-                    non_zero_coordinate = dim;
-                    number_of_non_zero_coordinates++;
-                    break;
-            }
-            dim++;
-        }
-        // Store computed values in stencil maps
-        laplacian_stencil[i] = direction;
-        weight_stencil[i] = weights_relative_positions;
-        weight_counts[i] = weights_count;
-
-        // Store classic laplacian stencil information
-        if (number_of_non_zero_coordinates <= 1) {
-            if (non_zero_coordinate != -1)
-                neighbor_in_classic_laplacian_stencil[i] =
-                        1 / (widths[non_zero_coordinate] * widths[non_zero_coordinate]);
-            else {
-                float sum = 0;
-                for (size_t i = 0; i < nd; i++) {
-                    sum -= 2 / (widths[i] * widths[i]);
+    laplacian_stencil.resize(2 * nd + 1);
+    weight_stencil.resize(2 * nd);
+    weight_counts.resize(2 * nd);
+
+    for (size_t dim = 0; dim < nd; dim++) {
+        std::vector<int> relative_position_left(nd, 0);
+        relative_position_left[dim] = -1;
+        std::vector<int> relative_position_right(nd, 0);
+        relative_position_right[dim] = 1;
+        laplacian_stencil[2 * dim] = relative_position_left;
+        laplacian_stencil[2 * dim + 1] = relative_position_right;
+        weight_counts[2 * dim] = 1 / (widths[dim] * widths[dim]) * (1 / std::pow(2, nd - 1));
+        weight_counts[2 * dim + 1] = 1 / (widths[dim] * widths[dim]) * (1 / std::pow(2, nd - 1));
+        weight_stencil[2 * dim].resize(std::pow(2, nd - 1));
+        weight_stencil[2 * dim + 1].resize(std::pow(2, nd - 1));
+
+        for (int weights_to_average_relative_pos = 0; weights_to_average_relative_pos < std::pow(2, nd - 1);
+             weights_to_average_relative_pos++) {
+            std::string base_2 = convert_base_two(weights_to_average_relative_pos, nd - 1);
+            weight_stencil[2 * dim][weights_to_average_relative_pos].resize(nd);
+            weight_stencil[2 * dim + 1][weights_to_average_relative_pos].resize(nd);
+            int off_set = 0;
+            for (size_t k = 0; k < nd; k++) {
+                if (k != dim) {
+                    weight_stencil[2 * dim][weights_to_average_relative_pos][k] = base_2[k+off_set] - '0';
+                    weight_stencil[2 * dim + 1][weights_to_average_relative_pos][k] = base_2[k+off_set] - '0';
+                } else {
+                    off_set = -1;
+                    weight_stencil[2 * dim][weights_to_average_relative_pos][dim] = 0;
+                    weight_stencil[2 * dim + 1][weights_to_average_relative_pos][dim] = 1;
                 }
-                neighbor_in_classic_laplacian_stencil[i] = sum;
             }
-        } else {
-            neighbor_in_classic_laplacian_stencil[i] = 0;
         }
     }
+    laplacian_stencil[2 * nd] = std::vector<int>(nd, 0);
+    // coefficient for the point where we compute the laplacian
+    // is the sum of the stencil's point coefficient. we don't count it in the stencil
 }
 
 void colvargrid_integrate::print_laplacian_preparations() {
-    for (int i = 0; i < std::pow(3, nd); i++) {
-        std::cout << "Stencil " << i << " is [";
+    for (size_t i = 0; i < laplacian_stencil.size(); i++) {
+        std::cout << "Laplacian stencil " << i << " is [";
         for (size_t j = 0; j < laplacian_stencil[i].size(); ++j) {
             std::cout << laplacian_stencil[i][j];
             if (j < laplacian_stencil[i].size() - 1)
@@ -1024,7 +1006,7 @@ void colvargrid_integrate::print_laplacian_preparations() {
     }
     std::cout << std::endl;
     std::cout << "weight stencil" << std::endl;
-    for (int i = 0; i < std::pow(3, nd); i++) {
+    for (size_t i = 0; i < weight_stencil.size(); i++) {
         std::cout << "Stencil " << i << " is [";
         for (size_t j = 0; j < weight_stencil[i].size(); ++j) {
             std::cout << vec_to_string(weight_stencil[i][j]);
@@ -1035,17 +1017,10 @@ void colvargrid_integrate::print_laplacian_preparations() {
     }
     std::cout << std::endl;
     std::cout << "weight_counts" << std::endl;
-    for (size_t i = 0; i < std::pow(3, nd); i++) {
+    for (size_t i = 0; i < weight_counts.size(); i++) {
         std::cout << "Stencil " << i << " is [";
         std::cout << weight_counts[i] << "]" << std::endl;
     }
-    std::cout << std::endl;
-    std::cout << "neighbor_in_classic_laplacian_stencil" << std::endl;
-    for (size_t i = 0; i < std::pow(3, nd); i++) {
-        std::cout << "Stencil " << i << " is [";
-        std::cout << neighbor_in_classic_laplacian_stencil[i] << "]" << std::endl;
-    }
-    std::cout << std::endl;
 }
 
 void colvargrid_integrate::prepare_calculations() {
@@ -1076,8 +1051,7 @@ void colvargrid_integrate::prepare_calculations() {
         }
         n_points++;
     }
-    m = static_cast<double>(sum_count) / n_points / 1.5;
-    std::cout << "mean: " << m * 1.5 << " lower_threshold: " << lower_threshold_count << " upper threshold:" <<
+    std::cout << " lower_threshold: " << lower_threshold_count << " upper threshold:" <<
             upper_threshold_count << std::endl;
     regularized_weights.resize(gradients->nt);
     for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
@@ -1092,53 +1066,35 @@ void colvargrid_integrate::prepare_calculations() {
     std::vector<cvm::real> averaged_normal_vector(nd);
     cvm::real multiplicity = laplacian_stencil.size();
     // Precalculation of the laplacian coefficient
-
+    cvm::real diagonal_coeff;
     for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
          computation_grid->incr(ix)) {
-        for (size_t i = 0; i < laplacian_stencil.size(); i++) {
+        diagonal_coeff = 0;
+        for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
             std::vector<int> neighbor_relative_position = laplacian_stencil[i];
             for (size_t dim = 0; dim < nd; dim++) {
                 neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
             }
             cvm::real coefficient = 0;
             //  --> Calling the function makes the code simpler but takes longer to compute
-            // coefficient = calculate_weight_sum(neighbor_coordinate,weight_stencil[i]);
+            // coefficient = calculate_weight_sum(ix,weight_stencil[i]);
             for (std::vector<int> direction: weight_stencil[i]) {
-                std::vector<int> weight_coordinate = neighbor_coordinate;
+                std::vector<int> weight_coordinate = ix;
                 // Initialize with stencil_point instead of size
                 for (size_t n = 0; n < nd && n < direction.size(); n++) {
                     weight_coordinate[n] += direction[n];
                 }
                 gradients->wrap_detect_edge(weight_coordinate);
-                coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
+                coefficient += regularized_weights[gradients->address(weight_coordinate)];
             }
-            coefficient *= weight_counts[i] / pow(2, (nd - 1) * 2);
-            coefficient += neighbor_in_classic_laplacian_stencil[i] * m;
+            coefficient *= weight_counts[i];
             laplacian_coefficients[computation_grid->address(ix) * multiplicity + i] += coefficient;
+            diagonal_coeff += coefficient;
         }
+        laplacian_coefficients[computation_grid->address(ix) * multiplicity + (2 * nd)] += -diagonal_coeff;
     }
 }
 
-std::vector<std::vector<int> > colvargrid_integrate::update_weight_relative_positions(
-    std::vector<std::vector<int> > &weights_relative_positions, std::vector<int> direction) {
-    std::vector<std::vector<int> > result;
-
-    // For each weight direction and each existing relative position,
-    // create a new position by appending the weight direction
-    for (int weight_direction: direction) {
-        for (const auto &weight_relative_position: weights_relative_positions) {
-            // Clone the original position
-            std::vector<int> weight_relative_position_clone = weight_relative_position;
-            // Append the new direction
-            weight_relative_position_clone.push_back(weight_direction);
-            // Add to result
-            result.push_back(weight_relative_position_clone);
-        }
-    }
-    return result;
-}
-
-
 cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix) {
     cvm::real regularized_weight;
     size_t count = gradients->samples->value(ix);
@@ -1150,7 +1106,7 @@ cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix) {
     } else {
         regularized_weight = count;
     }
-    return regularized_weight;
+    return regularized_weight / upper_threshold_count;
 }
 
 void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix) {
@@ -1170,12 +1126,12 @@ void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vec
     }
 }
 
-inline cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> stencil_point,
+inline cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> point,
                                                             std::vector<std::vector<int> > directions)
 /*
   This function is used to calculate the sum of the weights for a given point of the stencil
   arguments:
-    stencil_point: the point of the stencil
+    point: Point at which we're calculating the weighted laplacian
     directions: relative positions of the weights
   return:
     the sum of the weights
@@ -1183,12 +1139,12 @@ inline cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> ste
 {
     cvm::real weight_sum = 0;
     for (std::vector<int> direction: directions) {
-        std::vector<int> weight_coordinate = stencil_point; // Initialize with stencil_point instead of size
+        std::vector<int> weight_coordinate = point; // Initialize with stencil_point instead of size
         for (size_t i = 0; i < nd && i < direction.size(); i++) {
             weight_coordinate[i] += direction[i];
         }
         gradients->wrap_detect_edge(weight_coordinate);
-        weight_sum += regularized_weights[gradients->address(weight_coordinate)] - m;
+        weight_sum += regularized_weights[gradients->address(weight_coordinate)];
     }
     return weight_sum;
 }
@@ -1563,13 +1519,12 @@ void colvargrid_integrate::extrapolate_data() {
                         }
                     }
                 }
-                if (known_neighbors >0) {
+                if (known_neighbors > 0) {
                     for (size_t d = 0; d < nd; d++) {
                         interpolated[address(ix) * nd + d] = interpolated_gradient[d] / weight_total;
                     }
                     known[gradients->address(ix)] = step;
-                }
-                else
+                } else
                     converged = false;
             }
         }
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index df0044ced..5aaf61127 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -119,7 +119,6 @@ class colvargrid_integrate : public colvar_grid_scalar
   std::vector<size_t> sorted_counts;
 
   // TODO: Add that as constructor arguments
-  cvm::real m;
   size_t sum_count;
   // max and min count to regularize F
   size_t max_count_F = 1;

From 3d6c43cbdca74e2e85d47f63492b3f508c9ed0dd Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 9 Oct 2025 11:14:42 +0200
Subject: [PATCH 008/160] fix unweighted boundary conditions handling and
 change laplacian calculation when there is no precomputation of the
 coefficients

---
 colvartools/poisson_integrator.cpp | 221 ++++++-------
 src/colvargrid_integrate.cpp       | 502 +++++++++++++++++++++--------
 src/colvargrid_integrate.h         | 382 +++++++++++-----------
 3 files changed, 673 insertions(+), 432 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index bbc89aec0..b2d3974ec 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -6,7 +6,7 @@
 #include "colvargrid_integrate.h"
 #include "colvarproxy.h"
 
-void saveVectorToCSV(const std::vector<cvm::real>& vec, const std::string& filename) {
+void saveVectorToCSV(const std::vector<cvm::real> &vec, const std::string &filename) {
     std::ofstream file(filename);
     if (!file) {
         std::cerr << "Error opening file\n";
@@ -15,128 +15,131 @@ void saveVectorToCSV(const std::vector<cvm::real>& vec, const std::string& filen
 
     for (size_t i = 0; i < vec.size(); ++i) {
         file << vec[i];
-        if (i != vec.size() - 1) file << ",";  // Separate values with commas
+        if (i != vec.size() - 1) file << ","; // Separate values with commas
     }
     file.close();
 }
 
-int main (int argc, char *argv[]) {
-  bool weighted = true;
-  bool save_divergence = false;
-  if (argc < 2) {
-    std::cerr << "\n\nOne argument needed: gradient multicol file name.\n";
-    return 1;
-  }
-  colvarproxy *proxy = new colvarproxy();
-  proxy->colvars = new colvarmodule(proxy); // This could be omitted if we used the colvarproxy_stub class
-
-  std::string gradfile (argv[1]);
-  std::string countfile;
-  std::shared_ptr<colvar_grid_count> count_ptr;
-
-  // Look for matching count file
-  if (argc == 2) {
-    size_t pos = gradfile.rfind(std::string(".czar.grad"));
-    if (pos != std::string::npos) {
-      countfile = gradfile.substr(0,pos) + ".zcount";
-    } else {
-      pos = gradfile.rfind(std::string(".grad"));
-      if (pos != std::string::npos) {
-        countfile = gradfile.substr(0,pos) + ".count";
-      }
+int main(int argc, char *argv[]) {
+    bool weighted = true;
+    bool save_divergence = false; // For testing: need to uncomment lines and put divergence back in public
+    int itmax = 1000;
+    cvm::real err;
+    cvm::real tol = 2e-3;
+    if (argc < 2) {
+        std::cerr << "\n\nOne argument needed: gradient multicol file name.\n";
+        return 1;
     }
-  }
-  else if (argc > 2) {
-    countfile = argv[2];
-  }
-  std::cout << countfile << std::endl;
-  if (countfile.size()) {
-    struct stat buffer;
-    if (stat(countfile.c_str(), &buffer) == 0) {
-      std::cout << "Found associated count file " << countfile << ", reading...\n";
-      count_ptr.reset(new colvar_grid_count(countfile));
-      if (!count_ptr || count_ptr->nd == 0) { // catch constructor failure
-        cvm::error("Error reading count grid.");
-        return cvm::get_error();
-      }
+    colvarproxy *proxy = new colvarproxy();
+    proxy->colvars = new colvarmodule(proxy); // This could be omitted if we used the colvarproxy_stub class
+
+    std::string gradfile(argv[1]);
+    std::string countfile;
+    std::shared_ptr<colvar_grid_count> count_ptr;
+
+    // Look for matching count file
+    if (argc == 2) {
+        size_t pos = gradfile.rfind(std::string(".czar.grad"));
+        if (pos != std::string::npos) {
+            countfile = gradfile.substr(0, pos) + ".zcount";
+        } else {
+            pos = gradfile.rfind(std::string(".grad"));
+            if (pos != std::string::npos) {
+                countfile = gradfile.substr(0, pos) + ".count";
+            }
+        }
+    } else if (argc > 2) {
+        countfile = argv[2];
     }
-  }
-
-  count_ptr->write_multicol("counts.dat");
 
-  std::cout << "Reading gradient file " << gradfile << std::endl;
-  std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile, count_ptr);
-  // std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile);
-
-  if (!grad_ptr || grad_ptr->nd == 0) { // catch constructor failure
-    cvm::error("Error reading gradient grid.");
-    return cvm::get_error();
-  }
-
-  grad_ptr->write_multicol("gradient_in.dat");
+    if (countfile.size()) {
+        struct stat buffer;
+        if (stat(countfile.c_str(), &buffer) == 0) {
+            std::cout << "Found associated count file " << countfile << ", reading...\n";
+            count_ptr.reset(new colvar_grid_count(countfile));
+            if (!count_ptr || count_ptr->nd == 0) {
+                // catch constructor failure
+                cvm::error("Error reading count grid.");
+                return cvm::get_error();
+            }
+        }
+    }
 
-  int itmax = 10000;
-  cvm::real err;
-  cvm::real tol = 2e-3;
+    count_ptr->write_multicol("counts.dat");
 
-  colvargrid_integrate fes(grad_ptr, weighted);
-  fes.prepare_laplacian_necessary_stencils();
-  // fes.print_laplacian_preparations();
+    std::cout << "Reading gradient file " << gradfile << std::endl;
+    std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile, count_ptr);
+    // std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile);
 
-  if (save_divergence){
-    if (!weighted) {
-      fes.set_div();
+    if (!grad_ptr || grad_ptr->nd == 0) {
+        // catch constructor failure
+        cvm::error("Error reading gradient grid.");
+        return cvm::get_error();
     }
-    else {
-      fes.set_weighted_div();
-      fes.laplacian_weighted<true>(fes.divergence, fes.data);
-      for (size_t i =0; i < itmax; i++) {
-        fes.divergence[i]   = fes.divergence[i] + fes.div_border_supplement[i];
-        if (fes.div_border_supplement[i] > tol) {
-          std::cout << "ola ";
-          std::cout << fes.div_border_supplement[i] << std::endl;
+
+    grad_ptr->write_multicol("gradient_in.dat");
+
+
+
+    colvargrid_integrate fes(grad_ptr, weighted);
+    fes.prepare_laplacian_necessary_stencils();
+    // fes.print_laplacian_preparations();
+    // If want to test by saving div then put div_supplement and divergence in public.
+    // if (save_divergence) {
+    //     if (!weighted) {
+    //         fes.set_div();
+    //     } else {
+    //         fes.prepare_calculations();
+    //         fes.set_weighted_div();
+    //         // fes.laplacian_weighted<true>(fes.divergence, fes.data);
+    //         for (size_t i = 0; i < itmax; i++) {
+    //             fes.divergence[i] = fes.divergence[i];
+    //             // if (fes.div_border_supplement[i] > tol) {
+    //                 // std::cout << "ola ";
+    //                 // std::cout << fes.div_border_supplement[i] << std::endl;
+    //             }
+    //         }
+    //     }
+    // colvar_grid_scalar div(fes);
+    // div.data = fes.divergence;
+    // div.nx = fes.computation_nx;
+    // std::cout << div.nx[0] << " " << div.nx[1] << std::endl;
+    // div.nt = fes.computation_nt;
+    // div.nxc = fes.computation_nxc;
+    // div.write_multicol("divergence.dat");
+    // std::cout << "\nWriting divergence in multicol format to divergence.dat";
+    // saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
+    // }
+    // std::vector<cvm::real> laplacian_matrix (fes.computation_grid->nt, 0);
+    // std::vector<cvm::real> test_vector (fes.computation_grid->nt, 1);
+    // // std::vector<cvm::real> complete_div (fes.computation_grid->nt, 0);
+    // // //
+    // fes.laplacian_weighted<true>(test_vector, laplacian_matrix);
+    // for (int i = 0; i < fes.computation_grid->nt; i++){
+    // complete_div[i] = fes.divergence[i] + fes.div_border_supplement[i];
+    // }
+    // std::cout << fes.divergence.size() << " " << fes.div_border_supplement.size() << std::endl;
+    // saveVectorToCSV(fes.divergence, "divergence.csv");
+
+
+    fes.integrate(itmax, tol, err, true);
+    fes.set_zero_minimum();
+    if (fes.num_variables() < 3) {
+        if (weighted) {
+            fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
+            std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
+        } else {
+            fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
+            std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
         }
-      }
-    }
-    colvar_grid_scalar div(fes);
-    div.data = fes.divergence;
-    div.nx = fes.computation_grid->nx;
-    std::cout << div.nx[0] << " " << div.nx[1] << std::endl;
-    div.nt = fes.computation_grid->nt;
-    div.nxc = fes.computation_grid->nxc;
-    div.write_multicol("divergence.dat");
-    std::cout << "\nWriting divergence in multicol format to divergence.dat";
-    saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
-  }
-  // std::vector<cvm::real> laplacian_matrix (fes.computation_grid->nt, 0);
-  // std::vector<cvm::real> test_vector (fes.computation_grid->nt, 1);
-  // // std::vector<cvm::real> complete_div (fes.computation_grid->nt, 0);
-  // // //
-  // fes.laplacian_weighted<true>(test_vector, laplacian_matrix);
-  // for (int i = 0; i < fes.computation_grid->nt; i++){
-  // complete_div[i] = fes.divergence[i] + fes.div_border_supplement[i];
-  // }
-  // std::cout << fes.divergence.size() << " " << fes.div_border_supplement.size() << std::endl;
-  // saveVectorToCSV(complete_div, "divergence.csv");
-
-
-  fes.integrate(itmax, tol, err, true);
-  fes.set_zero_minimum();
-  if (fes.num_variables() < 3) {
-    if (weighted) {
-      fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
-      std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
     } else {
-      fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
-      std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
+        // Write 3D grids to more convenient DX format
+        std::cout << "\nWriting integrated free energy in OpenDX format to " + gradfile + ".int.dx\n";
+        fes.write_opendx(std::string(gradfile + ".int.dx"), "integrated free energy");
     }
-  } else { // Write 3D grids to more convenient DX format
-    std::cout << "\nWriting integrated free energy in OpenDX format to " + gradfile + ".int.dx\n";
-    fes.write_opendx(std::string(gradfile + ".int.dx"), "integrated free energy");
-  }
-  saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
+    saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
 
 
-  delete proxy;
-  return 0;
+    delete proxy;
+    return 0;
 }
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 649953535..408439a3f 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -76,7 +76,7 @@ colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient>
     for (size_t i = 0; i < nd; i++) {
         if (!periodic[i]) need_to_extrapolate_weighted_solution = true;
     }
-    if (!weighted || !need_to_extrapolate_weighted_solution) {
+    if (!need_to_extrapolate_weighted_solution) {
         computation_grid = this;
     } else {
         computation_grid->periodic = periodic;
@@ -110,66 +110,52 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
             // If not, sum should be zero
             set_value(ix, sum);
         }
-    } else if (nd <= 3) {
-        if (weighted) {
-            // // find a nice first starting point
-            // divergence.resize(nt);
-            // set_div();
-            // size_t actual_computation_nt = computation_nt;
-            // computation_nt = nt;
-            // nr_linbcg_sym(false, divergence, data, 1e-3, 50, iter, err);
-            // for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
-            //   bool to_be_considered = true;
-            //   std::vector<int> smaller_grid_index = ix;
-            //   for (size_t i = 0; i < nd; i++) {
-            //     if (ix[i] == 0 or ix[i] == nx[i] - 1) {
-            //       to_be_considered = false;
-            //       break;
-            //     }
-            //     else
-            //       smaller_grid_index[i] -= 1;
-            //   }
-            //   if (to_be_considered) {
-            //     computation_grid->data[computation_grid->address(smaller_grid_index)] = data[address(ix)];
-            //   }
-            // }
-            divergence.clear();
-            // computation_nt = actual_computation_nt;
-            // std::cout<< computation_nt << "\n";
-            divergence.resize(computation_nt);
+    } else {
+        divergence.clear();
+        divergence.resize(computation_nt);
+        if (weighted || nd > 3) {
             prepare_calculations();
             // extrapolate_data();
             set_weighted_div();
-            // TODO: check why it doesn't work when replacing data by computation_grid->data (this was segmentation error)
-            // or data or if i use a temporary vector to store this useless laplacian calculation (probably ill-conditionned).
             std::vector<cvm::real> temp = divergence;
             std::vector<cvm::real> temp2(computation_grid->data);
             laplacian_weighted<true>(divergence, temp2);
             temp.clear();
             temp2.clear();
-            cvm::real average = 0;
             for (size_t i = 0; i < computation_nt; i++) {
                 divergence[i] += div_border_supplement[i];
-                average += divergence[i];
-            }
-            average = average / static_cast<cvm::real> (computation_nt);
-            for (size_t i = 0; i < computation_nt; i++) {
-                divergence[i] = divergence[i] - average;
             }
             div_border_supplement.clear();
         } else {
             set_div();
         }
-        if (weighted || nd > 3)
+
+        cvm::real average = 0;
+        for (size_t i = 0; i < computation_nt; i++) {
+            average += divergence[i];
+            }
+        average = average / static_cast<cvm::real>(computation_nt);
+        for (size_t i = 0; i < computation_nt; i++) {
+            divergence[i] = divergence[i] - average;
+        }
+
+        if (weighted || nd > 3) {
+            if (nd > 3) {
+                std::cout << "WARNING: Integration of potential of dimension higher than 3 requires a lot of memory." << std::endl;
+            }
             nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
+        }
         else
             nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
         if (verbose)
             cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
-        if (weighted && need_to_extrapolate_weighted_solution) {
+        if (need_to_extrapolate_weighted_solution) {
             std::cout << "extrapolating potential" << std::endl;
             // this->data.resize(nt);
+            // if (weighted)
             extrapolate_potential();
+            // else
+                // extrapolate_potential_unweighted();
             std::cout << "potential extrapolated" << std::endl;
         }
 
@@ -231,9 +217,10 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
         //   printf("\n");
         // }
         // DEBUG 2 ###########################
-    } else {
-        cvm::error("Cannot integrate PMF in dimension > 3\n");
     }
+    // else {
+    //     cvm::error("Cannot integrate PMF in dimension > 3\n");
+    // }
 
     return iter;
 }
@@ -243,7 +230,7 @@ void colvargrid_integrate::set_div() {
     if (nd == 1)
         return;
 
-    for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
+    for (std::vector<int> ix = computation_grid->new_index(); computation_grid -> index_ok(ix); computation_grid -> incr(ix)) {
         update_div_local(ix);
     }
 }
@@ -290,26 +277,6 @@ void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0) {
     }
 }
 
-
-size_t colvargrid_integrate::get_grad(cvm::real *g, std::vector<int> &ix) {
-    size_t i;
-    bool edge = gradients->wrap_detect_edge(ix); // Detect edge if non-PBC
-
-    if (edge) {
-        for (i = 0; i < nd; i++) {
-            g[i] = 0.0;
-        }
-        return 0;
-    }
-
-    gradients->vector_value_smoothed(ix, g, b_smoothed);
-    if (gradients->samples)
-        return gradients->samples->value(ix);
-    else
-        return 0;
-}
-
-
 size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> &ix) {
     size_t count = gradients->samples->value(ix);
     gradients->vector_value(ix, g);
@@ -318,56 +285,109 @@ size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int
 
 
 void colvargrid_integrate::update_div_local(const std::vector<int> &ix0) {
-    const size_t linear_index = address(ix0);
-    int i, j, k;
+    const size_t linear_index = computation_grid -> address(ix0);
     std::vector<int> ix = ix0;
 
     if (nd == 2) {
         // gradients at grid points surrounding the current scalar grid point
-        cvm::real g00[2], g01[2], g10[2], g11[2];
+        std::vector<cvm::real> g00(2,0), g01(2,0), g10(2,0), g11(2,0);
+
 
-        get_grad(g11, ix);
-        ix[0] = ix0[0] - 1;
-        get_grad(g01, ix);
-        ix[1] = ix0[1] - 1;
         get_grad(g00, ix);
-        ix[0] = ix0[0];
+        ix[0] = ix0[0] + 1;
+
         get_grad(g10, ix);
+        ix[1] = ix0[1] + 1;
+
+        get_grad(g11, ix);
+        ix[0] = ix0[0];
+
+        get_grad(g01, ix);
+        ix = ix0;
 
         divergence[linear_index] = ((g10[0] - g00[0] + g11[0] - g01[0]) / widths[0]
                                     + (g01[1] - g00[1] + g11[1] - g10[1]) / widths[1]) * 0.5;
+        cvm::real supplement = 0;
+        cvm::real supplement_coefficient = 1;
+        if ((ix0[0] == 0 || ix0[0] == computation_nx[0] - 1) && !periodic[0]) {
+            cvm::real coefficient = (ix[0] == 0) ? 1.0 : -1.0;
+            supplement_coefficient = 0.5 * supplement_coefficient;
+            supplement += coefficient * (g10[0] + g00[0] + g11[0] + g01[0]) * 0.25 * 2 / widths[0];
+        } if ((ix0[1] == 0 || ix0[1] == computation_nx[1] - 1) && !periodic[1]) {
+            cvm::real coefficient = (ix[1] == 0) ? 1.0 : -1.0;
+            supplement_coefficient = 0.5 * supplement_coefficient;
+            supplement += coefficient * (g01[1] + g00[1] + g11[1] + g10[1]) * 0.25 * 2 / widths[1];
+        }
+        divergence[linear_index] += supplement;
+        divergence[linear_index] *= supplement_coefficient;
     } else if (nd == 3) {
-        cvm::real gc[24]; // stores 3d gradients in 8 contiguous bins
-        int index = 0;
+        // 8 gradient vectors, each of size 3
+        std::vector<cvm::real> g000(3, 0.0), g001(3, 0.0), g010(3, 0.0), g011(3, 0.0);
+        std::vector<cvm::real> g100(3, 0.0), g101(3, 0.0), g110(3, 0.0), g111(3, 0.0);
 
-        ix[0] = ix0[0] - 1;
-        for (i = 0; i < 2; i++) {
-            ix[1] = ix0[1] - 1;
-            for (j = 0; j < 2; j++) {
-                ix[2] = ix0[2] - 1;
-                for (k = 0; k < 2; k++) {
-                    get_grad(gc + index, ix);
-                    index += 3;
-                    ix[2]++;
-                }
-                ix[1]++;
-            }
-            ix[0]++;
-        }
+        // Start at ix0
+        ix[0] = ix0[0];
+        ix[1] = ix0[1];
+        ix[2] = ix0[2];
+
+        // Fill the 8 corners, shifting with +1
+        get_grad(g000, ix);            // (0,0,0)
+
+        ix[2] = ix0[2] + 1;
+        get_grad(g001, ix);            // (0,0,1)
+
+        ix[1] = ix0[1] + 1;
+        ix[2] = ix0[2];
+        get_grad(g011, ix);            // (0,1,1)
 
+        ix[2] = ix0[2] - 1 + 1; // or reset properly
+        ix[2] = ix0[2];
+        get_grad(g010, ix);            // (0,1,0)
+
+        ix[0] = ix0[0] + 1;
+        ix[1] = ix0[1];
+        ix[2] = ix0[2];
+        get_grad(g100, ix);            // (1,0,0)
+
+        ix[2] = ix0[2] + 1;
+        get_grad(g101, ix);            // (1,0,1)
+
+        ix[1] = ix0[1] + 1;
+        ix[2] = ix0[2];
+        get_grad(g111, ix);            // (1,1,1)
+
+        ix[2] = ix0[2] - 1 + 1; // ensure reset
+        ix[2] = ix0[2];
+        get_grad(g110, ix);            // (1,1,0)
+        ix = ix0;
         divergence[linear_index] =
-        ((gc[3 * 4] - gc[0] + gc[3 * 5] - gc[3 * 1] + gc[3 * 6] - gc[3 * 2] + gc[3 * 7] - gc[3 * 3])
-         / widths[0]
-         + (gc[3 * 2 + 1] - gc[0 + 1] + gc[3 * 3 + 1] - gc[3 * 1 + 1] + gc[3 * 6 + 1] - gc[3 * 4 + 1] + gc[3 * 7 + 1] -
-            gc[3 * 5 + 1])
-         / widths[1]
-         + (gc[3 * 1 + 2] - gc[0 + 2] + gc[3 * 3 + 2] - gc[3 * 2 + 2] + gc[3 * 5 + 2] - gc[3 * 4 + 2] + gc[3 * 7 + 2] -
-            gc[3 * 6 + 2])
-         / widths[2]) * 0.25;
+        ((g100[0] - g000[0] + g101[0] - g001[0] + g110[0] - g010[0] + g111[0] - g011[0]) / widths[0]
+         + (g010[1] - g000[1] + g011[1] - g001[1] + g110[1] - g100[1] + g111[1] - g101[1]) / widths[1]
+         + (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2]) / widths[2]
+        ) * 0.25;
+        cvm::real supplement = 0;
+        cvm::real supplement_coefficient = 1;
+        if ((ix0[0] == 0 || ix0[0] == computation_nx[0] - 1) && !periodic[0]) {
+            cvm::real coefficient = (ix[0] == 0) ? 1.0 : -1.0;
+            supplement_coefficient *= 0.5;
+            supplement = coefficient * (g100[0] + g000[0] + g101[0] + g001[0] + g110[0] + g010[0] + g111[0] + g011[0])
+                    * 0.125 * 2 * widths[0];
+        } if ((ix0[1] == 0 || ix0[1] == computation_nx[1] - 1) && !periodic[1]) {
+            cvm::real coefficient = (ix[1] == 0) ? 1.0 : -1.0;
+            supplement_coefficient *= 0.5;
+            supplement += coefficient * (g010[1] + g000[1] + g011[1] + g001[1] + g110[1] + g100[1] + g111[1] + g101[1])
+                    * widths[1] * 2 * 0.125;
+        } if ((ix0[2] == 0 || ix0[2] == computation_nx[2] - 1) && !periodic[2]) {
+            cvm::real coefficient = (ix[2] == 0) ? 1.0 : -1.0;
+            supplement_coefficient *= 0.5;
+            supplement += coefficient * (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2])
+                    * 0.125 * 2 * widths[2];
+        }
+        divergence[linear_index] += supplement;
+        divergence[linear_index] *= supplement_coefficient;
     }
 }
 
-
 inline size_t min(size_t a, size_t b) { return a < b ? a : b; }
 
 void colvargrid_integrate::prepare_divergence_necessary_stencils() {
@@ -393,7 +413,7 @@ Updates the divergence at the point ix0
     for (std::vector<int> surrounding_point_relative_position:
          surrounding_points_relative_positions) {
         std::vector<int> surrounding_point_coordinates = ix0;
-        std::vector<cvm::real> gradient_at_surrounding_point(0, nd);
+        std::vector<cvm::real> gradient_at_surrounding_point(nd, 0);
         for (size_t i = 0; i < nd; i++) {
             surrounding_point_coordinates[i] += surrounding_point_relative_position[i];
         }
@@ -423,8 +443,8 @@ void colvargrid_integrate::laplacian(const std::vector<cvm::real> &A, std::vecto
         cvm::real fact;
         const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
         const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
-        const int h = nx[1];
-        const int w = nx[0];
+        const int h = computation_nx[1];
+        const int w = computation_nx[0];
         // offsets for 4 reference points of the Laplacian stencil
         int xm = -h;
         int xp = h;
@@ -560,9 +580,9 @@ void colvargrid_integrate::laplacian(const std::vector<cvm::real> &A, std::vecto
         const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
         const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
         const cvm::real ffz = 1.0 / (widths[2] * widths[2]);
-        const int h = nx[2]; // height
-        const int d = nx[1]; // depth
-        const int w = nx[0]; // width
+        const int h = computation_nx[2]; // height
+        const int d = computation_nx[1]; // depth
+        const int w = computation_nx[0]; // width
         // offsets for 6 reference points of the Laplacian stencil
         int xm = -d * h;
         int xp = d * h;
@@ -829,7 +849,10 @@ void colvargrid_integrate::asolve(const std::vector<cvm::real> &b, std::vector<c
   return;
 }*/
 
+template<bool initialize_div_supplement>
+void colvargrid_integrate::compute_laplacian_weighted_result_precomputed(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA, size_t grid_address) {
 
+}
 /// Multiplication by sparse matrix representing Laplacian
 /// NOTE: Laplacian must be symmetric for solving with CG
 template<bool initialize_div_supplement>
@@ -843,9 +866,10 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
         if (initialize_div_supplement)
             div_border_supplement[computation_grid->address(ix)] = 0;
     }
-    // for testing
+    // for testing, uncomment lines involving laplacian_matrix_test
     // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
     if (m_num_threads == 1) {
+
         for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
             std::vector<int> neighbor_coordinate(nd);
             std::vector<int> reference_point_coordinates(nd);
@@ -860,19 +884,6 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
                 }
                 bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
                 cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
-                // // Calculation of the laplacian coefficient, when memory is not sufficient to precompute them
-                // cvm::real coefficient =0;
-                // for (std::vector<int> direction : weight_stencil[i]) {
-                //   std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
-                //   for (size_t n = 0; n < nd && n < direction.size(); n++) {
-                //     weight_coordinate[n] += direction[n];
-                //   }
-                //   gradients->wrap_detect_edge(weight_coordinate);
-                //   coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
-                // }
-                // coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
-                // coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
-
                 if (!is_ghost_point) {
                     LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
                     // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
@@ -883,17 +894,69 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
 
                     if (initialize_div_supplement) {
                         cvm::real div_supplement_term = 0;
-                        averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
+                        averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
                         for (size_t dim = 0; dim < nd; dim++) {
                             div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
-                                    widths[
-                                        dim];
+                                    widths[dim];
                         }
                         div_border_supplement[grid_address] -= div_supplement_term * coefficient;
                     }
                 }
             }
         }
+
+        // // Without precomputation of the laplacian coefficients
+        // for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
+        //     std::vector<int> neighbor_coordinate(nd);
+        //     std::vector<int> reference_point_coordinates(nd);
+        //     std::vector<cvm::real> averaged_normal_vector(nd);
+        //     std::vector<int> ix(nd);
+        //     computation_grid->index(grid_address, ix);
+        //     cvm::real diagonal_coeff= 0;
+        //     for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
+        //
+        //         std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+        //         for (size_t dim = 0; dim < nd; dim++) {
+        //             neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+        //         }
+        //
+        //         cvm::real coefficient = 0;
+        //
+        //         for (std::vector<int> direction: weight_stencil[i]) {
+        //             std::vector<int> weight_coordinate = ix;
+        //             // Initialize with stencil_point instead of size
+        //             for (size_t n = 0; n < nd && n < direction.size(); n++) {
+        //                 weight_coordinate[n] += direction[n];
+        //             }
+        //             gradients->wrap_detect_edge(weight_coordinate);
+        //             coefficient += regularized_weights[gradients->address(weight_coordinate)];
+        //         }
+        //         coefficient *= weight_counts[i];
+        //         diagonal_coeff += coefficient;
+        //         bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+        //         if (!is_ghost_point) {
+        //             LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
+        //             // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
+        //         } else {
+        //             computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+        //             LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
+        //             // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
+        //
+        //             if (initialize_div_supplement) {
+        //                 cvm::real div_supplement_term = 0;
+        //                 averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
+        //                 for (size_t dim = 0; dim < nd; dim++) {
+        //                     div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
+        //                             widths[dim];
+        //                 }
+        //                 div_border_supplement[grid_address] -= div_supplement_term * coefficient;
+        //             }
+        //         }
+        //     }
+        //     LA[grid_address] += -diagonal_coeff * A[grid_address];
+        // }
+
+
     } else {
 #ifdef _OPENMP
 #pragma omp parallel for // schedule(static, 128)
@@ -912,19 +975,6 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
                 }
                 bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
                 cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
-                // TODO: Update this comment
-                // // Calculation of the laplacian coefficient, when memory is not sufficient to precompute them
-                // cvm::real coefficient =0;
-                // for (std::vector<int> direction : weight_stencil[i]) {
-                //   std::vector<int> weight_coordinate = neighbor_coordinate; // Initialize with stencil_point instead of size
-                //   for (size_t n = 0; n < nd && n < direction.size(); n++) {
-                //     weight_coordinate[n] += direction[n];
-                //   }
-                //   gradients->wrap_detect_edge(weight_coordinate);
-                //   coefficient += regularized_weights[gradients->address(weight_coordinate)] - m;
-                // }
-                // coefficient *= weight_counts[i] / pow(2, (nd-1)*2);
-                // coefficient+= neighbor_in_classic_laplacian_stencil[i] * m;
 
                 if (!is_ghost_point) {
                     LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
@@ -936,7 +986,7 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
 
                     if (initialize_div_supplement) {
                         cvm::real div_supplement_term = 0;
-                        averaged_normal_vector = compute_averaged_border_normal_gradients(neighbor_coordinate);
+                        averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
                         for (size_t dim = 0; dim < nd; dim++) {
                             div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
                                     widths[
@@ -947,6 +997,56 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
                 }
             }
         }
+
+        // // Without precomputation of the laplacian coefficients
+        // for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
+        //     std::vector<int> neighbor_coordinate(nd);
+        //     std::vector<int> reference_point_coordinates(nd);
+        //     std::vector<cvm::real> averaged_normal_vector(nd);
+        //     std::vector<int> ix(nd);
+        //     computation_grid->index(grid_address, ix);
+        //     cvm::real diagonal_coeff= 0;
+        //
+        //     for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
+        //         std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+        //         for (size_t dim = 0; dim < nd; dim++) {
+        //             neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+        //         }
+        //         cvm::real coefficient = 0;
+        //         for (std::vector<int> direction: weight_stencil[i]) {
+        //             std::vector<int> weight_coordinate = ix;
+        //             // Initialize with stencil_point instead of size
+        //             for (size_t n = 0; n < nd && n < direction.size(); n++) {
+        //                 weight_coordinate[n] += direction[n];
+        //             }
+        //             gradients->wrap_detect_edge(weight_coordinate);
+        //             coefficient += regularized_weights[gradients->address(weight_coordinate)];
+        //         }
+        //         coefficient *= weight_counts[i];
+        //         diagonal_coeff += coefficient;
+        //         bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+        //         if (!is_ghost_point) {
+        //             LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
+        //             // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
+        //         } else {
+        //             computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+        //             LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
+        //             // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
+        //
+        //             if (initialize_div_supplement) {
+        //                 cvm::real div_supplement_term = 0;
+        //                 averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
+        //                 for (size_t dim = 0; dim < nd; dim++) {
+        //                     div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
+        //                             widths[dim];
+        //                 }
+        //                 div_border_supplement[grid_address] -= div_supplement_term * coefficient;
+        //             }
+        //         }
+        //     }
+        //     LA[grid_address] += -diagonal_coeff * A[grid_address];
+        // }
+
 #else
         cvm::error("multiple threads required in weighted poisson integration, but this binary is not linked "
             "with a supported threading library.\n");
@@ -979,8 +1079,8 @@ void colvargrid_integrate::prepare_laplacian_necessary_stencils() {
             int off_set = 0;
             for (size_t k = 0; k < nd; k++) {
                 if (k != dim) {
-                    weight_stencil[2 * dim][weights_to_average_relative_pos][k] = base_2[k+off_set] - '0';
-                    weight_stencil[2 * dim + 1][weights_to_average_relative_pos][k] = base_2[k+off_set] - '0';
+                    weight_stencil[2 * dim][weights_to_average_relative_pos][k] = base_2[k + off_set] - '0';
+                    weight_stencil[2 * dim + 1][weights_to_average_relative_pos][k] = base_2[k + off_set] - '0';
                 } else {
                     off_set = -1;
                     weight_stencil[2 * dim][weights_to_average_relative_pos][dim] = 0;
@@ -1058,8 +1158,8 @@ void colvargrid_integrate::prepare_calculations() {
          gradients->incr(ix)) {
         regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);
     }
-
-    laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size());
+    laplacian_coefficients.clear();
+    laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size(),0);
     // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
     std::vector<int> neighbor_coordinate(nd);
     std::vector<int> reference_point_coordinates(nd);
@@ -1098,7 +1198,6 @@ void colvargrid_integrate::prepare_calculations() {
 cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix) {
     cvm::real regularized_weight;
     size_t count = gradients->samples->value(ix);
-    // TODO: put switch here
     if (count < lower_threshold_count) {
         regularized_weight = lower_threshold_count;
     } else if (count > upper_threshold_count) {
@@ -1106,16 +1205,14 @@ cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix) {
     } else {
         regularized_weight = count;
     }
-    return regularized_weight / upper_threshold_count;
+    return 1; //regularized_weight;
 }
 
 void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix) {
-    // TODO: check if i cannot just use vector_value_smooth_instead/ old get_grad
-    F.resize(nd);
+    // F.resize(nd);
 
     size_t count = get_grad(F, ix);
     float multiplier = 1;
-    //TODO: put switch here
     if (count < min_count_F) {
         multiplier = 0;
     } else if (count < max_count_F) {
@@ -1149,7 +1246,7 @@ inline cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> poi
     return weight_sum;
 }
 
-std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradients(
+std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradient(
     std::vector<int> virtual_point_coordinates) {
     // bool test = virtual_point_coordinates[0] == 129 && virtual_point_coordinates[1] == 69;
     std::vector<int> reference_point_coordinates(nd, 0); // Initialize with correct size
@@ -1435,7 +1532,7 @@ void colvargrid_integrate::extrapolate_potential() {
             for (size_t i = 0; i < nd; i++) {
                 relative_position[i] = corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
             }
-            std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradients(
+            std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradient(
                 corresponding_index_in_small_grid);
             for (size_t i = 0; i < nd; i++) {
                 potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
@@ -1444,6 +1541,127 @@ void colvargrid_integrate::extrapolate_potential() {
         data[address(ix)] = potential_value;
     }
 };
+// TODO: in reality, we don't actually need to do that we can just use normal extrapolate, though it's not coherent
+void colvargrid_integrate::extrapolate_potential_unweighted() {
+    for (std::vector<int> ix = new_index(); index_ok(ix);
+         incr(ix)) {
+        std::vector<int> corresponding_index_in_small_grid(ix);
+        for (size_t i = 0; i < nd; i++) {
+            if (!periodic[i]) {
+                corresponding_index_in_small_grid[i] = ix[i] - 1;
+            }
+        }
+        std::vector<int> reference_index_in_small_grid(nd, 0);
+        bool need_to_extrapolate =
+                computation_grid->wrap_to_edge(corresponding_index_in_small_grid, reference_index_in_small_grid);
+        std::vector<cvm::real> relative_position(nd, 0);
+        cvm::real potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
+        double only_one = 0;
+        std::vector<int> reference_index_in_small_grid_maybe(reference_index_in_small_grid);
+        if (need_to_extrapolate) {
+            for (size_t i = 0; i < nd; i++) {
+                relative_position[i] = corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
+                only_one += std::abs(relative_position[i]);
+                if (relative_position[i] !=0) {
+                    reference_index_in_small_grid_maybe[i] -= relative_position[i];
+                }
+            }
+            bool two_or_more = only_one > 1;
+            if (!two_or_more){
+                potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid_maybe)];
+                std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradient_classic(
+                   corresponding_index_in_small_grid);
+                for (size_t i = 0; i < nd; i++) {
+                    potential_value += averaged_normal_vector[i] * relative_position[i] * 2 * widths[i];
+                }
+            }
+            else {
+                potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
+                std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradient(
+                   corresponding_index_in_small_grid);
+                for (size_t i = 0; i < nd; i++) {
+                    potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
+                }
+            }
+        }
+        data[address(ix)] = potential_value;
+        }
+};
+
+std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradient_classic(const std::vector<int> & ix0) {
+    //TODO: maybe do it while computing the div and store it in a vector<vector<real>>>
+    std::vector<int> ix(ix0);
+    std::vector<cvm::real> averaged_gradient(nd, 0);
+    if (nd == 2) {
+        std::vector<cvm::real> g00(2,0), g01(2,0), g10(2,0), g11(2,0);
+        ix[0] = ix0[0] + 1;
+        get_grad(g10, ix);
+        ix[1] = ix0[1] + 1;
+        get_grad(g11, ix);
+        ix[0] = ix0[0];
+        get_grad(g01, ix);
+
+        if ((ix0[0] == 0 || ix0[0] == nx[0]) && !periodic[0]) {
+            averaged_gradient[0] =  (g10[0] + g00[0] + g11[0] + g01[0]);
+        } else if ((ix0[1] == 0 || ix0[1] == nx[1]) && !periodic[1]) {
+            averaged_gradient[1] += (g01[1] + g00[1] + g11[1] + g10[1]);
+        }
+    }
+    else if (nd ==3) {
+        std::vector<cvm::real> g000(3, 0.0), g001(3, 0.0), g010(3, 0.0), g011(3, 0.0);
+        std::vector<cvm::real> g100(3, 0.0), g101(3, 0.0), g110(3, 0.0), g111(3, 0.0);
+
+        // Start at ix0
+        ix[0] = ix0[0];
+        ix[1] = ix0[1];
+        ix[2] = ix0[2];
+
+        // Fill the 8 corners, shifting with +1
+        get_grad(g000, ix);            // (0,0,0)
+
+        ix[2] = ix0[2] + 1;
+        get_grad(g001, ix);            // (0,0,1)
+
+        ix[1] = ix0[1] + 1;
+        ix[2] = ix0[2];
+        get_grad(g011, ix);            // (0,1,1)
+
+        ix[2] = ix0[2] - 1 + 1; // or reset properly
+        ix[2] = ix0[2];
+        get_grad(g010, ix);            // (0,1,0)
+
+        ix[0] = ix0[0] + 1;
+        ix[1] = ix0[1];
+        ix[2] = ix0[2];
+        get_grad(g100, ix);            // (1,0,0)
+
+        ix[2] = ix0[2] + 1;
+        get_grad(g101, ix);            // (1,0,1)
+
+        ix[1] = ix0[1] + 1;
+        ix[2] = ix0[2];
+        get_grad(g111, ix);            // (1,1,1)
+
+        ix[2] = ix0[2] - 1 + 1; // ensure reset
+        ix[2] = ix0[2];
+        get_grad(g110, ix);            // (1,1,0)
+
+        if ((ix0[0] == 0 || ix0[0] == nx[0]) && !periodic[0]) {
+            averaged_gradient[0] =  (g100[0] + g000[0] + g101[0] + g001[0] + g110[0] + g010[0] + g111[0] + g011[0])
+                    * 0.125;
+        } else if ((ix0[1] == 0 || ix0[1] == nx[1]) && !periodic[1]) {
+
+            averaged_gradient[1]=  (g010[1] + g000[1] + g011[1] + g001[1] + g110[1] + g100[1] + g111[1] + g101[1])
+                    * 0.125;
+        } else if ((ix0[2] == 0 || ix0[2] == nx[2]) && !periodic[2]) {
+
+            averaged_gradient[2]= (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2])
+                    * 0.125 ;
+        }
+    }
+    return averaged_gradient;
+};
+
 
 template<typename T>
 typename std::vector<T>::iterator colvargrid_integrate::insert_into_sorted_list(
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 5aaf61127..6fe65a0a7 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -6,194 +6,214 @@
 #include "colvargrid.h"
 
 /// Integrate (1D, 2D or 3D) gradients
-class colvargrid_integrate : public colvar_grid_scalar
-{
-  public:
-
-  colvargrid_integrate(){
-  };
-  // TODO: put it back in private
-  std::vector<cvm::real> divergence;
-  void optimize_adam(bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
-                      const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
-  virtual ~colvargrid_integrate()
-  {}
-
-  /// Constructor from a vector of colvars + gradient grid
-  colvargrid_integrate(std::vector<colvar *> &colvars,
-                      std::shared_ptr<colvar_grid_gradient> gradients);
-
-  /// Constructor from a gradient grid (for processing grid files without a Colvars config)
-  colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false);
-
-  /// \brief Calculate potential from divergence (in 2D); return number of steps
-  int integrate(const int itmax, const cvm::real & tol, cvm::real & err, bool verbose = true);
-
-  /// \brief Update matrix containing divergence and boundary conditions
-  /// based on new gradient point value, in neighboring bins
-  void update_div_neighbors(const std::vector<int> &ix);
-
-  /// \brief Update matrix containing divergence and boundary conditions
-  /// called by update_div_neighbors and by colvarbias_abf::adiabatic_reweighting_update_gradient_pmf
-  void update_weighted_div_local(const std::vector<int> &ix);
-  void update_div_local(const std::vector<int> &ix0);
-
-  /// \brief Set matrix containing divergence and boundary conditions
-  /// based on complete gradient grid
-  void set_div();
-  void set_weighted_div();
-
-
-  /// \brief Add constant to potential so that its minimum value is zero
-  /// Useful e.g. for output
-  inline void set_zero_minimum() {
-    add_constant(-1.0 * minimum_value());
-  }
-
-  /// \brief Flag requesting the use of a smoothed version of the gradient (default: false)
-  bool b_smoothed;
-
-  /// \brief Initialize computation_nx based on nx and periodic boundaries
-  inline int init_computation_nx_nt() {
-    computation_nx.resize(nd);
-    computation_nt = 1;
-    computation_nxc.resize(nd);
-    for (size_t i = 0; i < nd; i++) {
-      if (periodic[i]) {
-        computation_nx[i] = nx[i];
-      } else {
-        if (weighted)
-          computation_nx[i] = nx[i] - 1;  // One less point for non-periodic dimensions
-        else
-          computation_nx[i] = nx[i] + 1;
-      }
-      computation_nt*=computation_nx[i];
-      computation_nxc[i] = computation_nt;
+class colvargrid_integrate : public colvar_grid_scalar {
+public:
+    colvargrid_integrate() {
+    };
+
+    virtual ~colvargrid_integrate() {
+    }
+
+
+    /// Constructor from a vector of colvars + gradient grid
+    colvargrid_integrate(std::vector<colvar *> &colvars,
+                         std::shared_ptr<colvar_grid_gradient> gradients);
+
+    /// Constructor from a gradient grid (for processing grid files without a Colvars config)
+    colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false);
+
+    /// \brief Calculate potential from divergence (in 2D); return number of steps
+    int integrate(const int itmax, const cvm::real &tol, cvm::real &err, bool verbose = true);
+
+    /// \brief Update matrix containing divergence and boundary conditions
+    /// based on new gradient point value, in neighboring bins
+    void update_div_neighbors(const std::vector<int> &ix);
+
+    /// \brief Update matrix containing divergence and boundary conditions
+    /// called by update_div_neighbors and by colvarbias_abf::adiabatic_reweighting_update_gradient_pmf
+    void update_weighted_div_local(const std::vector<int> &ix);
+
+    void update_div_local(const std::vector<int> &ix0);
+
+    /// \brief Set matrix containing divergence and boundary conditions
+    /// based on complete gradient grid
+    void set_div();
+
+    void set_weighted_div();
+
+
+    /// \brief Add constant to potential so that its minimum value is zero
+    /// Useful e.g. for output
+    inline void set_zero_minimum() {
+        add_constant(-1.0 * minimum_value());
     }
-  #ifdef _OPENMP
-      m_num_threads = cvm::proxy->smp_num_threads();
-  #else
-      if (m_num_threads > 1) {
-        return cvm::error("Multi-threading requested in weighted integrator, which is not supported by this build.\n");
-      }
-  #endif
-    std::cout << m_num_threads << " : nb threads" << std::endl;
-    return 0;
-  }
-
-  // \brief Computes all the relative positions of objects necessary to calculate the laplacian at a specific point
-  void prepare_laplacian_necessary_stencils();
-  // \brief For testing purposes only: print the different stencils computed in prepare_laplacian_calculation.
-  void print_laplacian_preparations();
-
-  // \brief Computes all the relative positions to calculate the divergence at a specific point
-  void prepare_divergence_necessary_stencils();
-
-  void prepare_calculations();
-  // TODO: put back in private after testing
-  colvar_grid_scalar *computation_grid = new colvar_grid_scalar();
-  template<bool initialize_div_supplement>  void laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
-
-  /// Array holding divergence + boundary terms (modified Neumann) if not periodic
-  std::vector<cvm::real> div_border_supplement;
-  std::vector<cvm::real> laplacian_matrix_test;
-
-  protected:
-
-
-  std::vector<int> computation_nx;
-  std::vector<int> computation_nxc;
-
-  size_t computation_nt;
-  bool weighted = false;
-  bool need_to_extrapolate_weighted_solution = false;
-  // Reference to gradient grid
-  std::shared_ptr<colvar_grid_gradient> gradients;
-
-
-  // Scalar grid containing interpolated weights, same mesh as FES and Laplacian
-  // Stored as a flat vector like the divergence
-  std::vector<cvm::real> weights;
-  std::vector<cvm::real> regularized_weights;
-  std::vector<cvm::real> laplacian_coefficients;
-  std::vector<size_t> sorted_counts;
-
-  // TODO: Add that as constructor arguments
-  size_t sum_count;
-  // max and min count to regularize F
-  size_t max_count_F = 1;
-  size_t min_count_F = 0;
-  // max and min count to regularize the weights
-  float lambda_max = 0.5;
-  float lambda_min = 0.1;
-  size_t upper_threshold_count = 1;
-  size_t lower_threshold_count = 1;
-  size_t m_num_threads = 1;
-  // Get G at a specific point where G is the gradient F if there is enough observation else it's F multiplied by a coefficient < 1
-  void get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix);
-  // Get weight regularized by a lower and upper threshold and a ramp in between
-  cvm::real get_regularized_weight(std::vector<int> &ix);
-
-  // positions of the points in the stencil relative to the stencil center
-  std::vector<std::vector<int>> laplacian_stencil;
-  // positions of the weights relative to each stencil point to take into account in the weighted laplacian
-  std::vector<std::vector<std::vector<int>>> weight_stencil;
-  // Coefficient of each point in the stencil
-  std::vector<cvm::real> weight_counts;
-  // for each point in the stencil tells if it is also included in the classical laplacian stencil and what is its
-  // coefficient
-  std::vector<cvm::real> neighbor_in_classic_laplacian_stencil;
-  // relative coordinates (in the data grid) of the points to take into account in the divergence calculation
-  std::vector<std::vector<int>> surrounding_points_relative_positions;
-//   std::vector<cvm::real> inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning
+
+    /// \brief Flag requesting the use of a smoothed version of the gradient (default: false)
+    bool b_smoothed;
+
+    // \brief For testing purposes only: print the different stencils computed in prepare_laplacian_calculation.
+    void print_laplacian_preparations();
+
+    // \brief Computes all the relative positions of objects necessary to calculate the laplacian at a specific point
+    void prepare_laplacian_necessary_stencils();
+
+    // \brief Computes all the relative positions to calculate the divergence at a specific point
+    void prepare_divergence_necessary_stencils();
+
+    void prepare_calculations();
+
+    /// Array holding divergence + boundary terms (modified Neumann) if not periodic
+    std::vector<cvm::real> laplacian_matrix_test;
+
+
+
+protected:
+    colvar_grid_scalar *computation_grid = new colvar_grid_scalar();
+    std::vector<cvm::real> div_border_supplement;
+
+    std::vector<int> computation_nx;
+    std::vector<int> computation_nxc;
+
+    size_t computation_nt;
+    bool weighted = false;
+    bool need_to_extrapolate_weighted_solution = false;
+    // Reference to gradient grid
+    std::shared_ptr<colvar_grid_gradient> gradients;
+    std::vector<cvm::real> divergence;
+
+
+    // Scalar grid containing interpolated weights, same mesh as FES and Laplacian
+    // Stored as a flat vector like the divergence
+    std::vector<cvm::real> weights;
+    std::vector<cvm::real> regularized_weights;
+    std::vector<cvm::real> laplacian_coefficients;
+    std::vector<size_t> sorted_counts;
+
+    // TODO: Add that as constructor arguments
+    size_t sum_count;
+    // max and min count to regularize F
+    size_t max_count_F = 1;
+    size_t min_count_F = 0;
+    // max and min count to regularize the weights
+    float lambda_max = 0.3;
+    float lambda_min = 0.3;
+    size_t upper_threshold_count = 1;
+    size_t lower_threshold_count = 1;
+    size_t m_num_threads = 1;
+
+    // Get G at a specific point where G is the gradient F if there is enough observation else it's F multiplied by a coefficient < 1
+    void get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix);
+
+    // Get weight regularized by a lower and upper threshold and a ramp in between
+    cvm::real get_regularized_weight(std::vector<int> &ix);
+
+    // positions of the points in the stencil relative to the stencil center
+    std::vector<std::vector<int> > laplacian_stencil;
+    // positions of the weights relative to each stencil point to take into account in the weighted laplacian
+    std::vector<std::vector<std::vector<int> > > weight_stencil;
+    // Coefficient of each point in the stencil
+    std::vector<cvm::real> weight_counts;
+    // for each point in the stencil tells if it is also included in the classical laplacian stencil and what is its
+    // coefficient
+    std::vector<cvm::real> neighbor_in_classic_laplacian_stencil;
+    // relative coordinates (in the data grid) of the points to take into account in the divergence calculation
+    std::vector<std::vector<int> > surrounding_points_relative_positions;
+    //   std::vector<cvm::real> inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning
 
   /// Obtain the gradient vector at given location ix, if available
   /// or zero if it is on the edge of the gradient grid
   /// ix gets wrapped in PBC
   /// Returns the sample count in given bin if available, or 1 for all
-  // TODO unify both implementations
-  size_t get_grad(cvm::real * g,             std::vector<int> &ix);
   size_t get_grad(std::vector<cvm::real> &g, std::vector<int> &ix);
 
-  /// \brief Solve linear system based on CG, valid for symmetric matrices only
-  /// atimes : left multiplication by LHS symmetric matrix
-  /// b : RHS of equation
-  /// x : initial guess for the solution; output is solution
-  /// tol : convergence criterion
-  /// itmax : max number of iterations
-  /// iter (out) : final iteration
-  /// err (out) : final error value
-  void nr_linbcg_sym(const bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
-                     const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
-
-  /// l2 norm of a vector
-  cvm::real l2norm(const std::vector<cvm::real> &x);
-
-  /// @brief Multiplication by sparse matrix representing Lagrangian (or its transpose)
-  /// @param x scalar field, discretized on grid, flattened
-  /// @param r (out) discrete Laplacian of x
-  void laplacian(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
-
-  /// Compute gradient of whole potential grid by finite difference
-  // void compute_grad(const std::vector<cvm::real> &A, std::vector<cvm::real> &G);
-
-
-//   /// Inversion of preconditioner matrix
-//   void asolve(const std::vector<cvm::real> &b, std::vector<cvm::real> &x);
-  std::string convert_base_three(int n);
-  std::string convert_base_two(int n, size_t length);
-  std::vector<std::vector<int>>  update_weight_relative_positions(std::vector<std::vector<int>> &weights_relative_positions, std::vector<int> direction);
-  std::vector<cvm::real> compute_averaged_border_normal_gradients(std::vector<int> virtual_point_coordinates);
-  // Calculatse the sum of the weights for a given point of the stencil
-  cvm::real calculate_weight_sum(std::vector<int> stencil_point, std::vector<std::vector<int>> directions);
-  bool is_virtual_point(std::vector<int> coordinate);
-
-
-  template<typename T>
-  typename std::vector<T>::iterator insert_into_sorted_list(std::vector<T>& sortedList, const T& value);
-  inline void reverse(std::string::iterator, std::string::iterator);
-
-  void extrapolate_potential();
-  void extrapolate_data();
+    /// \brief Solve linear system based on CG, valid for symmetric matrices only
+    /// atimes : left multiplication by LHS symmetric matrix
+    /// b : RHS of equation
+    /// x : initial guess for the solution; output is solution
+    /// tol : convergence criterion
+    /// itmax : max number of iterations
+    /// iter (out) : final iteration
+    /// err (out) : final error value
+    void nr_linbcg_sym(const bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
+                       const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
+
+    void optimize_adam(bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
+                       const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
+
+    /// l2 norm of a vector
+    cvm::real l2norm(const std::vector<cvm::real> &x);
+
+    /// @brief Multiplication by sparse matrix representing Lagrangian (or its transpose)
+    /// @param x scalar field, discretized on grid, flattened
+    /// @param r (out) discrete Laplacian of x
+    void laplacian(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
+
+    template<bool initialize_div_supplement>
+    void laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
+
+    template<bool initialize_div_supplement>
+    void compute_laplacian_weighted_result_precomputed(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, size_t grid_address);
+
+    template<bool initialize_div_supplement>
+    void compute_laplacian_weighted_result(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, std::vector<int> ix);
+    /// Compute gradient of whole potential grid by finite difference
+    // void compute_grad(const std::vector<cvm::real> &A, std::vector<cvm::real> &G);
+
+
+    //   /// Inversion of preconditioner matrix
+    //   void asolve(const std::vector<cvm::real> &b, std::vector<cvm::real> &x);
+    std::string convert_base_three(int n);
+
+    std::string convert_base_two(int n, size_t length);
+
+    std::vector<std::vector<int> > update_weight_relative_positions(
+        std::vector<std::vector<int> > &weights_relative_positions, std::vector<int> direction);
+
+    std::vector<cvm::real> compute_averaged_border_normal_gradient(std::vector<int> virtual_point_coordinates);
+    std::vector<cvm::real> compute_averaged_border_normal_gradient_classic(const std::vector<int> & ix0);
+
+    // Calculatse the sum of the weights for a given point of the stencil
+    cvm::real calculate_weight_sum(std::vector<int> stencil_point, std::vector<std::vector<int> > directions);
+
+    bool is_virtual_point(std::vector<int> coordinate);
+
+
+    template<typename T>
+    typename std::vector<T>::iterator insert_into_sorted_list(std::vector<T> &sortedList, const T &value);
+
+    inline void reverse(std::string::iterator, std::string::iterator);
+
+    void extrapolate_potential();
+    void extrapolate_potential_unweighted();
+
+    /// \brief From the cells with estimate of the gradient of the free energy propagates the information through
+    /// interpolation to other cells where data is lacking
+    void extrapolate_data();
+
+    /// \brief Initialize computation_nx based on nx and periodic boundaries
+    inline int init_computation_nx_nt() {
+        computation_nx.resize(nd);
+        computation_nt = 1;
+        computation_nxc.resize(nd);
+        for (size_t i = 0; i < nd; i++) {
+            if (periodic[i]) {
+                computation_nx[i] = nx[i];
+            } else {
+                computation_nx[i] = nx[i] - 1; // One less point for non-periodic dimensions
+            }
+            computation_nt *= computation_nx[i];
+            computation_nxc[i] = computation_nt;
+        }
+#ifdef _OPENMP
+        m_num_threads = cvm::proxy->smp_num_threads();
+#else
+        if (m_num_threads > 1) {
+            return cvm::error(
+                "Multi-threading requested in weighted integrator, which is not supported by this build.\n");
+        }
+#endif
+        std::cout << m_num_threads << " : nb threads" << std::endl;
+        return 0;
+    }
 };
 #endif

From 0acb376d26c4e5da798c1048dc7a2783ce906d7d Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 9 Oct 2025 18:41:55 +0200
Subject: [PATCH 009/160] fix segmentation error in div calculation when
 handling periodic boundary condition and implement choice between on the fly
 laplacian computation or precompute coefficients

---
 colvartools/poisson_integrator.cpp |   2 +-
 src/colvargrid_integrate.cpp       | 405 ++++++++++++-----------------
 src/colvargrid_integrate.h         |  13 +-
 3 files changed, 181 insertions(+), 239 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index b2d3974ec..6d50cc9d6 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -21,7 +21,7 @@ void saveVectorToCSV(const std::vector<cvm::real> &vec, const std::string &filen
 }
 
 int main(int argc, char *argv[]) {
-    bool weighted = true;
+    bool weighted = false;
     bool save_divergence = false; // For testing: need to uncomment lines and put divergence back in public
     int itmax = 1000;
     cvm::real err;
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 408439a3f..ccfead841 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -72,11 +72,12 @@ colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient>
         prepare_divergence_necessary_stencils();
         prepare_laplacian_necessary_stencils();
     }
-    need_to_extrapolate_weighted_solution = false;
+    need_to_extrapolate_solution = false;
     for (size_t i = 0; i < nd; i++) {
-        if (!periodic[i]) need_to_extrapolate_weighted_solution = true;
+        if (!periodic[i])
+            need_to_extrapolate_solution = true;
     }
-    if (!need_to_extrapolate_weighted_solution) {
+    if (!need_to_extrapolate_solution) {
         computation_grid = this;
     } else {
         computation_grid->periodic = periodic;
@@ -149,7 +150,7 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
             nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
         if (verbose)
             cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
-        if (need_to_extrapolate_weighted_solution) {
+        if (need_to_extrapolate_solution) {
             std::cout << "extrapolating potential" << std::endl;
             // this->data.resize(nt);
             // if (weighted)
@@ -229,7 +230,6 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
 void colvargrid_integrate::set_div() {
     if (nd == 1)
         return;
-
     for (std::vector<int> ix = computation_grid->new_index(); computation_grid -> index_ok(ix); computation_grid -> incr(ix)) {
         update_div_local(ix);
     }
@@ -294,15 +294,23 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0) {
 
 
         get_grad(g00, ix);
-        ix[0] = ix0[0] + 1;
 
+        ix[0] = ix0[0] + 1;
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g10, ix);
-        ix[1] = ix0[1] + 1;
 
+
+        ix[0] = ix0[0] + 1;
+        ix[1] = ix0[1] + 1;
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g11, ix);
-        ix[0] = ix0[0];
 
+
+        ix[0] = ix0[0];
+        ix[1] = ix0[1] + 1;
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g01, ix);
+
         ix = ix0;
 
         divergence[linear_index] = ((g10[0] - g00[0] + g11[0] - g01[0]) / widths[0]
@@ -320,46 +328,45 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0) {
         }
         divergence[linear_index] += supplement;
         divergence[linear_index] *= supplement_coefficient;
+
     } else if (nd == 3) {
         // 8 gradient vectors, each of size 3
         std::vector<cvm::real> g000(3, 0.0), g001(3, 0.0), g010(3, 0.0), g011(3, 0.0);
         std::vector<cvm::real> g100(3, 0.0), g101(3, 0.0), g110(3, 0.0), g111(3, 0.0);
 
-        // Start at ix0
-        ix[0] = ix0[0];
-        ix[1] = ix0[1];
-        ix[2] = ix0[2];
 
         // Fill the 8 corners, shifting with +1
         get_grad(g000, ix);            // (0,0,0)
 
         ix[2] = ix0[2] + 1;
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g001, ix);            // (0,0,1)
 
         ix[1] = ix0[1] + 1;
-        ix[2] = ix0[2];
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g011, ix);            // (0,1,1)
 
-        ix[2] = ix0[2] - 1 + 1; // or reset properly
         ix[2] = ix0[2];
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g010, ix);            // (0,1,0)
 
         ix[0] = ix0[0] + 1;
         ix[1] = ix0[1];
         ix[2] = ix0[2];
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g100, ix);            // (1,0,0)
 
         ix[2] = ix0[2] + 1;
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g101, ix);            // (1,0,1)
 
         ix[1] = ix0[1] + 1;
-        ix[2] = ix0[2];
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g111, ix);            // (1,1,1)
 
-        ix[2] = ix0[2] - 1 + 1; // ensure reset
         ix[2] = ix0[2];
+        computation_grid->wrap_detect_edge(ix);
         get_grad(g110, ix);            // (1,1,0)
-        ix = ix0;
         divergence[linear_index] =
         ((g100[0] - g000[0] + g101[0] - g001[0] + g110[0] - g010[0] + g111[0] - g011[0]) / widths[0]
          + (g010[1] - g000[1] + g011[1] - g001[1] + g110[1] - g100[1] + g111[1] - g101[1]) / widths[1]
@@ -367,6 +374,8 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0) {
         ) * 0.25;
         cvm::real supplement = 0;
         cvm::real supplement_coefficient = 1;
+
+        ix = ix0;
         if ((ix0[0] == 0 || ix0[0] == computation_nx[0] - 1) && !periodic[0]) {
             cvm::real coefficient = (ix[0] == 0) ? 1.0 : -1.0;
             supplement_coefficient *= 0.5;
@@ -850,27 +859,7 @@ void colvargrid_integrate::asolve(const std::vector<cvm::real> &b, std::vector<c
 }*/
 
 template<bool initialize_div_supplement>
-void colvargrid_integrate::compute_laplacian_weighted_result_precomputed(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA, size_t grid_address) {
-
-}
-/// Multiplication by sparse matrix representing Laplacian
-/// NOTE: Laplacian must be symmetric for solving with CG
-template<bool initialize_div_supplement>
-void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA) {
-    if (initialize_div_supplement) {
-        div_border_supplement.resize(divergence.size());
-    }
-    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix); computation_grid->
-         incr(ix)) {
-        LA[computation_grid->address(ix)] = 0;
-        if (initialize_div_supplement)
-            div_border_supplement[computation_grid->address(ix)] = 0;
-    }
-    // for testing, uncomment lines involving laplacian_matrix_test
-    // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
-    if (m_num_threads == 1) {
-
-        for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
+void colvargrid_integrate::linewise_laplacian_weighted_precomputed(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA, size_t grid_address) {
             std::vector<int> neighbor_coordinate(nd);
             std::vector<int> reference_point_coordinates(nd);
             std::vector<cvm::real> averaged_normal_vector(nd);
@@ -903,150 +892,89 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
                     }
                 }
             }
-        }
+}
 
-        // // Without precomputation of the laplacian coefficients
-        // for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
-        //     std::vector<int> neighbor_coordinate(nd);
-        //     std::vector<int> reference_point_coordinates(nd);
-        //     std::vector<cvm::real> averaged_normal_vector(nd);
-        //     std::vector<int> ix(nd);
-        //     computation_grid->index(grid_address, ix);
-        //     cvm::real diagonal_coeff= 0;
-        //     for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
-        //
-        //         std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-        //         for (size_t dim = 0; dim < nd; dim++) {
-        //             neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
-        //         }
-        //
-        //         cvm::real coefficient = 0;
-        //
-        //         for (std::vector<int> direction: weight_stencil[i]) {
-        //             std::vector<int> weight_coordinate = ix;
-        //             // Initialize with stencil_point instead of size
-        //             for (size_t n = 0; n < nd && n < direction.size(); n++) {
-        //                 weight_coordinate[n] += direction[n];
-        //             }
-        //             gradients->wrap_detect_edge(weight_coordinate);
-        //             coefficient += regularized_weights[gradients->address(weight_coordinate)];
-        //         }
-        //         coefficient *= weight_counts[i];
-        //         diagonal_coeff += coefficient;
-        //         bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
-        //         if (!is_ghost_point) {
-        //             LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
-        //             // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
-        //         } else {
-        //             computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
-        //             LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
-        //             // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
-        //
-        //             if (initialize_div_supplement) {
-        //                 cvm::real div_supplement_term = 0;
-        //                 averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
-        //                 for (size_t dim = 0; dim < nd; dim++) {
-        //                     div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
-        //                             widths[dim];
-        //                 }
-        //                 div_border_supplement[grid_address] -= div_supplement_term * coefficient;
-        //             }
-        //         }
-        //     }
-        //     LA[grid_address] += -diagonal_coeff * A[grid_address];
-        // }
+template<bool initialize_div_supplement>
+void colvargrid_integrate::linewise_laplacian_weighted_otf(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA, size_t grid_address) {
+    std::vector<int> neighbor_coordinate(nd);
+        std::vector<int> reference_point_coordinates(nd);
+        std::vector<cvm::real> averaged_normal_vector(nd);
+        std::vector<int> ix(nd);
+        computation_grid->index(grid_address, ix);
+        cvm::real diagonal_coeff= 0;
+        for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
 
+            std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+            for (size_t dim = 0; dim < nd; dim++) {
+                neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+            }
 
-    } else {
-#ifdef _OPENMP
-#pragma omp parallel for // schedule(static, 128)
+            cvm::real coefficient = 0;
 
-        for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
-            std::vector<int> neighbor_coordinate(nd);
-            std::vector<int> reference_point_coordinates(nd);
-            std::vector<cvm::real> averaged_normal_vector(nd);
-            cvm::real multiplicity = laplacian_stencil.size();
-            std::vector<int> ix(nd);
-            computation_grid->index(grid_address, ix);
-            for (size_t i = 0; i < laplacian_stencil.size(); i++) {
-                std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-                for (size_t dim = 0; dim < nd; dim++) {
-                    neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+            for (std::vector<int> direction: weight_stencil[i]) {
+                std::vector<int> weight_coordinate = ix;
+                // Initialize with stencil_point instead of size
+                for (size_t n = 0; n < nd && n < direction.size(); n++) {
+                    weight_coordinate[n] += direction[n];
                 }
-                bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
-                cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
-
-                if (!is_ghost_point) {
-                    LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
-                    // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
-                } else {
-                    computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
-                    LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
-                    // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
-
-                    if (initialize_div_supplement) {
-                        cvm::real div_supplement_term = 0;
-                        averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
-                        for (size_t dim = 0; dim < nd; dim++) {
-                            div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
-                                    widths[
-                                        dim];
-                        }
-                        div_border_supplement[grid_address] -= div_supplement_term * coefficient;
+                gradients->wrap_detect_edge(weight_coordinate);
+                coefficient += regularized_weights[gradients->address(weight_coordinate)];
+            }
+            coefficient *= weight_counts[i];
+            diagonal_coeff += coefficient;
+            bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+            if (!is_ghost_point) {
+                LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
+                // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
+            } else {
+                computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+                LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
+                // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
+
+                if (initialize_div_supplement) {
+                    cvm::real div_supplement_term = 0;
+                    averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
+                    for (size_t dim = 0; dim < nd; dim++) {
+                        div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
+                                widths[dim];
                     }
+                    div_border_supplement[grid_address] -= div_supplement_term * coefficient;
                 }
             }
         }
+        LA[grid_address] += -diagonal_coeff * A[grid_address];
+}
 
-        // // Without precomputation of the laplacian coefficients
-        // for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
-        //     std::vector<int> neighbor_coordinate(nd);
-        //     std::vector<int> reference_point_coordinates(nd);
-        //     std::vector<cvm::real> averaged_normal_vector(nd);
-        //     std::vector<int> ix(nd);
-        //     computation_grid->index(grid_address, ix);
-        //     cvm::real diagonal_coeff= 0;
-        //
-        //     for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
-        //         std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-        //         for (size_t dim = 0; dim < nd; dim++) {
-        //             neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
-        //         }
-        //         cvm::real coefficient = 0;
-        //         for (std::vector<int> direction: weight_stencil[i]) {
-        //             std::vector<int> weight_coordinate = ix;
-        //             // Initialize with stencil_point instead of size
-        //             for (size_t n = 0; n < nd && n < direction.size(); n++) {
-        //                 weight_coordinate[n] += direction[n];
-        //             }
-        //             gradients->wrap_detect_edge(weight_coordinate);
-        //             coefficient += regularized_weights[gradients->address(weight_coordinate)];
-        //         }
-        //         coefficient *= weight_counts[i];
-        //         diagonal_coeff += coefficient;
-        //         bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
-        //         if (!is_ghost_point) {
-        //             LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
-        //             // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
-        //         } else {
-        //             computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
-        //             LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
-        //             // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
-        //
-        //             if (initialize_div_supplement) {
-        //                 cvm::real div_supplement_term = 0;
-        //                 averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
-        //                 for (size_t dim = 0; dim < nd; dim++) {
-        //                     div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
-        //                             widths[dim];
-        //                 }
-        //                 div_border_supplement[grid_address] -= div_supplement_term * coefficient;
-        //             }
-        //         }
-        //     }
-        //     LA[grid_address] += -diagonal_coeff * A[grid_address];
-        // }
+/// Multiplication by sparse matrix representing Laplacian
+/// NOTE: Laplacian must be symmetric for solving with CG
+template<bool initialize_div_supplement>
+void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA) {
+    typedef void (colvargrid_integrate::*func_pointer)(const std::vector<cvm::real> &, std::vector<cvm::real> &, size_t);
+    func_pointer linewise_laplacian_weighted =
+            precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<initialize_div_supplement> :
+    &colvargrid_integrate::linewise_laplacian_weighted_otf<initialize_div_supplement>;
+    if (initialize_div_supplement) {
+        div_border_supplement.resize(divergence.size());
+    }
+    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix); computation_grid->
+         incr(ix)) {
+        LA[computation_grid->address(ix)] = 0;
+        if (initialize_div_supplement)
+            div_border_supplement[computation_grid->address(ix)] = 0;
+    }
+    // for testing, uncomment lines involving laplacian_matrix_test, also in linewise_laplacian_weighted
+    // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
+    if (m_num_threads == 1) {
+        for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
+            (this->*linewise_laplacian_weighted)(A, LA, grid_address);
+        }
+    } else {
+#ifdef _OPENMP
+#pragma omp parallel for // schedule(static, 128)
 
+        for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
+            (this->*linewise_laplacian_weighted)(A, LA, grid_address);
+        }
 #else
         cvm::error("multiple threads required in weighted poisson integration, but this binary is not linked "
             "with a supported threading library.\n");
@@ -1124,74 +1052,83 @@ void colvargrid_integrate::print_laplacian_preparations() {
 }
 
 void colvargrid_integrate::prepare_calculations() {
-    sum_count = 0;
-    std::vector<int> max_position;
-    std::vector<int> min_position;
-    sorted_counts = {};
-
-    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
-        size_t count = gradients->samples->value(ix);
-        if (count > 0) {
-            insert_into_sorted_list<size_t>(sorted_counts, count);
+    if (weighted) {
+        sum_count = 0;
+        std::vector<int> max_position;
+        std::vector<int> min_position;
+        sorted_counts = {};
+
+        for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
+            size_t count = gradients->samples->value(ix);
+            if (count > 0) {
+                insert_into_sorted_list<size_t>(sorted_counts, count);
+            }
         }
-    }
 
-    upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
-    lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
-    sorted_counts.clear();
-    size_t n_points = 0;
-    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
-        size_t count = gradients->samples->value(ix);
-        if (count < lower_threshold_count) {
-            sum_count += lower_threshold_count;
-        } else if (count > upper_threshold_count) {
-            sum_count += upper_threshold_count;
-        } else {
-            sum_count += count;
-        }
-        n_points++;
-    }
-    std::cout << " lower_threshold: " << lower_threshold_count << " upper threshold:" <<
-            upper_threshold_count << std::endl;
-    regularized_weights.resize(gradients->nt);
-    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
-         gradients->incr(ix)) {
-        regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);
-    }
-    laplacian_coefficients.clear();
-    laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size(),0);
-    // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
-    std::vector<int> neighbor_coordinate(nd);
-    std::vector<int> reference_point_coordinates(nd);
-    std::vector<cvm::real> averaged_normal_vector(nd);
-    cvm::real multiplicity = laplacian_stencil.size();
-    // Precalculation of the laplacian coefficient
-    cvm::real diagonal_coeff;
-    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
-         computation_grid->incr(ix)) {
-        diagonal_coeff = 0;
-        for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
-            std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-            for (size_t dim = 0; dim < nd; dim++) {
-                neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+        upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
+        lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
+        sorted_counts.clear();
+        size_t n_points = 0;
+        for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
+            size_t count = gradients->samples->value(ix);
+            if (count < lower_threshold_count) {
+                sum_count += lower_threshold_count;
+            } else if (count > upper_threshold_count) {
+                sum_count += upper_threshold_count;
+            } else {
+                sum_count += count;
             }
-            cvm::real coefficient = 0;
-            //  --> Calling the function makes the code simpler but takes longer to compute
-            // coefficient = calculate_weight_sum(ix,weight_stencil[i]);
-            for (std::vector<int> direction: weight_stencil[i]) {
-                std::vector<int> weight_coordinate = ix;
-                // Initialize with stencil_point instead of size
-                for (size_t n = 0; n < nd && n < direction.size(); n++) {
-                    weight_coordinate[n] += direction[n];
+            n_points++;
+        }
+        std::cout << " lower_threshold: " << lower_threshold_count << " upper threshold:" <<
+                upper_threshold_count << std::endl;
+        regularized_weights.resize(gradients->nt);
+        for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
+             gradients->incr(ix)) {
+            regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);
+             }
+        std::size_t required = (laplacian_stencil.size() + 2) * computation_nt * sizeof(cvm::real);
+        double gigabytes = required / (1024.0 * 1024.0 * 1024.0);
+        precompute = gigabytes < 2;
+        std::string print_precompute = precompute? "" : " not ";
+        std::cout << "Laplacian computation will" << print_precompute <<"be done on the fly, precomputing requires " << gigabytes << "GB of memory" << std::endl;
+        if (precompute) {
+            laplacian_coefficients.clear();
+            laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size(),0);
+            // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
+            std::vector<int> neighbor_coordinate(nd);
+            std::vector<int> reference_point_coordinates(nd);
+            std::vector<cvm::real> averaged_normal_vector(nd);
+            cvm::real multiplicity = laplacian_stencil.size();
+            // Precalculation of the laplacian coefficient
+            cvm::real diagonal_coeff;
+            for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+                 computation_grid->incr(ix)) {
+                diagonal_coeff = 0;
+                for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
+                    std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+                    for (size_t dim = 0; dim < nd; dim++) {
+                        neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+                    }
+                    cvm::real coefficient = 0;
+                    //  --> Calling the function makes the code simpler but takes longer to compute
+                    // coefficient = calculate_weight_sum(ix,weight_stencil[i]);
+                    for (std::vector<int> direction: weight_stencil[i]) {
+                        std::vector<int> weight_coordinate = ix;
+                        // Initialize with stencil_point instead of size
+                        for (size_t n = 0; n < nd && n < direction.size(); n++) {
+                            weight_coordinate[n] += direction[n];
+                        }
+                        gradients->wrap_detect_edge(weight_coordinate);
+                        coefficient += regularized_weights[gradients->address(weight_coordinate)];
+                    }
+                    coefficient *= weight_counts[i];
+                    laplacian_coefficients[computation_grid->address(ix) * multiplicity + i] += coefficient;
+                    diagonal_coeff += coefficient;
                 }
-                gradients->wrap_detect_edge(weight_coordinate);
-                coefficient += regularized_weights[gradients->address(weight_coordinate)];
+                laplacian_coefficients[computation_grid->address(ix) * multiplicity + (2 * nd)] += -diagonal_coeff;
             }
-            coefficient *= weight_counts[i];
-            laplacian_coefficients[computation_grid->address(ix) * multiplicity + i] += coefficient;
-            diagonal_coeff += coefficient;
         }
-        laplacian_coefficients[computation_grid->address(ix) * multiplicity + (2 * nd)] += -diagonal_coeff;
     }
 }
 
@@ -1205,7 +1142,7 @@ cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix) {
     } else {
         regularized_weight = count;
     }
-    return 1; //regularized_weight;
+    return regularized_weight;
 }
 
 void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix) {
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 6fe65a0a7..c3b2a34e6 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -68,6 +68,9 @@ class colvargrid_integrate : public colvar_grid_scalar {
 
 
 protected:
+    bool weighted = false;
+    bool precompute = true;
+
     colvar_grid_scalar *computation_grid = new colvar_grid_scalar();
     std::vector<cvm::real> div_border_supplement;
 
@@ -75,8 +78,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
     std::vector<int> computation_nxc;
 
     size_t computation_nt;
-    bool weighted = false;
-    bool need_to_extrapolate_weighted_solution = false;
+    bool need_to_extrapolate_solution = false;
     // Reference to gradient grid
     std::shared_ptr<colvar_grid_gradient> gradients;
     std::vector<cvm::real> divergence;
@@ -152,10 +154,13 @@ class colvargrid_integrate : public colvar_grid_scalar {
     void laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
 
     template<bool initialize_div_supplement>
-    void compute_laplacian_weighted_result_precomputed(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, size_t grid_address);
+    void linewise_laplacian_weighted_precomputed(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, size_t grid_address);
+
+    template<bool initialize_div_supplement>
+    void linewise_laplacian_weighted_otf(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, size_t grid_address);
 
     template<bool initialize_div_supplement>
-    void compute_laplacian_weighted_result(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, std::vector<int> ix);
+    void linewise_laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, size_t grid_address);
     /// Compute gradient of whole potential grid by finite difference
     // void compute_grad(const std::vector<cvm::real> &A, std::vector<cvm::real> &G);
 

From 45e77d210b176d8908108bd5539e8c7789a96536 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 10 Oct 2025 13:40:59 +0200
Subject: [PATCH 010/160] clean code

---
 colvartools/poisson_integrator.cpp |  6 ++--
 src/colvargrid_integrate.cpp       | 45 ++++++++--------------------
 src/colvargrid_integrate.h         | 48 ++++++++++++++++--------------
 3 files changed, 42 insertions(+), 57 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 6d50cc9d6..0d73d26ca 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -21,7 +21,7 @@ void saveVectorToCSV(const std::vector<cvm::real> &vec, const std::string &filen
 }
 
 int main(int argc, char *argv[]) {
-    bool weighted = false;
+    bool weighted = true;
     bool save_divergence = false; // For testing: need to uncomment lines and put divergence back in public
     int itmax = 1000;
     cvm::real err;
@@ -82,7 +82,9 @@ int main(int argc, char *argv[]) {
 
 
     colvargrid_integrate fes(grad_ptr, weighted);
-    fes.prepare_laplacian_necessary_stencils();
+
+    // ####################### TESTING ##################################
+    // fes.prepare_laplacian_necessary_stencils();
     // fes.print_laplacian_preparations();
     // If want to test by saving div then put div_supplement and divergence in public.
     // if (save_divergence) {
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index ccfead841..97a37f9f0 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -120,6 +120,9 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
             set_weighted_div();
             std::vector<cvm::real> temp = divergence;
             std::vector<cvm::real> temp2(computation_grid->data);
+            linewise_laplacian_weighted =
+            precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<true> :
+    &colvargrid_integrate::linewise_laplacian_weighted_otf<true>;
             laplacian_weighted<true>(divergence, temp2);
             temp.clear();
             temp2.clear();
@@ -277,7 +280,7 @@ void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0) {
     }
 }
 
-size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> &ix) {
+size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> ix) {
     size_t count = gradients->samples->value(ix);
     gradients->vector_value(ix, g);
     return count;
@@ -949,10 +952,7 @@ void colvargrid_integrate::linewise_laplacian_weighted_otf(const std::vector<cvm
 /// NOTE: Laplacian must be symmetric for solving with CG
 template<bool initialize_div_supplement>
 void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA) {
-    typedef void (colvargrid_integrate::*func_pointer)(const std::vector<cvm::real> &, std::vector<cvm::real> &, size_t);
-    func_pointer linewise_laplacian_weighted =
-            precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<initialize_div_supplement> :
-    &colvargrid_integrate::linewise_laplacian_weighted_otf<initialize_div_supplement>;
+
     if (initialize_div_supplement) {
         div_border_supplement.resize(divergence.size());
     }
@@ -1090,7 +1090,7 @@ void colvargrid_integrate::prepare_calculations() {
         std::size_t required = (laplacian_stencil.size() + 2) * computation_nt * sizeof(cvm::real);
         double gigabytes = required / (1024.0 * 1024.0 * 1024.0);
         precompute = gigabytes < 2;
-        std::string print_precompute = precompute? "" : " not ";
+        std::string print_precompute = precompute? " " : " not ";
         std::cout << "Laplacian computation will" << print_precompute <<"be done on the fly, precomputing requires " << gigabytes << "GB of memory" << std::endl;
         if (precompute) {
             laplacian_coefficients.clear();
@@ -1160,29 +1160,6 @@ void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vec
     }
 }
 
-inline cvm::real colvargrid_integrate::calculate_weight_sum(std::vector<int> point,
-                                                            std::vector<std::vector<int> > directions)
-/*
-  This function is used to calculate the sum of the weights for a given point of the stencil
-  arguments:
-    point: Point at which we're calculating the weighted laplacian
-    directions: relative positions of the weights
-  return:
-    the sum of the weights
-*/
-{
-    cvm::real weight_sum = 0;
-    for (std::vector<int> direction: directions) {
-        std::vector<int> weight_coordinate = point; // Initialize with stencil_point instead of size
-        for (size_t i = 0; i < nd && i < direction.size(); i++) {
-            weight_coordinate[i] += direction[i];
-        }
-        gradients->wrap_detect_edge(weight_coordinate);
-        weight_sum += regularized_weights[gradients->address(weight_coordinate)];
-    }
-    return weight_sum;
-}
-
 std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradient(
     std::vector<int> virtual_point_coordinates) {
     // bool test = virtual_point_coordinates[0] == 129 && virtual_point_coordinates[1] == 69;
@@ -1316,7 +1293,9 @@ void colvargrid_integrate::nr_linbcg_sym(const bool weighted, const std::vector<
                                                        std::vector<double> &);
     func_pointer atimes =
             weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
-
+    linewise_laplacian_weighted =
+            precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<false> :
+    &colvargrid_integrate::linewise_laplacian_weighted_otf<false>;
     iter = 0;
     (this->*atimes)(x, r);
     for (j = 0; j < int(computation_nt); j++) {
@@ -1375,7 +1354,9 @@ void colvargrid_integrate::optimize_adam(bool weighted, const std::vector<cvm::r
                                                        std::vector<double> &);
     func_pointer atimes =
             weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
-
+    linewise_laplacian_weighted =
+            precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<false> :
+    &colvargrid_integrate::linewise_laplacian_weighted_otf<false>;
     std::vector<cvm::real> m(computation_nt, 0.0); // First moment vector
     std::vector<cvm::real> v(computation_nt, 0.0); // Second moment vector
     std::vector<cvm::real> v_hat_sqrt_eps(computation_nt);
@@ -1478,7 +1459,7 @@ void colvargrid_integrate::extrapolate_potential() {
         data[address(ix)] = potential_value;
     }
 };
-// TODO: in reality, we don't actually need to do that we can just use normal extrapolate, though it's not coherent
+// In reality, we don't actually need to do that we can just use normal extrapolate, though it's not coherent
 void colvargrid_integrate::extrapolate_potential_unweighted() {
     for (std::vector<int> ix = new_index(); index_ok(ix);
          incr(ix)) {
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index c3b2a34e6..fd2d1fa14 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -65,8 +65,6 @@ class colvargrid_integrate : public colvar_grid_scalar {
     /// Array holding divergence + boundary terms (modified Neumann) if not periodic
     std::vector<cvm::real> laplacian_matrix_test;
 
-
-
 protected:
     bool weighted = false;
     bool precompute = true;
@@ -91,7 +89,6 @@ class colvargrid_integrate : public colvar_grid_scalar {
     std::vector<cvm::real> laplacian_coefficients;
     std::vector<size_t> sorted_counts;
 
-    // TODO: Add that as constructor arguments
     size_t sum_count;
     // max and min count to regularize F
     size_t max_count_F = 1;
@@ -122,11 +119,10 @@ class colvargrid_integrate : public colvar_grid_scalar {
     std::vector<std::vector<int> > surrounding_points_relative_positions;
     //   std::vector<cvm::real> inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning
 
-  /// Obtain the gradient vector at given location ix, if available
-  /// or zero if it is on the edge of the gradient grid
-  /// ix gets wrapped in PBC
-  /// Returns the sample count in given bin if available, or 1 for all
-  size_t get_grad(std::vector<cvm::real> &g, std::vector<int> &ix);
+    /// Obtain the gradient vector at given location ix, if available
+    /// ix needs to be wrapped beforehand in PBC, if necessary
+    /// Returns the sample count in given bin if available.
+    size_t get_grad(std::vector<cvm::real> &g, std::vector<int> ix);
 
     /// \brief Solve linear system based on CG, valid for symmetric matrices only
     /// atimes : left multiplication by LHS symmetric matrix
@@ -153,42 +149,48 @@ class colvargrid_integrate : public colvar_grid_scalar {
     template<bool initialize_div_supplement>
     void laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
 
+    /// Computes the line result of the weighted laplacian matrix multiplied by x and stores it in the appropriate line
+    /// in r. Uses the coefficients that must be precomputed.
     template<bool initialize_div_supplement>
-    void linewise_laplacian_weighted_precomputed(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, size_t grid_address);
-
-    template<bool initialize_div_supplement>
-    void linewise_laplacian_weighted_otf(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, size_t grid_address);
-
+    void linewise_laplacian_weighted_precomputed(const std::vector<cvm::real> &x, std::vector<cvm::real> &r,
+                                                 size_t grid_address);
+    /// Computes the line result of the weighted laplacian matrix multiplied by x and stores it in the appropriate line
+    /// in r. Calculates laplacian coefficients on the fly.
     template<bool initialize_div_supplement>
-    void linewise_laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r, size_t grid_address);
+    void linewise_laplacian_weighted_otf(const std::vector<cvm::real> &x, std::vector<cvm::real> &r,
+                                         size_t grid_address);
+    typedef void (colvargrid_integrate::*func_pointer)(const std::vector<cvm::real> &, std::vector<cvm::real> &, size_t);
+    func_pointer linewise_laplacian_weighted;
     /// Compute gradient of whole potential grid by finite difference
     // void compute_grad(const std::vector<cvm::real> &A, std::vector<cvm::real> &G);
 
 
     //   /// Inversion of preconditioner matrix
     //   void asolve(const std::vector<cvm::real> &b, std::vector<cvm::real> &x);
+
+    /// Converts a number in base 3.
     std::string convert_base_three(int n);
 
     std::string convert_base_two(int n, size_t length);
 
-    std::vector<std::vector<int> > update_weight_relative_positions(
-        std::vector<std::vector<int> > &weights_relative_positions, std::vector<int> direction);
-
+    /// Computes the normal border gradient for ghost points calculations in the weighted scheme.
     std::vector<cvm::real> compute_averaged_border_normal_gradient(std::vector<int> virtual_point_coordinates);
-    std::vector<cvm::real> compute_averaged_border_normal_gradient_classic(const std::vector<int> & ix0);
-
-    // Calculatse the sum of the weights for a given point of the stencil
-    cvm::real calculate_weight_sum(std::vector<int> stencil_point, std::vector<std::vector<int> > directions);
-
-    bool is_virtual_point(std::vector<int> coordinate);
 
+    /// Computes the normal border gradient for ghost points calculations in the unweighted scheme, i.e. like Long Chen.
+    std::vector<cvm::real> compute_averaged_border_normal_gradient_classic(const std::vector<int> &ix0);
 
     template<typename T>
     typename std::vector<T>::iterator insert_into_sorted_list(std::vector<T> &sortedList, const T &value);
 
     inline void reverse(std::string::iterator, std::string::iterator);
 
+    /// From the smaller resolution grid, use order 1taylor expansion to find the value on a grid with 2 more cell in each
+    /// dimension. This means, we assigned the ghost points values which are the ones we assigned during the laplacian
+    /// calculation.
     void extrapolate_potential();
+
+    // Same as extrapolate potential, but we assign the values we assumed in the unweighted laplacian scheme. For corner
+    // points also use order 1 Taylor expansion.
     void extrapolate_potential_unweighted();
 
     /// \brief From the cells with estimate of the gradient of the free energy propagates the information through

From 4c1ecfdebe429e9dbb005b74ea6a133f62597a08 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 10 Oct 2025 15:26:10 +0200
Subject: [PATCH 011/160] use optimal parameter

---
 src/colvargrid_integrate.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index fd2d1fa14..cdb374db9 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -94,8 +94,8 @@ class colvargrid_integrate : public colvar_grid_scalar {
     size_t max_count_F = 1;
     size_t min_count_F = 0;
     // max and min count to regularize the weights
-    float lambda_max = 0.3;
-    float lambda_min = 0.3;
+    float lambda_max = 0.5;
+    float lambda_min = 0.1;
     size_t upper_threshold_count = 1;
     size_t lower_threshold_count = 1;
     size_t m_num_threads = 1;

From 8dc0af2b0a9a3ff07f7739eba142e0518b9a2915 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Thu, 23 Oct 2025 17:08:41 +0200
Subject: [PATCH 012/160] Don't include omp header

---
 src/colvargrid_integrate.cpp | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 97a37f9f0..144df865e 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1,7 +1,6 @@
 #include "colvargrid_integrate.h"
 #include <iostream>
 #include <iomanip>
-#include <omp.h>
 
 
 // Helper function to print vector<int>
@@ -1090,8 +1089,8 @@ void colvargrid_integrate::prepare_calculations() {
         std::size_t required = (laplacian_stencil.size() + 2) * computation_nt * sizeof(cvm::real);
         double gigabytes = required / (1024.0 * 1024.0 * 1024.0);
         precompute = gigabytes < 2;
-        std::string print_precompute = precompute? " " : " not ";
-        std::cout << "Laplacian computation will" << print_precompute <<"be done on the fly, precomputing requires " << gigabytes << "GB of memory" << std::endl;
+        std::string print_precompute = precompute? "precomputed; precomputing will use " : "computed on the fly, as precomputing would use ";
+        std::cout << "Laplacian computation will be " << print_precompute << gigabytes << " GB of memory" << std::endl;
         if (precompute) {
             laplacian_coefficients.clear();
             laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size(),0);

From ba06021ff7b719dac0909576dbe7252ac129ca92 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 27 Oct 2025 16:16:39 +0100
Subject: [PATCH 013/160] delete unused code

---
 src/colvargrid_integrate.cpp | 13 -------------
 1 file changed, 13 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 144df865e..895b2e873 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1052,7 +1052,6 @@ void colvargrid_integrate::print_laplacian_preparations() {
 
 void colvargrid_integrate::prepare_calculations() {
     if (weighted) {
-        sum_count = 0;
         std::vector<int> max_position;
         std::vector<int> min_position;
         sorted_counts = {};
@@ -1067,18 +1066,6 @@ void colvargrid_integrate::prepare_calculations() {
         upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
         lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
         sorted_counts.clear();
-        size_t n_points = 0;
-        for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
-            size_t count = gradients->samples->value(ix);
-            if (count < lower_threshold_count) {
-                sum_count += lower_threshold_count;
-            } else if (count > upper_threshold_count) {
-                sum_count += upper_threshold_count;
-            } else {
-                sum_count += count;
-            }
-            n_points++;
-        }
         std::cout << " lower_threshold: " << lower_threshold_count << " upper threshold:" <<
                 upper_threshold_count << std::endl;
         regularized_weights.resize(gradients->nt);

From 46bfbebda6a81914d4abeba4c532163611ac5262 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 27 Oct 2025 17:13:58 +0100
Subject: [PATCH 014/160] parallel for loop over signed int and force
 thresholds as floats

---
 src/colvargrid_integrate.cpp | 4 ++--
 src/colvargrid_integrate.h   | 4 ++--
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 895b2e873..68bd5003f 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -971,8 +971,8 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
 #ifdef _OPENMP
 #pragma omp parallel for // schedule(static, 128)
 
-        for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
-            (this->*linewise_laplacian_weighted)(A, LA, grid_address);
+        for (int grid_address_int = 0; grid_address_int < computation_grid->nt; grid_address_int++) {
+            (this->*linewise_laplacian_weighted)(A, LA, static_cast<size_t>(grid_address_int));
         }
 #else
         cvm::error("multiple threads required in weighted poisson integration, but this binary is not linked "
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index cdb374db9..fbe1bf5f2 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -94,8 +94,8 @@ class colvargrid_integrate : public colvar_grid_scalar {
     size_t max_count_F = 1;
     size_t min_count_F = 0;
     // max and min count to regularize the weights
-    float lambda_max = 0.5;
-    float lambda_min = 0.1;
+    float lambda_max = 0.5f;
+    float lambda_min = 0.1f;
     size_t upper_threshold_count = 1;
     size_t lower_threshold_count = 1;
     size_t m_num_threads = 1;

From 41b7bbeaecca8c75ea9b3abc5099c31a870f0979 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 27 Oct 2025 17:25:38 +0100
Subject: [PATCH 015/160] fix type incoherence

---
 src/colvargrid_integrate.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 68bd5003f..b389af69d 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -968,10 +968,12 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
             (this->*linewise_laplacian_weighted)(A, LA, grid_address);
         }
     } else {
+        int computation_nt_int = static_cast<int>(computation_grid->nt);
+
 #ifdef _OPENMP
 #pragma omp parallel for // schedule(static, 128)
 
-        for (int grid_address_int = 0; grid_address_int < computation_grid->nt; grid_address_int++) {
+        for (int grid_address_int = 0; grid_address_int < computation_nt_int; grid_address_int++) {
             (this->*linewise_laplacian_weighted)(A, LA, static_cast<size_t>(grid_address_int));
         }
 #else

From 55535f9ca2e35846d664e964e2805de5b4707ecd Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 27 Oct 2025 17:31:26 +0100
Subject: [PATCH 016/160] remove excess variable

---
 src/colvargrid_integrate.cpp | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index b389af69d..0c8cd55b6 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -968,12 +968,10 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, s
             (this->*linewise_laplacian_weighted)(A, LA, grid_address);
         }
     } else {
-        int computation_nt_int = static_cast<int>(computation_grid->nt);
-
 #ifdef _OPENMP
 #pragma omp parallel for // schedule(static, 128)
 
-        for (int grid_address_int = 0; grid_address_int < computation_nt_int; grid_address_int++) {
+        for (int grid_address_int = 0; grid_address_int < static_cast<int>(computation_grid->nt); grid_address_int++) {
             (this->*linewise_laplacian_weighted)(A, LA, static_cast<size_t>(grid_address_int));
         }
 #else

From 5daf52ddcf6cdf5a3123df8f42d46ef8a3ddc105 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 28 Oct 2025 15:05:16 +0100
Subject: [PATCH 017/160] reformat code as normal

---
 colvartools/poisson_integrator.cpp |   65 +-
 src/colvargrid_integrate.cpp       | 2979 ++++++++++++++--------------
 src/colvargrid_integrate.h         |  392 ++--
 3 files changed, 1777 insertions(+), 1659 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 0d73d26ca..85ff81f34 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -6,27 +6,33 @@
 #include "colvargrid_integrate.h"
 #include "colvarproxy.h"
 
-void saveVectorToCSV(const std::vector<cvm::real> &vec, const std::string &filename) {
+void saveVectorToCSV(const std::vector<cvm::real> &vec, const std::string &filename)
+{
     std::ofstream file(filename);
-    if (!file) {
+    if (!file)
+    {
         std::cerr << "Error opening file\n";
         return;
     }
 
-    for (size_t i = 0; i < vec.size(); ++i) {
+    for (size_t i = 0; i < vec.size(); ++i)
+    {
         file << vec[i];
-        if (i != vec.size() - 1) file << ","; // Separate values with commas
+        if (i != vec.size() - 1)
+            file << ","; // Separate values with commas
     }
     file.close();
 }
 
-int main(int argc, char *argv[]) {
+int main(int argc, char *argv[])
+{
     bool weighted = true;
     bool save_divergence = false; // For testing: need to uncomment lines and put divergence back in public
     int itmax = 1000;
     cvm::real err;
     cvm::real tol = 2e-3;
-    if (argc < 2) {
+    if (argc < 2)
+    {
         std::cerr << "\n\nOne argument needed: gradient multicol file name.\n";
         return 1;
     }
@@ -38,26 +44,36 @@ int main(int argc, char *argv[]) {
     std::shared_ptr<colvar_grid_count> count_ptr;
 
     // Look for matching count file
-    if (argc == 2) {
+    if (argc == 2)
+    {
         size_t pos = gradfile.rfind(std::string(".czar.grad"));
-        if (pos != std::string::npos) {
+        if (pos != std::string::npos)
+        {
             countfile = gradfile.substr(0, pos) + ".zcount";
-        } else {
+        }
+        else
+        {
             pos = gradfile.rfind(std::string(".grad"));
-            if (pos != std::string::npos) {
+            if (pos != std::string::npos)
+            {
                 countfile = gradfile.substr(0, pos) + ".count";
             }
         }
-    } else if (argc > 2) {
+    }
+    else if (argc > 2)
+    {
         countfile = argv[2];
     }
 
-    if (countfile.size()) {
+    if (countfile.size())
+    {
         struct stat buffer;
-        if (stat(countfile.c_str(), &buffer) == 0) {
+        if (stat(countfile.c_str(), &buffer) == 0)
+        {
             std::cout << "Found associated count file " << countfile << ", reading...\n";
             count_ptr.reset(new colvar_grid_count(countfile));
-            if (!count_ptr || count_ptr->nd == 0) {
+            if (!count_ptr || count_ptr->nd == 0)
+            {
                 // catch constructor failure
                 cvm::error("Error reading count grid.");
                 return cvm::get_error();
@@ -71,7 +87,8 @@ int main(int argc, char *argv[]) {
     std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile, count_ptr);
     // std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile);
 
-    if (!grad_ptr || grad_ptr->nd == 0) {
+    if (!grad_ptr || grad_ptr->nd == 0)
+    {
         // catch constructor failure
         cvm::error("Error reading gradient grid.");
         return cvm::get_error();
@@ -79,8 +96,6 @@ int main(int argc, char *argv[]) {
 
     grad_ptr->write_multicol("gradient_in.dat");
 
-
-
     colvargrid_integrate fes(grad_ptr, weighted);
 
     // ####################### TESTING ##################################
@@ -123,25 +138,29 @@ int main(int argc, char *argv[]) {
     // std::cout << fes.divergence.size() << " " << fes.div_border_supplement.size() << std::endl;
     // saveVectorToCSV(fes.divergence, "divergence.csv");
 
-
     fes.integrate(itmax, tol, err, true);
     fes.set_zero_minimum();
-    if (fes.num_variables() < 3) {
-        if (weighted) {
+    if (fes.num_variables() < 3)
+    {
+        if (weighted)
+        {
             fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
             std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
-        } else {
+        }
+        else
+        {
             fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
             std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
         }
-    } else {
+    }
+    else
+    {
         // Write 3D grids to more convenient DX format
         std::cout << "\nWriting integrated free energy in OpenDX format to " + gradfile + ".int.dx\n";
         fes.write_opendx(std::string(gradfile + ".int.dx"), "integrated free energy");
     }
     saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
 
-
     delete proxy;
     return 0;
 }
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 0c8cd55b6..0b3a50334 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1,417 +1,441 @@
 #include "colvargrid_integrate.h"
-#include <iostream>
 #include <iomanip>
+#include <iostream>
 
 
 // Helper function to print vector<int>
-std::string vec_to_string(const std::vector<int> &vec) {
-    std::ostringstream oss;
-    oss << "[";
-    for (size_t i = 0; i < vec.size(); ++i) {
-        oss << vec[i];
-        if (i < vec.size() - 1)
-            oss << ", ";
-    }
-    oss << "]";
-    return oss.str();
+std::string vec_to_string(const std::vector<int> &vec)
+{
+  std::ostringstream oss;
+  oss << "[";
+  for (size_t i = 0; i < vec.size(); ++i) {
+    oss << vec[i];
+    if (i < vec.size() - 1)
+      oss << ", ";
+  }
+  oss << "]";
+  return oss.str();
 };
 
 colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
                                            std::shared_ptr<colvar_grid_gradient> gradients)
-    : colvar_grid_scalar(colvars, gradients, true),
-      b_smoothed(false),
-      gradients(gradients) {
-    // parent class colvar_grid_scalar is constructed with add_extra_bin option set to true
-    // hence PMF grid is wider than gradient grid if non-PBC
-
-    if (nd > 1) {
-        cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
-        divergence.resize(nt);
-
-        // Compute inverse of Laplacian diagonal for Jacobi preconditioning
-        // For now all code related to preconditioning is commented out
-        // until a method better than Jacobi is implemented
-        //     cvm::log("Preparing inverse diagonal for preconditioning...\n");
-        //     inv_lap_diag.resize(nt);
-        //     std::vector<cvm::real> id(nt), lap_col(nt);
-        //     for (size_t i = 0; i < nt; i++) {
-        //       if (i % (nt / 100) == 0)
-        //         cvm::log(cvm::to_str(i));
-        //       id[i] = 1.;
-        //       atimes(id, lap_col);
-        //       id[i] = 0.;
-        //       inv_lap_diag[i] = 1. / lap_col[i];
-        //     }
-        //     cvm::log("Done.\n");
-    }
+    : colvar_grid_scalar(colvars, gradients, true), b_smoothed(false), gradients(gradients)
+{
+  // parent class colvar_grid_scalar is constructed with add_extra_bin option set to true
+  // hence PMF grid is wider than gradient grid if non-PBC
+
+  if (nd > 1) {
+    cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
+    divergence.resize(nt);
+
+    // Compute inverse of Laplacian diagonal for Jacobi preconditioning
+    // For now all code related to preconditioning is commented out
+    // until a method better than Jacobi is implemented
+    //     cvm::log("Preparing inverse diagonal for preconditioning...\n");
+    //     inv_lap_diag.resize(nt);
+    //     std::vector<cvm::real> id(nt), lap_col(nt);
+    //     for (size_t i = 0; i < nt; i++) {
+    //       if (i % (nt / 100) == 0)
+    //         cvm::log(cvm::to_str(i));
+    //       id[i] = 1.;
+    //       atimes(id, lap_col);
+    //       id[i] = 0.;
+    //       inv_lap_diag[i] = 1. / lap_col[i];
+    //     }
+    //     cvm::log("Done.\n");
+  }
 }
 
 
-colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted)
-    : b_smoothed(false), gradients(gradients) {
-    nd = gradients->num_variables();
-    nx = gradients->number_of_points_vec();
-    widths = gradients->widths;
-    periodic = gradients->periodic;
-    weighted = is_weighted;
-    init_computation_nx_nt();
-    // Expand grid by 1 bin in non-periodic dimensions
-    for (size_t i = 0; i < nd; i++) {
-        if (!periodic[i])
-            nx[i]++;
-        // Shift the grid by half the bin width (values at edges instead of center of bins)
-        lower_boundaries.push_back(gradients->lower_boundaries[i].real_value - 0.5 * widths[i]);
-    }
-    setup(nx);
-    if (nd > 1 || weighted) {
-        divergence.resize(computation_nt);
-    }
-    if (weighted) {
-        div_border_supplement.resize(computation_nt);
-        prepare_divergence_necessary_stencils();
-        prepare_laplacian_necessary_stencils();
-    }
-    need_to_extrapolate_solution = false;
-    for (size_t i = 0; i < nd; i++) {
-        if (!periodic[i])
-            need_to_extrapolate_solution = true;
-    }
-    if (!need_to_extrapolate_solution) {
-        computation_grid = this;
-    } else {
-        computation_grid->periodic = periodic;
-        computation_grid->setup(computation_nx);
-        // this -> data.clear();
-    }
+colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients,
+                                           bool is_weighted)
+    : b_smoothed(false), gradients(gradients)
+{
+  nd = gradients->num_variables();
+  nx = gradients->number_of_points_vec();
+  widths = gradients->widths;
+  periodic = gradients->periodic;
+  weighted = is_weighted;
+  init_computation_nx_nt();
+  // Expand grid by 1 bin in non-periodic dimensions
+  for (size_t i = 0; i < nd; i++) {
+    if (!periodic[i])
+      nx[i]++;
+    // Shift the grid by half the bin width (values at edges instead of center of bins)
+    lower_boundaries.push_back(gradients->lower_boundaries[i].real_value - 0.5 * widths[i]);
+  }
+  setup(nx);
+  if (nd > 1 || weighted) {
+    divergence.resize(computation_nt);
+  }
+  if (weighted) {
+    div_border_supplement.resize(computation_nt);
+    prepare_divergence_necessary_stencils();
+    prepare_laplacian_necessary_stencils();
+  }
+  need_to_extrapolate_solution = false;
+  for (size_t i = 0; i < nd; i++) {
+    if (!periodic[i])
+      need_to_extrapolate_solution = true;
+  }
+  if (!need_to_extrapolate_solution) {
+    computation_grid = this;
+  } else {
+    computation_grid->periodic = periodic;
+    computation_grid->setup(computation_nx);
+    // this -> data.clear();
+  }
 }
 
 
 int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::real &err,
-                                    bool verbose) {
-    int iter = 0;
-
-    if (nd == 1 && !weighted) {
-        cvm::real sum = 0.0;
-        cvm::real corr;
-        if (periodic[0]) {
-            corr = gradients->average(); // Enforce PBC by subtracting average gradient
-        } else {
-            corr = 0.0;
-        }
-        std::vector<int> ix;
-        // Iterate over valid indices in gradient grid
-        for (ix = new_index(); gradients->index_ok(ix); incr(ix)) {
-            set_value(ix, sum);
-            cvm::real val = gradients->value_output_smoothed(ix, b_smoothed);
-            sum += (val - corr) * widths[0];
-        }
-        if (index_ok(ix)) {
-            // This will happen if non-periodic: then PMF grid has one extra bin wrt gradient grid
-            // If not, sum should be zero
-            set_value(ix, sum);
-        }
-    } else {
-        divergence.clear();
-        divergence.resize(computation_nt);
-        if (weighted || nd > 3) {
-            prepare_calculations();
-            // extrapolate_data();
-            set_weighted_div();
-            std::vector<cvm::real> temp = divergence;
-            std::vector<cvm::real> temp2(computation_grid->data);
-            linewise_laplacian_weighted =
-            precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<true> :
-    &colvargrid_integrate::linewise_laplacian_weighted_otf<true>;
-            laplacian_weighted<true>(divergence, temp2);
-            temp.clear();
-            temp2.clear();
-            for (size_t i = 0; i < computation_nt; i++) {
-                divergence[i] += div_border_supplement[i];
-            }
-            div_border_supplement.clear();
-        } else {
-            set_div();
-        }
+                                    bool verbose)
+{
+  int iter = 0;
 
-        cvm::real average = 0;
-        for (size_t i = 0; i < computation_nt; i++) {
-            average += divergence[i];
-            }
-        average = average / static_cast<cvm::real>(computation_nt);
-        for (size_t i = 0; i < computation_nt; i++) {
-            divergence[i] = divergence[i] - average;
-        }
+  if (nd == 1 && !weighted) {
+    cvm::real sum = 0.0;
+    cvm::real corr;
+    if (periodic[0]) {
+      corr = gradients->average(); // Enforce PBC by subtracting average gradient
+    } else {
+      corr = 0.0;
+    }
+    std::vector<int> ix;
+    // Iterate over valid indices in gradient grid
+    for (ix = new_index(); gradients->index_ok(ix); incr(ix)) {
+      set_value(ix, sum);
+      cvm::real val = gradients->value_output_smoothed(ix, b_smoothed);
+      sum += (val - corr) * widths[0];
+    }
+    if (index_ok(ix)) {
+      // This will happen if non-periodic: then PMF grid has one extra bin wrt gradient grid
+      // If not, sum should be zero
+      set_value(ix, sum);
+    }
+  } else {
+    divergence.clear();
+    divergence.resize(computation_nt);
+    if (weighted || nd > 3) {
+      prepare_calculations();
+      // extrapolate_data();
+      set_weighted_div();
+      std::vector<cvm::real> temp = divergence;
+      std::vector<cvm::real> temp2(computation_grid->data);
+      linewise_laplacian_weighted =
+          precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<true>
+                     : &colvargrid_integrate::linewise_laplacian_weighted_otf<true>;
+      laplacian_weighted<true>(divergence, temp2);
+      temp.clear();
+      temp2.clear();
+      for (size_t i = 0; i < computation_nt; i++) {
+        divergence[i] += div_border_supplement[i];
+      }
+      div_border_supplement.clear();
+    } else {
+      set_div();
+    }
 
-        if (weighted || nd > 3) {
-            if (nd > 3) {
-                std::cout << "WARNING: Integration of potential of dimension higher than 3 requires a lot of memory." << std::endl;
-            }
-            nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
-        }
-        else
-            nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
-        if (verbose)
-            cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
-        if (need_to_extrapolate_solution) {
-            std::cout << "extrapolating potential" << std::endl;
-            // this->data.resize(nt);
-            // if (weighted)
-            extrapolate_potential();
-            // else
-                // extrapolate_potential_unweighted();
-            std::cout << "potential extrapolated" << std::endl;
-        }
+    cvm::real average = 0;
+    for (size_t i = 0; i < computation_nt; i++) {
+      average += divergence[i];
+    }
+    average = average / static_cast<cvm::real>(computation_nt);
+    for (size_t i = 0; i < computation_nt; i++) {
+      divergence[i] = divergence[i] - average;
+    }
 
-        // // DEBUG ###########################
-        // auto backup = data;
-        // data = divergence;
-        // std::ofstream os("div.dat");
-        // write_multicol(os);
-        // os.close();
-        // data = weights;
-        // os.open("weights.dat");
-        // write_multicol(os);
-        // os.close();
-        // data = backup;
-        // // DEBUG 2 ###########################
-        // // Compute terms of the Laplacian matrix
-        // std::vector<cvm::real> lap_mat(nt, 0.);
-
-        // std::vector<size_t> cols = {0, 1, 2, 3, 4, 5, nt - 6, nt - 5, nt - 4, nt - 3, nt - 2, nt - 1};
-
-        // for (size_t i = 0; i < cols.size(); i++) {
-        //   this->reset();
-        //   data[cols[i]] = 1.;
-        //   laplacian_weighted<true>(data, lap_mat);
-        //   printf("Col  %3li  | ", cols[i]);
-        //   for (size_t j = 0; j < cols.size(); j++) {
-        //     printf(" %6.1f", lap_mat[cols[j]]);
-        //   }
-        //   printf("\n");
-        // }
-        // DEBUG 2 ###########################
-
-
-        // DEBUG ###########################
-        // auto backup = data;
-        // data = divergence;
-        // std::ofstream os("div.dat");
-        // write_multicol(os);
-        // os.close();
-        // data = weights;
-        // os.open("weights.dat");
-        // write_multicol(os);
-        // os.close();
-        // data = backup;
-        // DEBUG 2 ###########################
-        // Compute terms of the Laplacian matrix
-        // std::vector<cvm::real> lap_mat(nt, 0.);
-
-        // std::vector<size_t> cols = { 0, 1, 2, 3, 4, 5, nt-6, nt-5, nt-4, nt-3, nt-2, nt-1 };
-
-        // for (size_t i = 0; i < cols.size(); i++) {
-        //   this->reset();
-        //   data[cols[i]] = 1.;
-        //   laplacian_weighted<true>(data, lap_mat);
-        //   printf("Col  %3li  | ", cols[i]);
-        //   for (size_t j = 0; j < cols.size(); j++) {
-        //     printf(" %6.1f", lap_mat[cols[j]]);
-        //   }
-        //   printf("\n");
-        // }
-        // DEBUG 2 ###########################
+    if (weighted || nd > 3) {
+      if (nd > 3) {
+        std::cout << "WARNING: Integration of potential of dimension higher than 3 requires a lot "
+                     "of memory."
+                  << std::endl;
+      }
+      nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
+    } else
+      nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
+    if (verbose)
+      cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
+    if (need_to_extrapolate_solution) {
+      std::cout << "extrapolating potential" << std::endl;
+      // this->data.resize(nt);
+      // if (weighted)
+      extrapolate_potential();
+      // else
+      // extrapolate_potential_unweighted();
+      std::cout << "potential extrapolated" << std::endl;
     }
-    // else {
-    //     cvm::error("Cannot integrate PMF in dimension > 3\n");
+
+    // // DEBUG ###########################
+    // auto backup = data;
+    // data = divergence;
+    // std::ofstream os("div.dat");
+    // write_multicol(os);
+    // os.close();
+    // data = weights;
+    // os.open("weights.dat");
+    // write_multicol(os);
+    // os.close();
+    // data = backup;
+    // // DEBUG 2 ###########################
+    // // Compute terms of the Laplacian matrix
+    // std::vector<cvm::real> lap_mat(nt, 0.);
+
+    // std::vector<size_t> cols = {0, 1, 2, 3, 4, 5, nt - 6, nt - 5, nt - 4, nt - 3, nt - 2, nt -
+    // 1};
+
+    // for (size_t i = 0; i < cols.size(); i++) {
+    //   this->reset();
+    //   data[cols[i]] = 1.;
+    //   laplacian_weighted<true>(data, lap_mat);
+    //   printf("Col  %3li  | ", cols[i]);
+    //   for (size_t j = 0; j < cols.size(); j++) {
+    //     printf(" %6.1f", lap_mat[cols[j]]);
+    //   }
+    //   printf("\n");
+    // }
+    // DEBUG 2 ###########################
+
+
+    // DEBUG ###########################
+    // auto backup = data;
+    // data = divergence;
+    // std::ofstream os("div.dat");
+    // write_multicol(os);
+    // os.close();
+    // data = weights;
+    // os.open("weights.dat");
+    // write_multicol(os);
+    // os.close();
+    // data = backup;
+    // DEBUG 2 ###########################
+    // Compute terms of the Laplacian matrix
+    // std::vector<cvm::real> lap_mat(nt, 0.);
+
+    // std::vector<size_t> cols = { 0, 1, 2, 3, 4, 5, nt-6, nt-5, nt-4, nt-3, nt-2, nt-1 };
+
+    // for (size_t i = 0; i < cols.size(); i++) {
+    //   this->reset();
+    //   data[cols[i]] = 1.;
+    //   laplacian_weighted<true>(data, lap_mat);
+    //   printf("Col  %3li  | ", cols[i]);
+    //   for (size_t j = 0; j < cols.size(); j++) {
+    //     printf(" %6.1f", lap_mat[cols[j]]);
+    //   }
+    //   printf("\n");
     // }
+    // DEBUG 2 ###########################
+  }
+  // else {
+  //     cvm::error("Cannot integrate PMF in dimension > 3\n");
+  // }
 
-    return iter;
+  return iter;
 }
 
 
-void colvargrid_integrate::set_div() {
-    if (nd == 1)
-        return;
-    for (std::vector<int> ix = computation_grid->new_index(); computation_grid -> index_ok(ix); computation_grid -> incr(ix)) {
-        update_div_local(ix);
-    }
+void colvargrid_integrate::set_div()
+{
+  if (nd == 1)
+    return;
+  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+       computation_grid->incr(ix)) {
+    update_div_local(ix);
+  }
 }
 
-void colvargrid_integrate::set_weighted_div() {
-    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
-         computation_grid->incr(ix)) {
-        update_weighted_div_local(ix);
-    }
+void colvargrid_integrate::set_weighted_div()
+{
+  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+       computation_grid->incr(ix)) {
+    update_weighted_div_local(ix);
+  }
 }
 
-void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0) {
-    std::vector<int> ix(ix0);
-    int i, j, k;
-
-    // If not periodic, expanded grid ensures that upper neighbors of ix0 are valid grid points
-    if (nd == 1) {
-        return;
-    } else if (nd == 2) {
-        update_div_local(ix);
-        ix[0]++;
-        wrap(ix);
-        update_div_local(ix);
-        ix[1]++;
-        wrap(ix);
-        update_div_local(ix);
-        ix[0]--;
-        wrap(ix);
-        update_div_local(ix);
-    } else if (nd == 3) {
-        for (i = 0; i < 2; i++) {
-            ix[1] = ix0[1];
-            for (j = 0; j < 2; j++) {
-                ix[2] = ix0[2];
-                for (k = 0; k < 2; k++) {
-                    wrap(ix);
-                    update_div_local(ix);
-                    ix[2]++;
-                }
-                ix[1]++;
-            }
-            ix[0]++;
+void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0)
+{
+  std::vector<int> ix(ix0);
+  int i, j, k;
+
+  // If not periodic, expanded grid ensures that upper neighbors of ix0 are valid grid points
+  if (nd == 1) {
+    return;
+  } else if (nd == 2) {
+    update_div_local(ix);
+    ix[0]++;
+    wrap(ix);
+    update_div_local(ix);
+    ix[1]++;
+    wrap(ix);
+    update_div_local(ix);
+    ix[0]--;
+    wrap(ix);
+    update_div_local(ix);
+  } else if (nd == 3) {
+    for (i = 0; i < 2; i++) {
+      ix[1] = ix0[1];
+      for (j = 0; j < 2; j++) {
+        ix[2] = ix0[2];
+        for (k = 0; k < 2; k++) {
+          wrap(ix);
+          update_div_local(ix);
+          ix[2]++;
         }
+        ix[1]++;
+      }
+      ix[0]++;
     }
+  }
 }
 
-size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> ix) {
-    size_t count = gradients->samples->value(ix);
-    gradients->vector_value(ix, g);
-    return count;
+size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> ix)
+{
+  size_t count = gradients->samples->value(ix);
+  gradients->vector_value(ix, g);
+  return count;
 }
 
 
-void colvargrid_integrate::update_div_local(const std::vector<int> &ix0) {
-    const size_t linear_index = computation_grid -> address(ix0);
-    std::vector<int> ix = ix0;
+void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
+{
+  const size_t linear_index = computation_grid->address(ix0);
+  std::vector<int> ix = ix0;
 
-    if (nd == 2) {
-        // gradients at grid points surrounding the current scalar grid point
-        std::vector<cvm::real> g00(2,0), g01(2,0), g10(2,0), g11(2,0);
+  if (nd == 2) {
+    // gradients at grid points surrounding the current scalar grid point
+    std::vector<cvm::real> g00(2, 0), g01(2, 0), g10(2, 0), g11(2, 0);
 
 
-        get_grad(g00, ix);
+    get_grad(g00, ix);
 
-        ix[0] = ix0[0] + 1;
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g10, ix);
+    ix[0] = ix0[0] + 1;
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g10, ix);
 
 
-        ix[0] = ix0[0] + 1;
-        ix[1] = ix0[1] + 1;
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g11, ix);
+    ix[0] = ix0[0] + 1;
+    ix[1] = ix0[1] + 1;
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g11, ix);
 
 
-        ix[0] = ix0[0];
-        ix[1] = ix0[1] + 1;
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g01, ix);
+    ix[0] = ix0[0];
+    ix[1] = ix0[1] + 1;
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g01, ix);
 
-        ix = ix0;
+    ix = ix0;
 
-        divergence[linear_index] = ((g10[0] - g00[0] + g11[0] - g01[0]) / widths[0]
-                                    + (g01[1] - g00[1] + g11[1] - g10[1]) / widths[1]) * 0.5;
-        cvm::real supplement = 0;
-        cvm::real supplement_coefficient = 1;
-        if ((ix0[0] == 0 || ix0[0] == computation_nx[0] - 1) && !periodic[0]) {
-            cvm::real coefficient = (ix[0] == 0) ? 1.0 : -1.0;
-            supplement_coefficient = 0.5 * supplement_coefficient;
-            supplement += coefficient * (g10[0] + g00[0] + g11[0] + g01[0]) * 0.25 * 2 / widths[0];
-        } if ((ix0[1] == 0 || ix0[1] == computation_nx[1] - 1) && !periodic[1]) {
-            cvm::real coefficient = (ix[1] == 0) ? 1.0 : -1.0;
-            supplement_coefficient = 0.5 * supplement_coefficient;
-            supplement += coefficient * (g01[1] + g00[1] + g11[1] + g10[1]) * 0.25 * 2 / widths[1];
-        }
-        divergence[linear_index] += supplement;
-        divergence[linear_index] *= supplement_coefficient;
+    divergence[linear_index] = ((g10[0] - g00[0] + g11[0] - g01[0]) / widths[0] +
+                                (g01[1] - g00[1] + g11[1] - g10[1]) / widths[1]) *
+                               0.5;
+    cvm::real supplement = 0;
+    cvm::real supplement_coefficient = 1;
+    if ((ix0[0] == 0 || ix0[0] == computation_nx[0] - 1) && !periodic[0]) {
+      cvm::real coefficient = (ix[0] == 0) ? 1.0 : -1.0;
+      supplement_coefficient = 0.5 * supplement_coefficient;
+      supplement += coefficient * (g10[0] + g00[0] + g11[0] + g01[0]) * 0.25 * 2 / widths[0];
+    }
+    if ((ix0[1] == 0 || ix0[1] == computation_nx[1] - 1) && !periodic[1]) {
+      cvm::real coefficient = (ix[1] == 0) ? 1.0 : -1.0;
+      supplement_coefficient = 0.5 * supplement_coefficient;
+      supplement += coefficient * (g01[1] + g00[1] + g11[1] + g10[1]) * 0.25 * 2 / widths[1];
+    }
+    divergence[linear_index] += supplement;
+    divergence[linear_index] *= supplement_coefficient;
 
-    } else if (nd == 3) {
-        // 8 gradient vectors, each of size 3
-        std::vector<cvm::real> g000(3, 0.0), g001(3, 0.0), g010(3, 0.0), g011(3, 0.0);
-        std::vector<cvm::real> g100(3, 0.0), g101(3, 0.0), g110(3, 0.0), g111(3, 0.0);
+  } else if (nd == 3) {
+    // 8 gradient vectors, each of size 3
+    std::vector<cvm::real> g000(3, 0.0), g001(3, 0.0), g010(3, 0.0), g011(3, 0.0);
+    std::vector<cvm::real> g100(3, 0.0), g101(3, 0.0), g110(3, 0.0), g111(3, 0.0);
 
 
-        // Fill the 8 corners, shifting with +1
-        get_grad(g000, ix);            // (0,0,0)
+    // Fill the 8 corners, shifting with +1
+    get_grad(g000, ix); // (0,0,0)
 
-        ix[2] = ix0[2] + 1;
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g001, ix);            // (0,0,1)
+    ix[2] = ix0[2] + 1;
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g001, ix); // (0,0,1)
 
-        ix[1] = ix0[1] + 1;
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g011, ix);            // (0,1,1)
+    ix[1] = ix0[1] + 1;
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g011, ix); // (0,1,1)
 
-        ix[2] = ix0[2];
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g010, ix);            // (0,1,0)
+    ix[2] = ix0[2];
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g010, ix); // (0,1,0)
 
-        ix[0] = ix0[0] + 1;
-        ix[1] = ix0[1];
-        ix[2] = ix0[2];
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g100, ix);            // (1,0,0)
+    ix[0] = ix0[0] + 1;
+    ix[1] = ix0[1];
+    ix[2] = ix0[2];
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g100, ix); // (1,0,0)
 
-        ix[2] = ix0[2] + 1;
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g101, ix);            // (1,0,1)
+    ix[2] = ix0[2] + 1;
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g101, ix); // (1,0,1)
 
-        ix[1] = ix0[1] + 1;
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g111, ix);            // (1,1,1)
+    ix[1] = ix0[1] + 1;
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g111, ix); // (1,1,1)
 
-        ix[2] = ix0[2];
-        computation_grid->wrap_detect_edge(ix);
-        get_grad(g110, ix);            // (1,1,0)
-        divergence[linear_index] =
-        ((g100[0] - g000[0] + g101[0] - g001[0] + g110[0] - g010[0] + g111[0] - g011[0]) / widths[0]
-         + (g010[1] - g000[1] + g011[1] - g001[1] + g110[1] - g100[1] + g111[1] - g101[1]) / widths[1]
-         + (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2]) / widths[2]
-        ) * 0.25;
-        cvm::real supplement = 0;
-        cvm::real supplement_coefficient = 1;
-
-        ix = ix0;
-        if ((ix0[0] == 0 || ix0[0] == computation_nx[0] - 1) && !periodic[0]) {
-            cvm::real coefficient = (ix[0] == 0) ? 1.0 : -1.0;
-            supplement_coefficient *= 0.5;
-            supplement = coefficient * (g100[0] + g000[0] + g101[0] + g001[0] + g110[0] + g010[0] + g111[0] + g011[0])
-                    * 0.125 * 2 * widths[0];
-        } if ((ix0[1] == 0 || ix0[1] == computation_nx[1] - 1) && !periodic[1]) {
-            cvm::real coefficient = (ix[1] == 0) ? 1.0 : -1.0;
-            supplement_coefficient *= 0.5;
-            supplement += coefficient * (g010[1] + g000[1] + g011[1] + g001[1] + g110[1] + g100[1] + g111[1] + g101[1])
-                    * widths[1] * 2 * 0.125;
-        } if ((ix0[2] == 0 || ix0[2] == computation_nx[2] - 1) && !periodic[2]) {
-            cvm::real coefficient = (ix[2] == 0) ? 1.0 : -1.0;
-            supplement_coefficient *= 0.5;
-            supplement += coefficient * (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2])
-                    * 0.125 * 2 * widths[2];
-        }
-        divergence[linear_index] += supplement;
-        divergence[linear_index] *= supplement_coefficient;
+    ix[2] = ix0[2];
+    computation_grid->wrap_detect_edge(ix);
+    get_grad(g110, ix); // (1,1,0)
+    divergence[linear_index] =
+        ((g100[0] - g000[0] + g101[0] - g001[0] + g110[0] - g010[0] + g111[0] - g011[0]) /
+             widths[0] +
+         (g010[1] - g000[1] + g011[1] - g001[1] + g110[1] - g100[1] + g111[1] - g101[1]) /
+             widths[1] +
+         (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2]) /
+             widths[2]) *
+        0.25;
+    cvm::real supplement = 0;
+    cvm::real supplement_coefficient = 1;
+
+    ix = ix0;
+    if ((ix0[0] == 0 || ix0[0] == computation_nx[0] - 1) && !periodic[0]) {
+      cvm::real coefficient = (ix[0] == 0) ? 1.0 : -1.0;
+      supplement_coefficient *= 0.5;
+      supplement = coefficient *
+                   (g100[0] + g000[0] + g101[0] + g001[0] + g110[0] + g010[0] + g111[0] + g011[0]) *
+                   0.125 * 2 * widths[0];
+    }
+    if ((ix0[1] == 0 || ix0[1] == computation_nx[1] - 1) && !periodic[1]) {
+      cvm::real coefficient = (ix[1] == 0) ? 1.0 : -1.0;
+      supplement_coefficient *= 0.5;
+      supplement +=
+          coefficient *
+          (g010[1] + g000[1] + g011[1] + g001[1] + g110[1] + g100[1] + g111[1] + g101[1]) *
+          widths[1] * 2 * 0.125;
     }
+    if ((ix0[2] == 0 || ix0[2] == computation_nx[2] - 1) && !periodic[2]) {
+      cvm::real coefficient = (ix[2] == 0) ? 1.0 : -1.0;
+      supplement_coefficient *= 0.5;
+      supplement +=
+          coefficient *
+          (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2]) * 0.125 *
+          2 * widths[2];
+    }
+    divergence[linear_index] += supplement;
+    divergence[linear_index] *= supplement_coefficient;
+  }
 }
 
 inline size_t min(size_t a, size_t b) { return a < b ? a : b; }
 
-void colvargrid_integrate::prepare_divergence_necessary_stencils() {
-    surrounding_points_relative_positions.clear();
-    size_t n_combinations = pow(2, nd);
-    for (size_t i = 0; i < n_combinations; i++) {
-        std::string binary = convert_base_two(i, nd);
-        std::vector<int> surrounding_point_relative_position = {};
-        for (char move_j: binary) {
-            surrounding_point_relative_position.push_back(move_j - '0');
-        }
-        surrounding_points_relative_positions.push_back(surrounding_point_relative_position);
+void colvargrid_integrate::prepare_divergence_necessary_stencils()
+{
+  surrounding_points_relative_positions.clear();
+  size_t n_combinations = pow(2, nd);
+  for (size_t i = 0; i < n_combinations; i++) {
+    std::string binary = convert_base_two(i, nd);
+    std::vector<int> surrounding_point_relative_position = {};
+    for (char move_j : binary) {
+      surrounding_point_relative_position.push_back(move_j - '0');
     }
+    surrounding_points_relative_positions.push_back(surrounding_point_relative_position);
+  }
 }
 
 void colvargrid_integrate::update_weighted_div_local(const std::vector<int> &ix0)
@@ -419,434 +443,453 @@ void colvargrid_integrate::update_weighted_div_local(const std::vector<int> &ix0
 Updates the divergence at the point ix0
 */
 {
-    const size_t linear_index = computation_grid->address(ix0);
-    cvm::real div_at_point = 0;
-    for (std::vector<int> surrounding_point_relative_position:
-         surrounding_points_relative_positions) {
-        std::vector<int> surrounding_point_coordinates = ix0;
-        std::vector<cvm::real> gradient_at_surrounding_point(nd, 0);
-        for (size_t i = 0; i < nd; i++) {
-            surrounding_point_coordinates[i] += surrounding_point_relative_position[i];
-        }
+  const size_t linear_index = computation_grid->address(ix0);
+  cvm::real div_at_point = 0;
+  for (std::vector<int> surrounding_point_relative_position :
+       surrounding_points_relative_positions) {
+    std::vector<int> surrounding_point_coordinates = ix0;
+    std::vector<cvm::real> gradient_at_surrounding_point(nd, 0);
+    for (size_t i = 0; i < nd; i++) {
+      surrounding_point_coordinates[i] += surrounding_point_relative_position[i];
+    }
 
-        gradients->wrap_detect_edge(surrounding_point_coordinates);
-        get_regularized_F(gradient_at_surrounding_point, surrounding_point_coordinates);
-        cvm::real weight = regularized_weights[gradients->address(surrounding_point_coordinates)];
+    gradients->wrap_detect_edge(surrounding_point_coordinates);
+    get_regularized_F(gradient_at_surrounding_point, surrounding_point_coordinates);
+    cvm::real weight = regularized_weights[gradients->address(surrounding_point_coordinates)];
 
-        for (size_t i = 0; i < nd; i++) {
-            div_at_point +=
-                    pow(-1, surrounding_point_relative_position[i] + 1) * gradient_at_surrounding_point[i] * weight /
-                    widths[i];
-        }
+    for (size_t i = 0; i < nd; i++) {
+      div_at_point += pow(-1, surrounding_point_relative_position[i] + 1) *
+                      gradient_at_surrounding_point[i] * weight / widths[i];
     }
-    divergence[linear_index] =
-            div_at_point / pow(2, nd - 1);
+  }
+  divergence[linear_index] = div_at_point / pow(2, nd - 1);
 }
 
 /// Multiplication by sparse matrix representing Laplacian
 /// NOTE: Laplacian must be symmetric for solving with CG
-void colvargrid_integrate::laplacian(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA) {
-    if (nd == 2) {
-        // DIMENSION 2
-
-        size_t li, li2;
-        int i, j;
-        cvm::real fact;
-        const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
-        const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
-        const int h = computation_nx[1];
-        const int w = computation_nx[0];
-        // offsets for 4 reference points of the Laplacian stencil
-        int xm = -h;
-        int xp = h;
-        int ym = -1;
-        int yp = 1;
-
-        // NOTE on performance: this version is slightly sub-optimal because
-        // it contains two double loops on the core of the array (for x and y terms)
-        // The slightly faster version is in commit 0254cb5a2958cb2e135f268371c4b45fad34866b
-        // yet it is much uglier, and probably horrible to extend to dimension 3
-        // All terms in the matrix are assigned (=) during the x loops, then updated (+=)
-        // with the y (and z) contributions
-
-
-        // All x components except on x edges
-        li = h; // Skip first column
-
-        // Halve the term on y edges (if any) to preserve symmetry of the Laplacian matrix
-        // (Long Chen, Finite Difference Methods, UCI, 2017)
-        fact = periodic[1] ? 1.0 : 0.5;
-
-        for (i = 1; i < w - 1; i++) {
-            // Full range of j, but factor may change on y edges (j == 0 and j == h-1)
-            LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-            li++;
-            for (j = 1; j < h - 1; j++) {
-                LA[li] = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-                li++;
-            }
-            LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-            li++;
-        }
-        // Edges along x (x components only)
-        li = 0L; // Follows left edge
-        li2 = h * static_cast<size_t>(w - 1); // Follows right edge
-        if (periodic[0]) {
-            xm = h * (w - 1);
-            xp = h;
-            fact = periodic[1] ? 1.0 : 0.5;
-            LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-            LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-            li++;
-            li2++;
-            for (j = 1; j < h - 1; j++) {
-                LA[li] = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-                LA[li2] = ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-                li++;
-                li2++;
-            }
-            LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-            LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-        } else {
-            xm = -h;
-            xp = h;
-            fact = periodic[1] ? 1.0 : 0.5; // Halve in corners in full PBC only
-            // lower corner, "j == 0"
-            LA[li] = fact * ffx * (A[li + xp] - A[li]);
-            LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-            li++;
-            li2++;
-            for (j = 1; j < h - 1; j++) {
-                // x gradient (+ y term of laplacian, calculated below)
-                LA[li] = ffx * (A[li + xp] - A[li]);
-                LA[li2] = ffx * (A[li2 + xm] - A[li2]);
-                li++;
-                li2++;
-            }
-            // upper corner, j == h-1
-            LA[li] = fact * ffx * (A[li + xp] - A[li]);
-            LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-        }
+void colvargrid_integrate::laplacian(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA)
+{
+  if (nd == 2) {
+    // DIMENSION 2
+
+    size_t li, li2;
+    int i, j;
+    cvm::real fact;
+    const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
+    const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
+    const int h = computation_nx[1];
+    const int w = computation_nx[0];
+    // offsets for 4 reference points of the Laplacian stencil
+    int xm = -h;
+    int xp = h;
+    int ym = -1;
+    int yp = 1;
+
+    // NOTE on performance: this version is slightly sub-optimal because
+    // it contains two double loops on the core of the array (for x and y terms)
+    // The slightly faster version is in commit 0254cb5a2958cb2e135f268371c4b45fad34866b
+    // yet it is much uglier, and probably horrible to extend to dimension 3
+    // All terms in the matrix are assigned (=) during the x loops, then updated (+=)
+    // with the y (and z) contributions
+
+
+    // All x components except on x edges
+    li = h; // Skip first column
+
+    // Halve the term on y edges (if any) to preserve symmetry of the Laplacian matrix
+    // (Long Chen, Finite Difference Methods, UCI, 2017)
+    fact = periodic[1] ? 1.0 : 0.5;
+
+    for (i = 1; i < w - 1; i++) {
+      // Full range of j, but factor may change on y edges (j == 0 and j == h-1)
+      LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+      li++;
+      for (j = 1; j < h - 1; j++) {
+        LA[li] = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        li++;
+      }
+      LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+      li++;
+    }
+    // Edges along x (x components only)
+    li = 0L;                              // Follows left edge
+    li2 = h * static_cast<size_t>(w - 1); // Follows right edge
+    if (periodic[0]) {
+      xm = h * (w - 1);
+      xp = h;
+      fact = periodic[1] ? 1.0 : 0.5;
+      LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+      LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+      li++;
+      li2++;
+      for (j = 1; j < h - 1; j++) {
+        LA[li] = ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        LA[li2] = ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+        li++;
+        li2++;
+      }
+      LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+      LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+    } else {
+      xm = -h;
+      xp = h;
+      fact = periodic[1] ? 1.0 : 0.5; // Halve in corners in full PBC only
+      // lower corner, "j == 0"
+      LA[li] = fact * ffx * (A[li + xp] - A[li]);
+      LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+      li++;
+      li2++;
+      for (j = 1; j < h - 1; j++) {
+        // x gradient (+ y term of laplacian, calculated below)
+        LA[li] = ffx * (A[li + xp] - A[li]);
+        LA[li2] = ffx * (A[li2 + xm] - A[li2]);
+        li++;
+        li2++;
+      }
+      // upper corner, j == h-1
+      LA[li] = fact * ffx * (A[li + xp] - A[li]);
+      LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+    }
 
-        // Now adding all y components
-        // All y components except on y edges
-        li = 1; // Skip first element (in first row)
-
-        fact = periodic[0] ? 1.0 : 0.5; // for i == 0
-        for (i = 0; i < w; i++) {
-            // Factor of 1/2 on x edges if non-periodic
-            if (i == 1) fact = 1.0;
-            if (i == w - 1) fact = periodic[0] ? 1.0 : 0.5;
-            for (j = 1; j < h - 1; j++) {
-                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-                li++;
-            }
-            li += 2; // skip the edges and move to next column
-        }
-        // Edges along y (y components only)
-        li = 0L; // Follows bottom edge
-        li2 = h - 1; // Follows top edge
-        if (periodic[1]) {
-            fact = periodic[0] ? 1.0 : 0.5;
-            ym = h - 1;
-            yp = 1;
-            LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-            LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-            li += h;
-            li2 += h;
-            for (i = 1; i < w - 1; i++) {
-                LA[li] += ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-                LA[li2] += ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-                li += h;
-                li2 += h;
-            }
-            LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-            LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-        } else {
-            ym = -1;
-            yp = 1;
-            fact = periodic[0] ? 1.0 : 0.5; // Halve in corners in full PBC only
-            // Left corner
-            LA[li] += fact * ffy * (A[li + yp] - A[li]);
-            LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
-            li += h;
-            li2 += h;
-            for (i = 1; i < w - 1; i++) {
-                // y gradient (+ x term of laplacian, calculated above)
-                LA[li] += ffy * (A[li + yp] - A[li]);
-                LA[li2] += ffy * (A[li2 + ym] - A[li2]);
-                li += h;
-                li2 += h;
-            }
-            // Right corner
-            LA[li] += fact * ffy * (A[li + yp] - A[li]);
-            LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+    // Now adding all y components
+    // All y components except on y edges
+    li = 1; // Skip first element (in first row)
+
+    fact = periodic[0] ? 1.0 : 0.5; // for i == 0
+    for (i = 0; i < w; i++) {
+      // Factor of 1/2 on x edges if non-periodic
+      if (i == 1)
+        fact = 1.0;
+      if (i == w - 1)
+        fact = periodic[0] ? 1.0 : 0.5;
+      for (j = 1; j < h - 1; j++) {
+        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        li++;
+      }
+      li += 2; // skip the edges and move to next column
+    }
+    // Edges along y (y components only)
+    li = 0L;     // Follows bottom edge
+    li2 = h - 1; // Follows top edge
+    if (periodic[1]) {
+      fact = periodic[0] ? 1.0 : 0.5;
+      ym = h - 1;
+      yp = 1;
+      LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+      LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+      li += h;
+      li2 += h;
+      for (i = 1; i < w - 1; i++) {
+        LA[li] += ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        LA[li2] += ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+        li += h;
+        li2 += h;
+      }
+      LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+      LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+    } else {
+      ym = -1;
+      yp = 1;
+      fact = periodic[0] ? 1.0 : 0.5; // Halve in corners in full PBC only
+      // Left corner
+      LA[li] += fact * ffy * (A[li + yp] - A[li]);
+      LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+      li += h;
+      li2 += h;
+      for (i = 1; i < w - 1; i++) {
+        // y gradient (+ x term of laplacian, calculated above)
+        LA[li] += ffy * (A[li + yp] - A[li]);
+        LA[li2] += ffy * (A[li2 + ym] - A[li2]);
+        li += h;
+        li2 += h;
+      }
+      // Right corner
+      LA[li] += fact * ffy * (A[li + yp] - A[li]);
+      LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+    }
+  } else if (nd == 3) {
+    // DIMENSION 3
+
+    int i, j, k;
+    size_t li, li2;
+    cvm::real fact = 1.0;
+    const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
+    const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
+    const cvm::real ffz = 1.0 / (widths[2] * widths[2]);
+    const int h = computation_nx[2]; // height
+    const int d = computation_nx[1]; // depth
+    const int w = computation_nx[0]; // width
+    // offsets for 6 reference points of the Laplacian stencil
+    int xm = -d * h;
+    int xp = d * h;
+    int ym = -h;
+    int yp = h;
+    int zm = -1;
+    int zp = 1;
+
+    cvm::real factx = periodic[0] ? 1 : 0.5; // factor to be applied on x edges
+    cvm::real facty = periodic[1] ? 1 : 0.5; // same for y
+    cvm::real factz = periodic[2] ? 1 : 0.5; // same for z
+    cvm::real ifactx = 1 / factx;
+    cvm::real ifacty = 1 / facty;
+    cvm::real ifactz = 1 / factz;
+
+    // All x components except on x edges
+    li = d * static_cast<size_t>(h); // Skip left slab
+    fact = facty * factz;
+    for (i = 1; i < w - 1; i++) {
+      for (j = 0; j < d; j++) {
+        // full range of y
+        if (j == 1)
+          fact *= ifacty;
+        if (j == d - 1)
+          fact *= facty;
+        LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        li++;
+        fact *= ifactz;
+        for (k = 1; k < h - 1; k++) {
+          // full range of z
+          LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+          li++;
         }
-    } else if (nd == 3) {
-        // DIMENSION 3
-
-        int i, j, k;
-        size_t li, li2;
-        cvm::real fact = 1.0;
-        const cvm::real ffx = 1.0 / (widths[0] * widths[0]);
-        const cvm::real ffy = 1.0 / (widths[1] * widths[1]);
-        const cvm::real ffz = 1.0 / (widths[2] * widths[2]);
-        const int h = computation_nx[2]; // height
-        const int d = computation_nx[1]; // depth
-        const int w = computation_nx[0]; // width
-        // offsets for 6 reference points of the Laplacian stencil
-        int xm = -d * h;
-        int xp = d * h;
-        int ym = -h;
-        int yp = h;
-        int zm = -1;
-        int zp = 1;
-
-        cvm::real factx = periodic[0] ? 1 : 0.5; // factor to be applied on x edges
-        cvm::real facty = periodic[1] ? 1 : 0.5; // same for y
-        cvm::real factz = periodic[2] ? 1 : 0.5; // same for z
-        cvm::real ifactx = 1 / factx;
-        cvm::real ifacty = 1 / facty;
-        cvm::real ifactz = 1 / factz;
-
-        // All x components except on x edges
-        li = d * static_cast<size_t>(h); // Skip left slab
-        fact = facty * factz;
-        for (i = 1; i < w - 1; i++) {
-            for (j = 0; j < d; j++) {
-                // full range of y
-                if (j == 1) fact *= ifacty;
-                if (j == d - 1) fact *= facty;
-                LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-                li++;
-                fact *= ifactz;
-                for (k = 1; k < h - 1; k++) {
-                    // full range of z
-                    LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-                    li++;
-                }
-                fact *= factz;
-                LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-                li++;
-            }
+        fact *= factz;
+        LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        li++;
+      }
+    }
+    // Edges along x (x components only)
+    li = 0L;                                    // Follows left slab
+    li2 = static_cast<size_t>(d) * h * (w - 1); // Follows right slab
+    if (periodic[0]) {
+      xm = d * h * (w - 1);
+      xp = d * h;
+      fact = facty * factz;
+      for (j = 0; j < d; j++) {
+        if (j == 1)
+          fact *= ifacty;
+        if (j == d - 1)
+          fact *= facty;
+        LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+        li++;
+        li2++;
+        fact *= ifactz;
+        for (k = 1; k < h - 1; k++) {
+          LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+          LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+          li++;
+          li2++;
         }
-        // Edges along x (x components only)
-        li = 0L; // Follows left slab
-        li2 = static_cast<size_t>(d) * h * (w - 1); // Follows right slab
-        if (periodic[0]) {
-            xm = d * h * (w - 1);
-            xp = d * h;
-            fact = facty * factz;
-            for (j = 0; j < d; j++) {
-                if (j == 1) fact *= ifacty;
-                if (j == d - 1) fact *= facty;
-                LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-                LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-                li++;
-                li2++;
-                fact *= ifactz;
-                for (k = 1; k < h - 1; k++) {
-                    LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-                    LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-                    li++;
-                    li2++;
-                }
-                fact *= factz;
-                LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
-                LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
-                li++;
-                li2++;
-            }
-        } else {
-            xm = -d * h;
-            xp = d * h;
-            fact = facty * factz;
-            for (j = 0; j < d; j++) {
-                if (j == 1) fact *= ifacty;
-                if (j == d - 1) fact *= facty;
-                LA[li] = fact * ffx * (A[li + xp] - A[li]);
-                LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-                li++;
-                li2++;
-                fact *= ifactz;
-                for (k = 1; k < h - 1; k++) {
-                    // x gradient (+ y, z terms of laplacian, calculated below)
-                    LA[li] = fact * ffx * (A[li + xp] - A[li]);
-                    LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-                    li++;
-                    li2++;
-                }
-                fact *= factz;
-                LA[li] = fact * ffx * (A[li + xp] - A[li]);
-                LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
-                li++;
-                li2++;
-            }
+        fact *= factz;
+        LA[li] = fact * ffx * (A[li + xm] + A[li + xp] - 2.0 * A[li]);
+        LA[li2] = fact * ffx * (A[li2 - xp] + A[li2 - xm] - 2.0 * A[li2]);
+        li++;
+        li2++;
+      }
+    } else {
+      xm = -d * h;
+      xp = d * h;
+      fact = facty * factz;
+      for (j = 0; j < d; j++) {
+        if (j == 1)
+          fact *= ifacty;
+        if (j == d - 1)
+          fact *= facty;
+        LA[li] = fact * ffx * (A[li + xp] - A[li]);
+        LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+        li++;
+        li2++;
+        fact *= ifactz;
+        for (k = 1; k < h - 1; k++) {
+          // x gradient (+ y, z terms of laplacian, calculated below)
+          LA[li] = fact * ffx * (A[li + xp] - A[li]);
+          LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+          li++;
+          li2++;
         }
+        fact *= factz;
+        LA[li] = fact * ffx * (A[li + xp] - A[li]);
+        LA[li2] = fact * ffx * (A[li2 + xm] - A[li2]);
+        li++;
+        li2++;
+      }
+    }
 
-        // Now adding all y components
-        // All y components except on y edges
-        li = h; // Skip first column (in front slab)
-        fact = factx * factz;
-        for (i = 0; i < w; i++) {
-            // full range of x
-            if (i == 1) fact *= ifactx;
-            if (i == w - 1) fact *= factx;
-            for (j = 1; j < d - 1; j++) {
-                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-                li++;
-                fact *= ifactz;
-                for (k = 1; k < h - 1; k++) {
-                    LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-                    li++;
-                }
-                fact *= factz;
-                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-                li++;
-            }
-            li += 2 * h; // skip columns in front and back slabs
+    // Now adding all y components
+    // All y components except on y edges
+    li = h; // Skip first column (in front slab)
+    fact = factx * factz;
+    for (i = 0; i < w; i++) {
+      // full range of x
+      if (i == 1)
+        fact *= ifactx;
+      if (i == w - 1)
+        fact *= factx;
+      for (j = 1; j < d - 1; j++) {
+        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        li++;
+        fact *= ifactz;
+        for (k = 1; k < h - 1; k++) {
+          LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+          li++;
         }
-        // Edges along y (y components only)
-        li = 0L; // Follows front slab
-        li2 = h * static_cast<size_t>(d - 1); // Follows back slab
-        if (periodic[1]) {
-            ym = h * (d - 1);
-            yp = h;
-            fact = factx * factz;
-            for (i = 0; i < w; i++) {
-                if (i == 1) fact *= ifactx;
-                if (i == w - 1) fact *= factx;
-                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-                LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-                li++;
-                li2++;
-                fact *= ifactz;
-                for (k = 1; k < h - 1; k++) {
-                    LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-                    LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-                    li++;
-                    li2++;
-                }
-                fact *= factz;
-                LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
-                LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
-                li++;
-                li2++;
-                li += h * static_cast<size_t>(d - 1);
-                li2 += h * static_cast<size_t>(d - 1);
-            }
-        } else {
-            ym = -h;
-            yp = h;
-            fact = factx * factz;
-            for (i = 0; i < w; i++) {
-                if (i == 1) fact *= ifactx;
-                if (i == w - 1) fact *= factx;
-                LA[li] += fact * ffy * (A[li + yp] - A[li]);
-                LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
-                li++;
-                li2++;
-                fact *= ifactz;
-                for (k = 1; k < h - 1; k++) {
-                    // y gradient (+ x, z terms of laplacian, calculated above and below)
-                    LA[li] += fact * ffy * (A[li + yp] - A[li]);
-                    LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
-                    li++;
-                    li2++;
-                }
-                fact *= factz;
-                LA[li] += fact * ffy * (A[li + yp] - A[li]);
-                LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
-                li++;
-                li2++;
-                li += h * static_cast<size_t>(d - 1);
-                li2 += h * static_cast<size_t>(d - 1);
-            }
+        fact *= factz;
+        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        li++;
+      }
+      li += 2 * h; // skip columns in front and back slabs
+    }
+    // Edges along y (y components only)
+    li = 0L;                              // Follows front slab
+    li2 = h * static_cast<size_t>(d - 1); // Follows back slab
+    if (periodic[1]) {
+      ym = h * (d - 1);
+      yp = h;
+      fact = factx * factz;
+      for (i = 0; i < w; i++) {
+        if (i == 1)
+          fact *= ifactx;
+        if (i == w - 1)
+          fact *= factx;
+        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+        li++;
+        li2++;
+        fact *= ifactz;
+        for (k = 1; k < h - 1; k++) {
+          LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+          LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+          li++;
+          li2++;
+        }
+        fact *= factz;
+        LA[li] += fact * ffy * (A[li + ym] + A[li + yp] - 2.0 * A[li]);
+        LA[li2] += fact * ffy * (A[li2 - yp] + A[li2 - ym] - 2.0 * A[li2]);
+        li++;
+        li2++;
+        li += h * static_cast<size_t>(d - 1);
+        li2 += h * static_cast<size_t>(d - 1);
+      }
+    } else {
+      ym = -h;
+      yp = h;
+      fact = factx * factz;
+      for (i = 0; i < w; i++) {
+        if (i == 1)
+          fact *= ifactx;
+        if (i == w - 1)
+          fact *= factx;
+        LA[li] += fact * ffy * (A[li + yp] - A[li]);
+        LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+        li++;
+        li2++;
+        fact *= ifactz;
+        for (k = 1; k < h - 1; k++) {
+          // y gradient (+ x, z terms of laplacian, calculated above and below)
+          LA[li] += fact * ffy * (A[li + yp] - A[li]);
+          LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+          li++;
+          li2++;
         }
+        fact *= factz;
+        LA[li] += fact * ffy * (A[li + yp] - A[li]);
+        LA[li2] += fact * ffy * (A[li2 + ym] - A[li2]);
+        li++;
+        li2++;
+        li += h * static_cast<size_t>(d - 1);
+        li2 += h * static_cast<size_t>(d - 1);
+      }
+    }
 
-        // Now adding all z components
-        // All z components except on z edges
-        li = 1; // Skip first element (in bottom slab)
-        fact = factx * facty;
-        for (i = 0; i < w; i++) {
-            // full range of x
-            if (i == 1) fact *= ifactx;
-            if (i == w - 1) fact *= factx;
-            for (k = 1; k < h - 1; k++) {
-                LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-                li++;
-            }
-            fact *= ifacty;
-            li += 2; // skip edge slabs
-            for (j = 1; j < d - 1; j++) {
-                // full range of y
-                for (k = 1; k < h - 1; k++) {
-                    LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-                    li++;
-                }
-                li += 2; // skip edge slabs
-            }
-            fact *= facty;
-            for (k = 1; k < h - 1; k++) {
-                LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-                li++;
-            }
-            li += 2; // skip edge slabs
+    // Now adding all z components
+    // All z components except on z edges
+    li = 1; // Skip first element (in bottom slab)
+    fact = factx * facty;
+    for (i = 0; i < w; i++) {
+      // full range of x
+      if (i == 1)
+        fact *= ifactx;
+      if (i == w - 1)
+        fact *= factx;
+      for (k = 1; k < h - 1; k++) {
+        LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+        li++;
+      }
+      fact *= ifacty;
+      li += 2; // skip edge slabs
+      for (j = 1; j < d - 1; j++) {
+        // full range of y
+        for (k = 1; k < h - 1; k++) {
+          LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+          li++;
         }
-        // Edges along z (z components onlz)
-        li = 0; // Follows bottom slab
-        li2 = h - 1; // Follows top slab
-        if (periodic[2]) {
-            zm = h - 1;
-            zp = 1;
-            fact = factx * facty;
-            for (i = 0; i < w; i++) {
-                if (i == 1) fact *= ifactx;
-                if (i == w - 1) fact *= factx;
-                LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-                LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
-                li += h;
-                li2 += h;
-                fact *= ifacty;
-                for (j = 1; j < d - 1; j++) {
-                    LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-                    LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
-                    li += h;
-                    li2 += h;
-                }
-                fact *= facty;
-                LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
-                LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
-                li += h;
-                li2 += h;
-            }
-        } else {
-            zm = -1;
-            zp = 1;
-            fact = factx * facty;
-            for (i = 0; i < w; i++) {
-                if (i == 1) fact *= ifactx;
-                if (i == w - 1) fact *= factx;
-                LA[li] += fact * ffz * (A[li + zp] - A[li]);
-                LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
-                li += h;
-                li2 += h;
-                fact *= ifacty;
-                for (j = 1; j < d - 1; j++) {
-                    // z gradient (+ x, y terms of laplacian, calculated above)
-                    LA[li] += fact * ffz * (A[li + zp] - A[li]);
-                    LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
-                    li += h;
-                    li2 += h;
-                }
-                fact *= facty;
-                LA[li] += fact * ffz * (A[li + zp] - A[li]);
-                LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
-                li += h;
-                li2 += h;
-            }
+        li += 2; // skip edge slabs
+      }
+      fact *= facty;
+      for (k = 1; k < h - 1; k++) {
+        LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+        li++;
+      }
+      li += 2; // skip edge slabs
+    }
+    // Edges along z (z components onlz)
+    li = 0;      // Follows bottom slab
+    li2 = h - 1; // Follows top slab
+    if (periodic[2]) {
+      zm = h - 1;
+      zp = 1;
+      fact = factx * facty;
+      for (i = 0; i < w; i++) {
+        if (i == 1)
+          fact *= ifactx;
+        if (i == w - 1)
+          fact *= factx;
+        LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+        LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
+        li += h;
+        li2 += h;
+        fact *= ifacty;
+        for (j = 1; j < d - 1; j++) {
+          LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+          LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
+          li += h;
+          li2 += h;
+        }
+        fact *= facty;
+        LA[li] += fact * ffz * (A[li + zm] + A[li + zp] - 2.0 * A[li]);
+        LA[li2] += fact * ffz * (A[li2 - zp] + A[li2 - zm] - 2.0 * A[li2]);
+        li += h;
+        li2 += h;
+      }
+    } else {
+      zm = -1;
+      zp = 1;
+      fact = factx * facty;
+      for (i = 0; i < w; i++) {
+        if (i == 1)
+          fact *= ifactx;
+        if (i == w - 1)
+          fact *= factx;
+        LA[li] += fact * ffz * (A[li + zp] - A[li]);
+        LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
+        li += h;
+        li2 += h;
+        fact *= ifacty;
+        for (j = 1; j < d - 1; j++) {
+          // z gradient (+ x, y terms of laplacian, calculated above)
+          LA[li] += fact * ffz * (A[li + zp] - A[li]);
+          LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
+          li += h;
+          li2 += h;
         }
+        fact *= facty;
+        LA[li] += fact * ffz * (A[li + zp] - A[li]);
+        LA[li2] += fact * ffz * (A[li2 + zm] - A[li2]);
+        li += h;
+        li2 += h;
+      }
     }
+  }
 }
 
 
@@ -860,798 +903,844 @@ void colvargrid_integrate::asolve(const std::vector<cvm::real> &b, std::vector<c
   return;
 }*/
 
-template<bool initialize_div_supplement>
-void colvargrid_integrate::linewise_laplacian_weighted_precomputed(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA, size_t grid_address) {
-            std::vector<int> neighbor_coordinate(nd);
-            std::vector<int> reference_point_coordinates(nd);
-            std::vector<cvm::real> averaged_normal_vector(nd);
-            cvm::real multiplicity = laplacian_stencil.size();
-            std::vector<int> ix(nd);
-            computation_grid->index(grid_address, ix);
-            for (size_t i = 0; i < laplacian_stencil.size(); i++) {
-                std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-                for (size_t dim = 0; dim < nd; dim++) {
-                    neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
-                }
-                bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
-                cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
-                if (!is_ghost_point) {
-                    LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
-                    // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
-                } else {
-                    computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
-                    LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
-                    // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
-
-                    if (initialize_div_supplement) {
-                        cvm::real div_supplement_term = 0;
-                        averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
-                        for (size_t dim = 0; dim < nd; dim++) {
-                            div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
-                                    widths[dim];
-                        }
-                        div_border_supplement[grid_address] -= div_supplement_term * coefficient;
-                    }
-                }
-            }
+template <bool initialize_div_supplement>
+void colvargrid_integrate::linewise_laplacian_weighted_precomputed(const std::vector<cvm::real> &A,
+                                                                   std::vector<cvm::real> &LA,
+                                                                   size_t grid_address)
+{
+  std::vector<int> neighbor_coordinate(nd);
+  std::vector<int> reference_point_coordinates(nd);
+  std::vector<cvm::real> averaged_normal_vector(nd);
+  cvm::real multiplicity = laplacian_stencil.size();
+  std::vector<int> ix(nd);
+  computation_grid->index(grid_address, ix);
+  for (size_t i = 0; i < laplacian_stencil.size(); i++) {
+    std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+    for (size_t dim = 0; dim < nd; dim++) {
+      neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+    }
+    bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+    cvm::real coefficient = laplacian_coefficients[grid_address * multiplicity + i];
+    if (!is_ghost_point) {
+      LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
+      // laplacian_matrix_test[computation_grid->address(ix) * computation_nt +
+      // computation_grid->address(neighbor_coordinate)] += coefficient;
+    } else {
+      computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+      LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
+      // laplacian_matrix_test[computation_grid->address(ix) * computation_nt +
+      // computation_grid->address(reference_point_coordinates)] += coefficient;
+
+      if (initialize_div_supplement) {
+        cvm::real div_supplement_term = 0;
+        averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
+        for (size_t dim = 0; dim < nd; dim++) {
+          div_supplement_term +=
+              averaged_normal_vector[dim] * neighbor_relative_position[dim] * widths[dim];
+        }
+        div_border_supplement[grid_address] -= div_supplement_term * coefficient;
+      }
+    }
+  }
 }
 
-template<bool initialize_div_supplement>
-void colvargrid_integrate::linewise_laplacian_weighted_otf(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA, size_t grid_address) {
-    std::vector<int> neighbor_coordinate(nd);
-        std::vector<int> reference_point_coordinates(nd);
-        std::vector<cvm::real> averaged_normal_vector(nd);
-        std::vector<int> ix(nd);
-        computation_grid->index(grid_address, ix);
-        cvm::real diagonal_coeff= 0;
-        for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
-
-            std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-            for (size_t dim = 0; dim < nd; dim++) {
-                neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
-            }
+template <bool initialize_div_supplement>
+void colvargrid_integrate::linewise_laplacian_weighted_otf(const std::vector<cvm::real> &A,
+                                                           std::vector<cvm::real> &LA,
+                                                           size_t grid_address)
+{
+  std::vector<int> neighbor_coordinate(nd);
+  std::vector<int> reference_point_coordinates(nd);
+  std::vector<cvm::real> averaged_normal_vector(nd);
+  std::vector<int> ix(nd);
+  computation_grid->index(grid_address, ix);
+  cvm::real diagonal_coeff = 0;
+  for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
+
+    std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+    for (size_t dim = 0; dim < nd; dim++) {
+      neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+    }
 
-            cvm::real coefficient = 0;
+    cvm::real coefficient = 0;
 
-            for (std::vector<int> direction: weight_stencil[i]) {
-                std::vector<int> weight_coordinate = ix;
-                // Initialize with stencil_point instead of size
-                for (size_t n = 0; n < nd && n < direction.size(); n++) {
-                    weight_coordinate[n] += direction[n];
-                }
-                gradients->wrap_detect_edge(weight_coordinate);
-                coefficient += regularized_weights[gradients->address(weight_coordinate)];
-            }
-            coefficient *= weight_counts[i];
-            diagonal_coeff += coefficient;
-            bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
-            if (!is_ghost_point) {
-                LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
-                // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(neighbor_coordinate)] += coefficient;
-            } else {
-                computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
-                LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
-                // laplacian_matrix_test[computation_grid->address(ix) * computation_nt + computation_grid->address(reference_point_coordinates)] += coefficient;
-
-                if (initialize_div_supplement) {
-                    cvm::real div_supplement_term = 0;
-                    averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
-                    for (size_t dim = 0; dim < nd; dim++) {
-                        div_supplement_term += averaged_normal_vector[dim] * neighbor_relative_position[dim] *
-                                widths[dim];
-                    }
-                    div_border_supplement[grid_address] -= div_supplement_term * coefficient;
-                }
-            }
+    for (std::vector<int> direction : weight_stencil[i]) {
+      std::vector<int> weight_coordinate = ix;
+      // Initialize with stencil_point instead of size
+      for (size_t n = 0; n < nd && n < direction.size(); n++) {
+        weight_coordinate[n] += direction[n];
+      }
+      gradients->wrap_detect_edge(weight_coordinate);
+      coefficient += regularized_weights[gradients->address(weight_coordinate)];
+    }
+    coefficient *= weight_counts[i];
+    diagonal_coeff += coefficient;
+    bool is_ghost_point = computation_grid->wrap_detect_edge(neighbor_coordinate);
+    if (!is_ghost_point) {
+      LA[grid_address] += coefficient * A[computation_grid->address(neighbor_coordinate)];
+      // laplacian_matrix_test[computation_grid->address(ix) * computation_nt +
+      // computation_grid->address(neighbor_coordinate)] += coefficient;
+    } else {
+      computation_grid->wrap_to_edge(neighbor_coordinate, reference_point_coordinates);
+      LA[grid_address] += coefficient * A[computation_grid->address(reference_point_coordinates)];
+      // laplacian_matrix_test[computation_grid->address(ix) * computation_nt +
+      // computation_grid->address(reference_point_coordinates)] += coefficient;
+
+      if (initialize_div_supplement) {
+        cvm::real div_supplement_term = 0;
+        averaged_normal_vector = compute_averaged_border_normal_gradient(neighbor_coordinate);
+        for (size_t dim = 0; dim < nd; dim++) {
+          div_supplement_term +=
+              averaged_normal_vector[dim] * neighbor_relative_position[dim] * widths[dim];
         }
-        LA[grid_address] += -diagonal_coeff * A[grid_address];
+        div_border_supplement[grid_address] -= div_supplement_term * coefficient;
+      }
+    }
+  }
+  LA[grid_address] += -diagonal_coeff * A[grid_address];
 }
 
 /// Multiplication by sparse matrix representing Laplacian
 /// NOTE: Laplacian must be symmetric for solving with CG
-template<bool initialize_div_supplement>
-void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A, std::vector<cvm::real> &LA) {
+template <bool initialize_div_supplement>
+void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A,
+                                              std::vector<cvm::real> &LA)
+{
 
-    if (initialize_div_supplement) {
-        div_border_supplement.resize(divergence.size());
-    }
-    for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix); computation_grid->
-         incr(ix)) {
-        LA[computation_grid->address(ix)] = 0;
-        if (initialize_div_supplement)
-            div_border_supplement[computation_grid->address(ix)] = 0;
+  if (initialize_div_supplement) {
+    div_border_supplement.resize(divergence.size());
+  }
+  for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+       computation_grid->incr(ix)) {
+    LA[computation_grid->address(ix)] = 0;
+    if (initialize_div_supplement)
+      div_border_supplement[computation_grid->address(ix)] = 0;
+  }
+  // for testing, uncomment lines involving laplacian_matrix_test, also in
+  // linewise_laplacian_weighted laplacian_matrix_test =
+  // std::vector<cvm::real>(computation_nt*computation_nt, 0);
+  if (m_num_threads == 1) {
+    for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
+      (this->*linewise_laplacian_weighted)(A, LA, grid_address);
     }
-    // for testing, uncomment lines involving laplacian_matrix_test, also in linewise_laplacian_weighted
-    // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
-    if (m_num_threads == 1) {
-        for (size_t grid_address = 0; grid_address < computation_grid->nt; grid_address++) {
-            (this->*linewise_laplacian_weighted)(A, LA, grid_address);
-        }
-    } else {
+  } else {
 #ifdef _OPENMP
 #pragma omp parallel for // schedule(static, 128)
 
-        for (int grid_address_int = 0; grid_address_int < static_cast<int>(computation_grid->nt); grid_address_int++) {
-            (this->*linewise_laplacian_weighted)(A, LA, static_cast<size_t>(grid_address_int));
-        }
+    for (int grid_address_int = 0; grid_address_int < static_cast<int>(computation_grid->nt);
+         grid_address_int++) {
+      (this->*linewise_laplacian_weighted)(A, LA, static_cast<size_t>(grid_address_int));
+    }
 #else
-        cvm::error("multiple threads required in weighted poisson integration, but this binary is not linked "
-            "with a supported threading library.\n");
+    cvm::error(
+        "multiple threads required in weighted poisson integration, but this binary is not linked "
+        "with a supported threading library.\n");
 #endif
-    }
+  }
 }
 
-void colvargrid_integrate::prepare_laplacian_necessary_stencils() {
-    laplacian_stencil.resize(2 * nd + 1);
-    weight_stencil.resize(2 * nd);
-    weight_counts.resize(2 * nd);
-
-    for (size_t dim = 0; dim < nd; dim++) {
-        std::vector<int> relative_position_left(nd, 0);
-        relative_position_left[dim] = -1;
-        std::vector<int> relative_position_right(nd, 0);
-        relative_position_right[dim] = 1;
-        laplacian_stencil[2 * dim] = relative_position_left;
-        laplacian_stencil[2 * dim + 1] = relative_position_right;
-        weight_counts[2 * dim] = 1 / (widths[dim] * widths[dim]) * (1 / std::pow(2, nd - 1));
-        weight_counts[2 * dim + 1] = 1 / (widths[dim] * widths[dim]) * (1 / std::pow(2, nd - 1));
-        weight_stencil[2 * dim].resize(std::pow(2, nd - 1));
-        weight_stencil[2 * dim + 1].resize(std::pow(2, nd - 1));
-
-        for (int weights_to_average_relative_pos = 0; weights_to_average_relative_pos < std::pow(2, nd - 1);
-             weights_to_average_relative_pos++) {
-            std::string base_2 = convert_base_two(weights_to_average_relative_pos, nd - 1);
-            weight_stencil[2 * dim][weights_to_average_relative_pos].resize(nd);
-            weight_stencil[2 * dim + 1][weights_to_average_relative_pos].resize(nd);
-            int off_set = 0;
-            for (size_t k = 0; k < nd; k++) {
-                if (k != dim) {
-                    weight_stencil[2 * dim][weights_to_average_relative_pos][k] = base_2[k + off_set] - '0';
-                    weight_stencil[2 * dim + 1][weights_to_average_relative_pos][k] = base_2[k + off_set] - '0';
-                } else {
-                    off_set = -1;
-                    weight_stencil[2 * dim][weights_to_average_relative_pos][dim] = 0;
-                    weight_stencil[2 * dim + 1][weights_to_average_relative_pos][dim] = 1;
-                }
-            }
+void colvargrid_integrate::prepare_laplacian_necessary_stencils()
+{
+  laplacian_stencil.resize(2 * nd + 1);
+  weight_stencil.resize(2 * nd);
+  weight_counts.resize(2 * nd);
+
+  for (size_t dim = 0; dim < nd; dim++) {
+    std::vector<int> relative_position_left(nd, 0);
+    relative_position_left[dim] = -1;
+    std::vector<int> relative_position_right(nd, 0);
+    relative_position_right[dim] = 1;
+    laplacian_stencil[2 * dim] = relative_position_left;
+    laplacian_stencil[2 * dim + 1] = relative_position_right;
+    weight_counts[2 * dim] = 1 / (widths[dim] * widths[dim]) * (1 / std::pow(2, nd - 1));
+    weight_counts[2 * dim + 1] = 1 / (widths[dim] * widths[dim]) * (1 / std::pow(2, nd - 1));
+    weight_stencil[2 * dim].resize(std::pow(2, nd - 1));
+    weight_stencil[2 * dim + 1].resize(std::pow(2, nd - 1));
+
+    for (int weights_to_average_relative_pos = 0;
+         weights_to_average_relative_pos < std::pow(2, nd - 1); weights_to_average_relative_pos++) {
+      std::string base_2 = convert_base_two(weights_to_average_relative_pos, nd - 1);
+      weight_stencil[2 * dim][weights_to_average_relative_pos].resize(nd);
+      weight_stencil[2 * dim + 1][weights_to_average_relative_pos].resize(nd);
+      int off_set = 0;
+      for (size_t k = 0; k < nd; k++) {
+        if (k != dim) {
+          weight_stencil[2 * dim][weights_to_average_relative_pos][k] = base_2[k + off_set] - '0';
+          weight_stencil[2 * dim + 1][weights_to_average_relative_pos][k] =
+              base_2[k + off_set] - '0';
+        } else {
+          off_set = -1;
+          weight_stencil[2 * dim][weights_to_average_relative_pos][dim] = 0;
+          weight_stencil[2 * dim + 1][weights_to_average_relative_pos][dim] = 1;
         }
+      }
     }
-    laplacian_stencil[2 * nd] = std::vector<int>(nd, 0);
-    // coefficient for the point where we compute the laplacian
-    // is the sum of the stencil's point coefficient. we don't count it in the stencil
+  }
+  laplacian_stencil[2 * nd] = std::vector<int>(nd, 0);
+  // coefficient for the point where we compute the laplacian
+  // is the sum of the stencil's point coefficient. we don't count it in the stencil
 }
 
-void colvargrid_integrate::print_laplacian_preparations() {
-    for (size_t i = 0; i < laplacian_stencil.size(); i++) {
-        std::cout << "Laplacian stencil " << i << " is [";
-        for (size_t j = 0; j < laplacian_stencil[i].size(); ++j) {
-            std::cout << laplacian_stencil[i][j];
-            if (j < laplacian_stencil[i].size() - 1)
-                std::cout << ", ";
-        }
-        std::cout << "]" << std::endl;
-    }
-    std::cout << std::endl;
-    std::cout << "weight stencil" << std::endl;
-    for (size_t i = 0; i < weight_stencil.size(); i++) {
-        std::cout << "Stencil " << i << " is [";
-        for (size_t j = 0; j < weight_stencil[i].size(); ++j) {
-            std::cout << vec_to_string(weight_stencil[i][j]);
-            if (j < weight_stencil[i].size() - 1)
-                std::cout << ", ";
-        }
-        std::cout << "]" << std::endl;
+void colvargrid_integrate::print_laplacian_preparations()
+{
+  for (size_t i = 0; i < laplacian_stencil.size(); i++) {
+    std::cout << "Laplacian stencil " << i << " is [";
+    for (size_t j = 0; j < laplacian_stencil[i].size(); ++j) {
+      std::cout << laplacian_stencil[i][j];
+      if (j < laplacian_stencil[i].size() - 1)
+        std::cout << ", ";
     }
-    std::cout << std::endl;
-    std::cout << "weight_counts" << std::endl;
-    for (size_t i = 0; i < weight_counts.size(); i++) {
-        std::cout << "Stencil " << i << " is [";
-        std::cout << weight_counts[i] << "]" << std::endl;
+    std::cout << "]" << std::endl;
+  }
+  std::cout << std::endl;
+  std::cout << "weight stencil" << std::endl;
+  for (size_t i = 0; i < weight_stencil.size(); i++) {
+    std::cout << "Stencil " << i << " is [";
+    for (size_t j = 0; j < weight_stencil[i].size(); ++j) {
+      std::cout << vec_to_string(weight_stencil[i][j]);
+      if (j < weight_stencil[i].size() - 1)
+        std::cout << ", ";
     }
+    std::cout << "]" << std::endl;
+  }
+  std::cout << std::endl;
+  std::cout << "weight_counts" << std::endl;
+  for (size_t i = 0; i < weight_counts.size(); i++) {
+    std::cout << "Stencil " << i << " is [";
+    std::cout << weight_counts[i] << "]" << std::endl;
+  }
 }
 
-void colvargrid_integrate::prepare_calculations() {
-    if (weighted) {
-        std::vector<int> max_position;
-        std::vector<int> min_position;
-        sorted_counts = {};
-
-        for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
-            size_t count = gradients->samples->value(ix);
-            if (count > 0) {
-                insert_into_sorted_list<size_t>(sorted_counts, count);
-            }
-        }
+void colvargrid_integrate::prepare_calculations()
+{
+  if (weighted) {
+    std::vector<int> max_position;
+    std::vector<int> min_position;
+    sorted_counts = {};
+
+    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
+         gradients->incr(ix)) {
+      size_t count = gradients->samples->value(ix);
+      if (count > 0) {
+        insert_into_sorted_list<size_t>(sorted_counts, count);
+      }
+    }
 
-        upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
-        lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
-        sorted_counts.clear();
-        std::cout << " lower_threshold: " << lower_threshold_count << " upper threshold:" <<
-                upper_threshold_count << std::endl;
-        regularized_weights.resize(gradients->nt);
-        for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
-             gradients->incr(ix)) {
-            regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);
-             }
-        std::size_t required = (laplacian_stencil.size() + 2) * computation_nt * sizeof(cvm::real);
-        double gigabytes = required / (1024.0 * 1024.0 * 1024.0);
-        precompute = gigabytes < 2;
-        std::string print_precompute = precompute? "precomputed; precomputing will use " : "computed on the fly, as precomputing would use ";
-        std::cout << "Laplacian computation will be " << print_precompute << gigabytes << " GB of memory" << std::endl;
-        if (precompute) {
-            laplacian_coefficients.clear();
-            laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size(),0);
-            // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
-            std::vector<int> neighbor_coordinate(nd);
-            std::vector<int> reference_point_coordinates(nd);
-            std::vector<cvm::real> averaged_normal_vector(nd);
-            cvm::real multiplicity = laplacian_stencil.size();
-            // Precalculation of the laplacian coefficient
-            cvm::real diagonal_coeff;
-            for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
-                 computation_grid->incr(ix)) {
-                diagonal_coeff = 0;
-                for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
-                    std::vector<int> neighbor_relative_position = laplacian_stencil[i];
-                    for (size_t dim = 0; dim < nd; dim++) {
-                        neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
-                    }
-                    cvm::real coefficient = 0;
-                    //  --> Calling the function makes the code simpler but takes longer to compute
-                    // coefficient = calculate_weight_sum(ix,weight_stencil[i]);
-                    for (std::vector<int> direction: weight_stencil[i]) {
-                        std::vector<int> weight_coordinate = ix;
-                        // Initialize with stencil_point instead of size
-                        for (size_t n = 0; n < nd && n < direction.size(); n++) {
-                            weight_coordinate[n] += direction[n];
-                        }
-                        gradients->wrap_detect_edge(weight_coordinate);
-                        coefficient += regularized_weights[gradients->address(weight_coordinate)];
-                    }
-                    coefficient *= weight_counts[i];
-                    laplacian_coefficients[computation_grid->address(ix) * multiplicity + i] += coefficient;
-                    diagonal_coeff += coefficient;
-                }
-                laplacian_coefficients[computation_grid->address(ix) * multiplicity + (2 * nd)] += -diagonal_coeff;
+    upper_threshold_count =
+        sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
+    lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
+    sorted_counts.clear();
+    std::cout << " lower_threshold: " << lower_threshold_count
+              << " upper threshold:" << upper_threshold_count << std::endl;
+    regularized_weights.resize(gradients->nt);
+    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
+         gradients->incr(ix)) {
+      regularized_weights[gradients->address(ix)] = get_regularized_weight(ix);
+    }
+    std::size_t required = (laplacian_stencil.size() + 2) * computation_nt * sizeof(cvm::real);
+    double gigabytes = required / (1024.0 * 1024.0 * 1024.0);
+    precompute = gigabytes < 2;
+    std::string print_precompute = precompute ? "precomputed; precomputing will use "
+                                              : "computed on the fly, as precomputing would use ";
+    std::cout << "Laplacian computation will be " << print_precompute << gigabytes
+              << " GB of memory" << std::endl;
+    if (precompute) {
+      laplacian_coefficients.clear();
+      laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size(), 0);
+      // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
+      std::vector<int> neighbor_coordinate(nd);
+      std::vector<int> reference_point_coordinates(nd);
+      std::vector<cvm::real> averaged_normal_vector(nd);
+      cvm::real multiplicity = laplacian_stencil.size();
+      // Precalculation of the laplacian coefficient
+      cvm::real diagonal_coeff;
+      for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
+           computation_grid->incr(ix)) {
+        diagonal_coeff = 0;
+        for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
+          std::vector<int> neighbor_relative_position = laplacian_stencil[i];
+          for (size_t dim = 0; dim < nd; dim++) {
+            neighbor_coordinate[dim] = ix[dim] + neighbor_relative_position[dim];
+          }
+          cvm::real coefficient = 0;
+          //  --> Calling the function makes the code simpler but takes longer to compute
+          // coefficient = calculate_weight_sum(ix,weight_stencil[i]);
+          for (std::vector<int> direction : weight_stencil[i]) {
+            std::vector<int> weight_coordinate = ix;
+            // Initialize with stencil_point instead of size
+            for (size_t n = 0; n < nd && n < direction.size(); n++) {
+              weight_coordinate[n] += direction[n];
             }
+            gradients->wrap_detect_edge(weight_coordinate);
+            coefficient += regularized_weights[gradients->address(weight_coordinate)];
+          }
+          coefficient *= weight_counts[i];
+          laplacian_coefficients[computation_grid->address(ix) * multiplicity + i] += coefficient;
+          diagonal_coeff += coefficient;
         }
+        laplacian_coefficients[computation_grid->address(ix) * multiplicity + (2 * nd)] +=
+            -diagonal_coeff;
+      }
     }
+  }
 }
 
-cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix) {
-    cvm::real regularized_weight;
-    size_t count = gradients->samples->value(ix);
-    if (count < lower_threshold_count) {
-        regularized_weight = lower_threshold_count;
-    } else if (count > upper_threshold_count) {
-        regularized_weight = upper_threshold_count;
-    } else {
-        regularized_weight = count;
-    }
-    return regularized_weight;
+cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix)
+{
+  cvm::real regularized_weight;
+  size_t count = gradients->samples->value(ix);
+  if (count < lower_threshold_count) {
+    regularized_weight = lower_threshold_count;
+  } else if (count > upper_threshold_count) {
+    regularized_weight = upper_threshold_count;
+  } else {
+    regularized_weight = count;
+  }
+  return regularized_weight;
 }
 
-void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix) {
-    // F.resize(nd);
-
-    size_t count = get_grad(F, ix);
-    float multiplier = 1;
-    if (count < min_count_F) {
-        multiplier = 0;
-    } else if (count < max_count_F) {
-        multiplier = (count - min_count_F) / (max_count_F - min_count_F);
-    }
-    for (size_t i = 0; i < nd; i++) {
-        F[i] = multiplier * F[i];
-    }
+void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix)
+{
+  // F.resize(nd);
+
+  size_t count = get_grad(F, ix);
+  float multiplier = 1;
+  if (count < min_count_F) {
+    multiplier = 0;
+  } else if (count < max_count_F) {
+    multiplier = (count - min_count_F) / (max_count_F - min_count_F);
+  }
+  for (size_t i = 0; i < nd; i++) {
+    F[i] = multiplier * F[i];
+  }
 }
 
 std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradient(
-    std::vector<int> virtual_point_coordinates) {
-    // bool test = virtual_point_coordinates[0] == 129 && virtual_point_coordinates[1] == 69;
-    std::vector<int> reference_point_coordinates(nd, 0); // Initialize with correct size
-    gradients->wrap_to_edge(virtual_point_coordinates, reference_point_coordinates);
-    std::vector<int> directions_to_average_along;
-    std::vector<bool> normal_directions(nd);
-    for (size_t i = 0; i < nd; i++) {
-        if ((0 <= virtual_point_coordinates[i] && virtual_point_coordinates[i] < computation_nx[i]) || periodic[i]) {
-            directions_to_average_along.push_back(i);
-            normal_directions[i] = false;
-        } else {
-            normal_directions[i] = true;
-        }
-    }
-    // Find the positions of the gradients to average
-    std::vector<std::vector<int> > gradients_to_average_relative_positions;
-    if (directions_to_average_along.size() == 0) {
-        std::vector<int> zero_vector(nd, 0);
-        gradients_to_average_relative_positions.push_back(zero_vector);
+    std::vector<int> virtual_point_coordinates)
+{
+  // bool test = virtual_point_coordinates[0] == 129 && virtual_point_coordinates[1] == 69;
+  std::vector<int> reference_point_coordinates(nd, 0); // Initialize with correct size
+  gradients->wrap_to_edge(virtual_point_coordinates, reference_point_coordinates);
+  std::vector<int> directions_to_average_along;
+  std::vector<bool> normal_directions(nd);
+  for (size_t i = 0; i < nd; i++) {
+    if ((0 <= virtual_point_coordinates[i] && virtual_point_coordinates[i] < computation_nx[i]) ||
+        periodic[i]) {
+      directions_to_average_along.push_back(i);
+      normal_directions[i] = false;
     } else {
-        for (int i = 0; i < pow(2, directions_to_average_along.size()); i++) {
-            std::vector<int> gradient_to_average_relative_position(nd, 0);
-            std::string binary = convert_base_two(i, directions_to_average_along.size());
-            for (size_t bit_position = 0; bit_position < directions_to_average_along.size(); bit_position++) {
-                gradient_to_average_relative_position[directions_to_average_along[bit_position]] =
-                        binary[bit_position] - '0';
-            }
-            gradients_to_average_relative_positions.push_back(gradient_to_average_relative_position);
-        }
+      normal_directions[i] = true;
     }
-
-    // compute the averaged bordered normal gradient
-    std::vector<cvm::real> averaged_bordered_normal_gradient(nd, 0);
-    // averaging the gradients
-    for (size_t i = 0; i < gradients_to_average_relative_positions.size(); i++) {
-        std::vector<int> gradient_position(reference_point_coordinates); // Initialize with reference_point_coordinates
-        // if (test){
-        //   std::cout<< "gradient_position: " << vec_to_string(gradient_position) << std::endl;
-        //   std::cout << vec_to_string(gradients_to_average_relative_positions[i]) << std::endl;
-        // }
-        for (size_t j = 0; j < nd; j++) {
-            gradient_position[j] += gradients_to_average_relative_positions[i][j];
-        }
-        std::vector<cvm::real> gradient(nd); // Initialize with correct size
-        get_regularized_F(gradient, gradient_position);
-        for (size_t j = 0; j < nd; j++) {
-            averaged_bordered_normal_gradient[j] += gradient[j];
-        }
+  }
+  // Find the positions of the gradients to average
+  std::vector<std::vector<int>> gradients_to_average_relative_positions;
+  if (directions_to_average_along.size() == 0) {
+    std::vector<int> zero_vector(nd, 0);
+    gradients_to_average_relative_positions.push_back(zero_vector);
+  } else {
+    for (int i = 0; i < pow(2, directions_to_average_along.size()); i++) {
+      std::vector<int> gradient_to_average_relative_position(nd, 0);
+      std::string binary = convert_base_two(i, directions_to_average_along.size());
+      for (size_t bit_position = 0; bit_position < directions_to_average_along.size();
+           bit_position++) {
+        gradient_to_average_relative_position[directions_to_average_along[bit_position]] =
+            binary[bit_position] - '0';
+      }
+      gradients_to_average_relative_positions.push_back(gradient_to_average_relative_position);
     }
-    // only keep the normal directions and average
+  }
 
+  // compute the averaged bordered normal gradient
+  std::vector<cvm::real> averaged_bordered_normal_gradient(nd, 0);
+  // averaging the gradients
+  for (size_t i = 0; i < gradients_to_average_relative_positions.size(); i++) {
+    std::vector<int> gradient_position(
+        reference_point_coordinates); // Initialize with reference_point_coordinates
+    // if (test){
+    //   std::cout<< "gradient_position: " << vec_to_string(gradient_position) << std::endl;
+    //   std::cout << vec_to_string(gradients_to_average_relative_positions[i]) << std::endl;
+    // }
     for (size_t j = 0; j < nd; j++) {
-        if (!normal_directions[j]) {
-            averaged_bordered_normal_gradient[j] = 0;
-        }
-        averaged_bordered_normal_gradient[j] /= gradients_to_average_relative_positions.size();
+      gradient_position[j] += gradients_to_average_relative_positions[i][j];
+    }
+    std::vector<cvm::real> gradient(nd); // Initialize with correct size
+    get_regularized_F(gradient, gradient_position);
+    for (size_t j = 0; j < nd; j++) {
+      averaged_bordered_normal_gradient[j] += gradient[j];
+    }
+  }
+  // only keep the normal directions and average
+
+  for (size_t j = 0; j < nd; j++) {
+    if (!normal_directions[j]) {
+      averaged_bordered_normal_gradient[j] = 0;
     }
+    averaged_bordered_normal_gradient[j] /= gradients_to_average_relative_positions.size();
+  }
 
-    return averaged_bordered_normal_gradient;
+  return averaged_bordered_normal_gradient;
 }
 
-std::string colvargrid_integrate::convert_base_three(int n) {
-    std::string result = "";
-    // Convert to base 3
-    while (n > 0) {
-        int remainder = n % 3;
-        result.push_back('0' + remainder);
-        n /= 3;
-    }
+std::string colvargrid_integrate::convert_base_three(int n)
+{
+  std::string result = "";
+  // Convert to base 3
+  while (n > 0) {
+    int remainder = n % 3;
+    result.push_back('0' + remainder);
+    n /= 3;
+  }
 
-    // Handle the case where n is 0
-    if (result.empty()) {
-        result = "0";
-    }
+  // Handle the case where n is 0
+  if (result.empty()) {
+    result = "0";
+  }
 
-    // Reverse the string (since we built it from right to left)
-    reverse(result.begin(), result.end());
+  // Reverse the string (since we built it from right to left)
+  reverse(result.begin(), result.end());
 
-    // Pad with leading zeros if necessary
-    while (result.size() < nd) {
-        result = "0" + result;
-    }
+  // Pad with leading zeros if necessary
+  while (result.size() < nd) {
+    result = "0" + result;
+  }
 
-    // Truncate if the result has more digits than requested
-    if (result.size() > nd) {
-        result = result.substr(result.size() - nd);
-    }
-    return result;
+  // Truncate if the result has more digits than requested
+  if (result.size() > nd) {
+    result = result.substr(result.size() - nd);
+  }
+  return result;
 }
 
-std::string colvargrid_integrate::convert_base_two(int n, size_t length) {
-    std::string result = "";
+std::string colvargrid_integrate::convert_base_two(int n, size_t length)
+{
+  std::string result = "";
 
-    // Convert to base 2
-    while (n > 0) {
-        int remainder = n % 2;
-        result.push_back('0' + remainder);
-        n /= 2;
-    }
+  // Convert to base 2
+  while (n > 0) {
+    int remainder = n % 2;
+    result.push_back('0' + remainder);
+    n /= 2;
+  }
 
-    // Handle the case where n is 0
-    if (result.empty()) {
-        result = "0";
-    }
+  // Handle the case where n is 0
+  if (result.empty()) {
+    result = "0";
+  }
 
-    // Reverse the string (since we built it from right to left)
-    reverse(result.begin(), result.end());
+  // Reverse the string (since we built it from right to left)
+  reverse(result.begin(), result.end());
 
-    // Pad with leading zeros if necessary
-    while (result.size() < length) {
-        result = "0" + result;
-    }
+  // Pad with leading zeros if necessary
+  while (result.size() < length) {
+    result = "0" + result;
+  }
 
-    // Truncate if the result has more digits than requested
-    if (result.size() > length) {
-        result = result.substr(result.size() - length);
-    }
-    return result;
+  // Truncate if the result has more digits than requested
+  if (result.size() > length) {
+    result = result.substr(result.size() - length);
+  }
+  return result;
 }
 
 
 void colvargrid_integrate::nr_linbcg_sym(const bool weighted, const std::vector<cvm::real> &b,
                                          std::vector<cvm::real> &x, const cvm::real &tol,
-                                         const int itmax, int &iter, cvm::real &err) {
-    cvm::real ak, akden, bk, bkden, bknum, bnrm;
-    const cvm::real EPS = 1.0e-14;
-    int j;
-    std::vector<cvm::real> p(computation_nt), r(computation_nt), z(computation_nt);
-    typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
-                                                       std::vector<double> &);
-    func_pointer atimes =
-            weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
-    linewise_laplacian_weighted =
-            precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<false> :
-    &colvargrid_integrate::linewise_laplacian_weighted_otf<false>;
-    iter = 0;
-    (this->*atimes)(x, r);
-    for (j = 0; j < int(computation_nt); j++) {
-        r[j] = b[j] - r[j];
+                                         const int itmax, int &iter, cvm::real &err)
+{
+  cvm::real ak, akden, bk, bkden, bknum, bnrm;
+  const cvm::real EPS = 1.0e-14;
+  int j;
+  std::vector<cvm::real> p(computation_nt), r(computation_nt), z(computation_nt);
+  typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
+                                                     std::vector<double> &);
+  func_pointer atimes = weighted ? &colvargrid_integrate::laplacian_weighted<false>
+                                 : &colvargrid_integrate::laplacian;
+  linewise_laplacian_weighted =
+      precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<false>
+                 : &colvargrid_integrate::linewise_laplacian_weighted_otf<false>;
+  iter = 0;
+  (this->*atimes)(x, r);
+  for (j = 0; j < int(computation_nt); j++) {
+    r[j] = b[j] - r[j];
+  }
+  bnrm = l2norm(b);
+  if (bnrm < EPS) {
+    return; // Target is zero, will break relative error calc
+  }
+  //   asolve(r,z); // precon
+  bkden = 1.0;
+  while (iter < itmax) {
+    ++iter;
+    for (bknum = 0.0, j = 0; j < int(computation_nt); j++) {
+      bknum += r[j] * r[j]; // precon: z[j]*r[j]
     }
-    bnrm = l2norm(b);
-    if (bnrm < EPS) {
-        return; // Target is zero, will break relative error calc
+    if (iter == 1) {
+      for (j = 0; j < int(computation_nt); j++) {
+        p[j] = r[j]; // precon: p[j] = z[j]
+      }
+    } else {
+      bk = bknum / bkden;
+      for (j = 0; j < int(computation_nt); j++) {
+        p[j] = bk * p[j] + r[j]; // precon:  bk*p[j] + z[j]
+      }
     }
-    //   asolve(r,z); // precon
-    bkden = 1.0;
-    while (iter < itmax) {
-        ++iter;
-        for (bknum = 0.0, j = 0; j < int(computation_nt); j++) {
-            bknum += r[j] * r[j]; // precon: z[j]*r[j]
-        }
-        if (iter == 1) {
-            for (j = 0; j < int(computation_nt); j++) {
-                p[j] = r[j]; // precon: p[j] = z[j]
-            }
-        } else {
-            bk = bknum / bkden;
-            for (j = 0; j < int(computation_nt); j++) {
-                p[j] = bk * p[j] + r[j]; // precon:  bk*p[j] + z[j]
-            }
-        }
-        bkden = bknum;
-        (this->*atimes)(p, z);
-        for (akden = 0.0, j = 0; j < int(computation_nt); j++) {
-            akden += z[j] * p[j];
-        }
-        ak = bknum / akden;
-        for (j = 0; j < int(computation_nt); j++) {
-            x[j] += ak * p[j];
-            r[j] -= ak * z[j];
-        }
-        //     asolve(r,z);  // precon
-        err = l2norm(r) / bnrm;
-        // if (cvm::debug())
-        std::cout << "iter=" << std::setw(4) << iter + 1 << std::setw(12) << err << std::endl;
-        if (err <= tol)
-            break;
+    bkden = bknum;
+    (this->*atimes)(p, z);
+    for (akden = 0.0, j = 0; j < int(computation_nt); j++) {
+      akden += z[j] * p[j];
+    }
+    ak = bknum / akden;
+    for (j = 0; j < int(computation_nt); j++) {
+      x[j] += ak * p[j];
+      r[j] -= ak * z[j];
     }
+    //     asolve(r,z);  // precon
+    err = l2norm(r) / bnrm;
+    // if (cvm::debug())
+    std::cout << "iter=" << std::setw(4) << iter + 1 << std::setw(12) << err << std::endl;
+    if (err <= tol)
+      break;
+  }
 }
 
 // --- ADAM Optimizer ---
-void colvargrid_integrate::optimize_adam(bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
-                                         const cvm::real &tol, const int itmax, int &iter, cvm::real &err
-) {
-    cvm::real bnrm;
-    const cvm::real EPS = 1.0e-14;
-    int j;
-    std::vector<cvm::real> r(computation_nt, 0);
-    x = std::vector<cvm::real>(computation_nt, 0);
-    typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
-                                                       std::vector<double> &);
-    func_pointer atimes =
-            weighted ? &colvargrid_integrate::laplacian_weighted<false> : &colvargrid_integrate::laplacian;
-    linewise_laplacian_weighted =
-            precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<false> :
-    &colvargrid_integrate::linewise_laplacian_weighted_otf<false>;
-    std::vector<cvm::real> m(computation_nt, 0.0); // First moment vector
-    std::vector<cvm::real> v(computation_nt, 0.0); // Second moment vector
-    std::vector<cvm::real> v_hat_sqrt_eps(computation_nt);
-    cvm::real alpha = 2; // Learning rate
-    cvm::real beta1 = 0.9;
-    cvm::real beta2 = 0.999;
-    cvm::real epsilon = 1e-8;
-    cvm::real beta1_t = 1.0; // beta1^t
-    cvm::real beta2_t = 1.0; // beta2^t
-    cvm::real average_err = 0.0;
-
-    r = std::vector<cvm::real>(computation_nt, 0.0);
+void colvargrid_integrate::optimize_adam(bool weighted, const std::vector<cvm::real> &b,
+                                         std::vector<cvm::real> &x, const cvm::real &tol,
+                                         const int itmax, int &iter, cvm::real &err)
+{
+  cvm::real bnrm;
+  const cvm::real EPS = 1.0e-14;
+  int j;
+  std::vector<cvm::real> r(computation_nt, 0);
+  x = std::vector<cvm::real>(computation_nt, 0);
+  typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
+                                                     std::vector<double> &);
+  func_pointer atimes = weighted ? &colvargrid_integrate::laplacian_weighted<false>
+                                 : &colvargrid_integrate::laplacian;
+  linewise_laplacian_weighted =
+      precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<false>
+                 : &colvargrid_integrate::linewise_laplacian_weighted_otf<false>;
+  std::vector<cvm::real> m(computation_nt, 0.0); // First moment vector
+  std::vector<cvm::real> v(computation_nt, 0.0); // Second moment vector
+  std::vector<cvm::real> v_hat_sqrt_eps(computation_nt);
+  cvm::real alpha = 2; // Learning rate
+  cvm::real beta1 = 0.9;
+  cvm::real beta2 = 0.999;
+  cvm::real epsilon = 1e-8;
+  cvm::real beta1_t = 1.0; // beta1^t
+  cvm::real beta2_t = 1.0; // beta2^t
+  cvm::real average_err = 0.0;
+
+  r = std::vector<cvm::real>(computation_nt, 0.0);
+  (this->*atimes)(x, r);
+  for (j = 0; j < int(computation_nt); j++) {
+    // std::cout << x[j] << "  " << r[j] << "  " << b[j] << std::endl;
+    r[j] = -r[j] + b[j];
+  }
+  bnrm = l2norm(b);
+  if (bnrm < EPS) {
+    return; // Target is zero, will break relative error calc
+  }
+  //   asolve(r,z); // precon
+  bnrm = l2norm(b);
+  err = l2norm(r) / bnrm;
+  std::cout << "Initial Loss: " << std::fixed << std::setprecision(8) << err << std::endl;
+
+  std::vector<cvm::real> grad(computation_nt, 0.0);
+  for (iter = 1; iter <= itmax; ++iter) {
     (this->*atimes)(x, r);
     for (j = 0; j < int(computation_nt); j++) {
-        // std::cout << x[j] << "  " << r[j] << "  " << b[j] << std::endl;
-        r[j] = -r[j] + b[j];
+      r[j] = b[j] - r[j];
     }
-    bnrm = l2norm(b);
-    if (bnrm < EPS) {
-        return; // Target is zero, will break relative error calc
+    // don't forget to update to substract
+
+
+    beta1_t *= beta1;
+    beta2_t *= beta2;
+
+    for (j = 0; j < static_cast<int>(computation_nt); j++) {
+      // Update biased first moment estimate
+      // m_t = beta1 * m_{t-1} + (1 - beta1) * g_t
+
+      m[j] = beta1 * m[j] + (1 - beta1) * r[j];
+      const cvm::real grad_sq_j = r[j] * r[j];
+      v[j] = beta2 * v[j] + (1 - beta2) * grad_sq_j;
+      const cvm::real m_hat_j = m[j] / (1 - beta1_t);
+      const cvm::real v_hat_j = v[j] / (1 - beta2_t);
+      v_hat_sqrt_eps[j] = std::sqrt(v_hat_j) + epsilon;
+      const cvm::real update_term_j = m_hat_j / v_hat_sqrt_eps[j];
+      // if (j==1250)
+      //   std::cout << x[j] << "  " << r[j] << "  " << update_term_j << std::endl;
+      x[j] -= alpha * update_term_j;
     }
-    //   asolve(r,z); // precon
-    bnrm = l2norm(b);
-    err = l2norm(r) / bnrm;
-    std::cout << "Initial Loss: " << std::fixed << std::setprecision(8) << err << std::endl;
-
-    std::vector<cvm::real> grad(computation_nt, 0.0);
-    for (iter = 1; iter <= itmax; ++iter) {
-        (this->*atimes)(x, r);
-        for (j = 0; j < int(computation_nt); j++) {
-            r[j] = b[j] - r[j];
-        }
-        //don't forget to update to substract
-
-
-        beta1_t *= beta1;
-        beta2_t *= beta2;
-
-        for (j = 0; j < static_cast<int>(computation_nt); j++) {
-            // Update biased first moment estimate
-            // m_t = beta1 * m_{t-1} + (1 - beta1) * g_t
-
-            m[j] = beta1 * m[j] + (1 - beta1) * r[j];
-            const cvm::real grad_sq_j = r[j] * r[j];
-            v[j] = beta2 * v[j] + (1 - beta2) * grad_sq_j;
-            const cvm::real m_hat_j = m[j] / (1 - beta1_t);
-            const cvm::real v_hat_j = v[j] / (1 - beta2_t);
-            v_hat_sqrt_eps[j] = std::sqrt(v_hat_j) + epsilon;
-            const cvm::real update_term_j = m_hat_j / v_hat_sqrt_eps[j];
-            // if (j==1250)
-            //   std::cout << x[j] << "  " << r[j] << "  " << update_term_j << std::endl;
-            x[j] -= alpha * update_term_j;
-        }
-        cvm::real current_err = l2norm(r) / bnrm;
-        average_err += current_err;
-        // Calculate and print loss
-        if (iter % 10 == 0 || iter == 1) {
-            std::cout << "Iteration " << iter << ", Loss: " << std::fixed << std::setprecision(8) << current_err <<
-                    std::endl;
-            if (current_err < tol && iter > 10) {
-                // t > 10 to avoid early stopping
-                std::cout << "Converged " << std::endl;
-                err = current_err;
-                break;
-            }
-            if (average_err / 10.0 > err) {
-                alpha *= 0.95;
-            }
-            err = current_err;
-            average_err = 0.0;
-        }
+    cvm::real current_err = l2norm(r) / bnrm;
+    average_err += current_err;
+    // Calculate and print loss
+    if (iter % 10 == 0 || iter == 1) {
+      std::cout << "Iteration " << iter << ", Loss: " << std::fixed << std::setprecision(8)
+                << current_err << std::endl;
+      if (current_err < tol && iter > 10) {
+        // t > 10 to avoid early stopping
+        std::cout << "Converged " << std::endl;
+        err = current_err;
+        break;
+      }
+      if (average_err / 10.0 > err) {
+        alpha *= 0.95;
+      }
+      err = current_err;
+      average_err = 0.0;
     }
+  }
 }
 
-void colvargrid_integrate::extrapolate_potential() {
-    for (std::vector<int> ix = new_index(); index_ok(ix);
-         incr(ix)) {
-        std::vector<int> corresponding_index_in_small_grid = ix;
-        for (size_t i = 0; i < nd; i++) {
-            if (!periodic[i]) {
-                corresponding_index_in_small_grid[i] = ix[i] - 1;
-            }
-        }
-        std::vector<int> reference_index_in_small_grid(nd, 0);
-        bool need_to_extrapolate =
-                computation_grid->wrap_to_edge(corresponding_index_in_small_grid, reference_index_in_small_grid);
-        cvm::real potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
-        std::vector<cvm::real> relative_position(nd, 0);
-
-        if (need_to_extrapolate) {
-            for (size_t i = 0; i < nd; i++) {
-                relative_position[i] = corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
-            }
-            std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradient(
-                corresponding_index_in_small_grid);
-            for (size_t i = 0; i < nd; i++) {
-                potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
-            }
-        }
-        data[address(ix)] = potential_value;
+void colvargrid_integrate::extrapolate_potential()
+{
+  for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
+    std::vector<int> corresponding_index_in_small_grid = ix;
+    for (size_t i = 0; i < nd; i++) {
+      if (!periodic[i]) {
+        corresponding_index_in_small_grid[i] = ix[i] - 1;
+      }
     }
+    std::vector<int> reference_index_in_small_grid(nd, 0);
+    bool need_to_extrapolate = computation_grid->wrap_to_edge(corresponding_index_in_small_grid,
+                                                              reference_index_in_small_grid);
+    cvm::real potential_value =
+        computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
+    std::vector<cvm::real> relative_position(nd, 0);
+
+    if (need_to_extrapolate) {
+      for (size_t i = 0; i < nd; i++) {
+        relative_position[i] =
+            corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
+      }
+      std::vector<cvm::real> averaged_normal_vector =
+          compute_averaged_border_normal_gradient(corresponding_index_in_small_grid);
+      for (size_t i = 0; i < nd; i++) {
+        potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
+      }
+    }
+    data[address(ix)] = potential_value;
+  }
 };
-// In reality, we don't actually need to do that we can just use normal extrapolate, though it's not coherent
-void colvargrid_integrate::extrapolate_potential_unweighted() {
-    for (std::vector<int> ix = new_index(); index_ok(ix);
-         incr(ix)) {
-        std::vector<int> corresponding_index_in_small_grid(ix);
-        for (size_t i = 0; i < nd; i++) {
-            if (!periodic[i]) {
-                corresponding_index_in_small_grid[i] = ix[i] - 1;
-            }
+// In reality, we don't actually need to do that we can just use normal extrapolate, though it's not
+// coherent
+void colvargrid_integrate::extrapolate_potential_unweighted()
+{
+  for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
+    std::vector<int> corresponding_index_in_small_grid(ix);
+    for (size_t i = 0; i < nd; i++) {
+      if (!periodic[i]) {
+        corresponding_index_in_small_grid[i] = ix[i] - 1;
+      }
+    }
+    std::vector<int> reference_index_in_small_grid(nd, 0);
+    bool need_to_extrapolate = computation_grid->wrap_to_edge(corresponding_index_in_small_grid,
+                                                              reference_index_in_small_grid);
+    std::vector<cvm::real> relative_position(nd, 0);
+    cvm::real potential_value =
+        computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
+    double only_one = 0;
+    std::vector<int> reference_index_in_small_grid_maybe(reference_index_in_small_grid);
+    if (need_to_extrapolate) {
+      for (size_t i = 0; i < nd; i++) {
+        relative_position[i] =
+            corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
+        only_one += std::abs(relative_position[i]);
+        if (relative_position[i] != 0) {
+          reference_index_in_small_grid_maybe[i] -= relative_position[i];
         }
-        std::vector<int> reference_index_in_small_grid(nd, 0);
-        bool need_to_extrapolate =
-                computation_grid->wrap_to_edge(corresponding_index_in_small_grid, reference_index_in_small_grid);
-        std::vector<cvm::real> relative_position(nd, 0);
-        cvm::real potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
-        double only_one = 0;
-        std::vector<int> reference_index_in_small_grid_maybe(reference_index_in_small_grid);
-        if (need_to_extrapolate) {
-            for (size_t i = 0; i < nd; i++) {
-                relative_position[i] = corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
-                only_one += std::abs(relative_position[i]);
-                if (relative_position[i] !=0) {
-                    reference_index_in_small_grid_maybe[i] -= relative_position[i];
-                }
-            }
-            bool two_or_more = only_one > 1;
-            if (!two_or_more){
-                potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid_maybe)];
-                std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradient_classic(
-                   corresponding_index_in_small_grid);
-                for (size_t i = 0; i < nd; i++) {
-                    potential_value += averaged_normal_vector[i] * relative_position[i] * 2 * widths[i];
-                }
-            }
-            else {
-                potential_value = computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
-                std::vector<cvm::real> averaged_normal_vector = compute_averaged_border_normal_gradient(
-                   corresponding_index_in_small_grid);
-                for (size_t i = 0; i < nd; i++) {
-                    potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
-                }
-            }
+      }
+      bool two_or_more = only_one > 1;
+      if (!two_or_more) {
+        potential_value =
+            computation_grid->data[computation_grid->address(reference_index_in_small_grid_maybe)];
+        std::vector<cvm::real> averaged_normal_vector =
+            compute_averaged_border_normal_gradient_classic(corresponding_index_in_small_grid);
+        for (size_t i = 0; i < nd; i++) {
+          potential_value += averaged_normal_vector[i] * relative_position[i] * 2 * widths[i];
         }
-        data[address(ix)] = potential_value;
+      } else {
+        potential_value =
+            computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
+        std::vector<cvm::real> averaged_normal_vector =
+            compute_averaged_border_normal_gradient(corresponding_index_in_small_grid);
+        for (size_t i = 0; i < nd; i++) {
+          potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
         }
+      }
+    }
+    data[address(ix)] = potential_value;
+  }
 };
 
-std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradient_classic(const std::vector<int> & ix0) {
-    //TODO: maybe do it while computing the div and store it in a vector<vector<real>>>
-    std::vector<int> ix(ix0);
-    std::vector<cvm::real> averaged_gradient(nd, 0);
-    if (nd == 2) {
-        std::vector<cvm::real> g00(2,0), g01(2,0), g10(2,0), g11(2,0);
-        ix[0] = ix0[0] + 1;
-        get_grad(g10, ix);
-        ix[1] = ix0[1] + 1;
-        get_grad(g11, ix);
-        ix[0] = ix0[0];
-        get_grad(g01, ix);
-
-        if ((ix0[0] == 0 || ix0[0] == nx[0]) && !periodic[0]) {
-            averaged_gradient[0] =  (g10[0] + g00[0] + g11[0] + g01[0]);
-        } else if ((ix0[1] == 0 || ix0[1] == nx[1]) && !periodic[1]) {
-            averaged_gradient[1] += (g01[1] + g00[1] + g11[1] + g10[1]);
-        }
+std::vector<cvm::real>
+colvargrid_integrate::compute_averaged_border_normal_gradient_classic(const std::vector<int> &ix0)
+{
+  // TODO: maybe do it while computing the div and store it in a vector<vector<real>>>
+  std::vector<int> ix(ix0);
+  std::vector<cvm::real> averaged_gradient(nd, 0);
+  if (nd == 2) {
+    std::vector<cvm::real> g00(2, 0), g01(2, 0), g10(2, 0), g11(2, 0);
+    ix[0] = ix0[0] + 1;
+    get_grad(g10, ix);
+    ix[1] = ix0[1] + 1;
+    get_grad(g11, ix);
+    ix[0] = ix0[0];
+    get_grad(g01, ix);
+
+    if ((ix0[0] == 0 || ix0[0] == nx[0]) && !periodic[0]) {
+      averaged_gradient[0] = (g10[0] + g00[0] + g11[0] + g01[0]);
+    } else if ((ix0[1] == 0 || ix0[1] == nx[1]) && !periodic[1]) {
+      averaged_gradient[1] += (g01[1] + g00[1] + g11[1] + g10[1]);
     }
-    else if (nd ==3) {
-        std::vector<cvm::real> g000(3, 0.0), g001(3, 0.0), g010(3, 0.0), g011(3, 0.0);
-        std::vector<cvm::real> g100(3, 0.0), g101(3, 0.0), g110(3, 0.0), g111(3, 0.0);
+  } else if (nd == 3) {
+    std::vector<cvm::real> g000(3, 0.0), g001(3, 0.0), g010(3, 0.0), g011(3, 0.0);
+    std::vector<cvm::real> g100(3, 0.0), g101(3, 0.0), g110(3, 0.0), g111(3, 0.0);
 
-        // Start at ix0
-        ix[0] = ix0[0];
-        ix[1] = ix0[1];
-        ix[2] = ix0[2];
+    // Start at ix0
+    ix[0] = ix0[0];
+    ix[1] = ix0[1];
+    ix[2] = ix0[2];
 
-        // Fill the 8 corners, shifting with +1
-        get_grad(g000, ix);            // (0,0,0)
+    // Fill the 8 corners, shifting with +1
+    get_grad(g000, ix); // (0,0,0)
 
-        ix[2] = ix0[2] + 1;
-        get_grad(g001, ix);            // (0,0,1)
+    ix[2] = ix0[2] + 1;
+    get_grad(g001, ix); // (0,0,1)
 
-        ix[1] = ix0[1] + 1;
-        ix[2] = ix0[2];
-        get_grad(g011, ix);            // (0,1,1)
+    ix[1] = ix0[1] + 1;
+    ix[2] = ix0[2];
+    get_grad(g011, ix); // (0,1,1)
 
-        ix[2] = ix0[2] - 1 + 1; // or reset properly
-        ix[2] = ix0[2];
-        get_grad(g010, ix);            // (0,1,0)
+    ix[2] = ix0[2] - 1 + 1; // or reset properly
+    ix[2] = ix0[2];
+    get_grad(g010, ix); // (0,1,0)
 
-        ix[0] = ix0[0] + 1;
-        ix[1] = ix0[1];
-        ix[2] = ix0[2];
-        get_grad(g100, ix);            // (1,0,0)
+    ix[0] = ix0[0] + 1;
+    ix[1] = ix0[1];
+    ix[2] = ix0[2];
+    get_grad(g100, ix); // (1,0,0)
 
-        ix[2] = ix0[2] + 1;
-        get_grad(g101, ix);            // (1,0,1)
+    ix[2] = ix0[2] + 1;
+    get_grad(g101, ix); // (1,0,1)
 
-        ix[1] = ix0[1] + 1;
-        ix[2] = ix0[2];
-        get_grad(g111, ix);            // (1,1,1)
+    ix[1] = ix0[1] + 1;
+    ix[2] = ix0[2];
+    get_grad(g111, ix); // (1,1,1)
 
-        ix[2] = ix0[2] - 1 + 1; // ensure reset
-        ix[2] = ix0[2];
-        get_grad(g110, ix);            // (1,1,0)
+    ix[2] = ix0[2] - 1 + 1; // ensure reset
+    ix[2] = ix0[2];
+    get_grad(g110, ix); // (1,1,0)
 
-        if ((ix0[0] == 0 || ix0[0] == nx[0]) && !periodic[0]) {
-            averaged_gradient[0] =  (g100[0] + g000[0] + g101[0] + g001[0] + g110[0] + g010[0] + g111[0] + g011[0])
-                    * 0.125;
-        } else if ((ix0[1] == 0 || ix0[1] == nx[1]) && !periodic[1]) {
+    if ((ix0[0] == 0 || ix0[0] == nx[0]) && !periodic[0]) {
+      averaged_gradient[0] =
+          (g100[0] + g000[0] + g101[0] + g001[0] + g110[0] + g010[0] + g111[0] + g011[0]) * 0.125;
+    } else if ((ix0[1] == 0 || ix0[1] == nx[1]) && !periodic[1]) {
 
-            averaged_gradient[1]=  (g010[1] + g000[1] + g011[1] + g001[1] + g110[1] + g100[1] + g111[1] + g101[1])
-                    * 0.125;
-        } else if ((ix0[2] == 0 || ix0[2] == nx[2]) && !periodic[2]) {
+      averaged_gradient[1] =
+          (g010[1] + g000[1] + g011[1] + g001[1] + g110[1] + g100[1] + g111[1] + g101[1]) * 0.125;
+    } else if ((ix0[2] == 0 || ix0[2] == nx[2]) && !periodic[2]) {
 
-            averaged_gradient[2]= (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2])
-                    * 0.125 ;
-        }
+      averaged_gradient[2] =
+          (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2]) * 0.125;
     }
-    return averaged_gradient;
+  }
+  return averaged_gradient;
 };
 
 
-template<typename T>
-typename std::vector<T>::iterator colvargrid_integrate::insert_into_sorted_list(
-    std::vector<T> &sortedList, const T &value) {
-    // Find the first position where the element is not less than value
-    auto it = std::lower_bound(sortedList.begin(), sortedList.end(), value);
+template <typename T>
+typename std::vector<T>::iterator
+colvargrid_integrate::insert_into_sorted_list(std::vector<T> &sortedList, const T &value)
+{
+  // Find the first position where the element is not less than value
+  auto it = std::lower_bound(sortedList.begin(), sortedList.end(), value);
 
-    // Insert the value at the found position and return iterator to inserted element
-    return sortedList.insert(it, value);
+  // Insert the value at the found position and return iterator to inserted element
+  return sortedList.insert(it, value);
 }
 
-cvm::real colvargrid_integrate::l2norm(const std::vector<cvm::real> &x) {
-    size_t i;
-    cvm::real sum = 0.0;
-    for (i = 0; i < x.size(); i++)
-        sum += x[i] * x[i];
-    return sqrt(sum);
+cvm::real colvargrid_integrate::l2norm(const std::vector<cvm::real> &x)
+{
+  size_t i;
+  cvm::real sum = 0.0;
+  for (i = 0; i < x.size(); i++)
+    sum += x[i] * x[i];
+  return sqrt(sum);
 }
 
-inline void colvargrid_integrate::reverse(std::string::iterator begin, std::string::iterator end) {
-    // Ensure end is after begin
-    if (begin >= end) return;
-
-    // Move end iterator back by one since it points one past the last element
+inline void colvargrid_integrate::reverse(std::string::iterator begin, std::string::iterator end)
+{
+  // Ensure end is after begin
+  if (begin >= end)
+    return;
+
+  // Move end iterator back by one since it points one past the last element
+  --end;
+
+  // Swap elements from both ends moving toward the center until iterators meet
+  while (begin < end) {
+    auto temp = *begin;
+    *begin = *end;
+    *end = temp;
+    ++begin;
     --end;
-
-    // Swap elements from both ends moving toward the center until iterators meet
-    while (begin < end) {
-        auto temp = *begin;
-        *begin = *end;
-        *end = temp;
-        ++begin;
-        --end;
-    }
+  }
 }
 
-void colvargrid_integrate::extrapolate_data() {
-    //TODO: add the count thresholds' calculation ?
-    bool converged = false;
-    size_t step = 1;
-    std::vector<cvm::real> interpolated(gradients->data);
-    std::vector<size_t> known(gradients->nt, nt);
-    for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
-        if (gradients->samples->value(ix) > lower_threshold_count) {
-            known[gradients->address(ix)] = step;
-            interpolated[gradients->address(ix)] = gradients->data[address(ix)];
-        }
+void colvargrid_integrate::extrapolate_data()
+{
+  // TODO: add the count thresholds' calculation ?
+  bool converged = false;
+  size_t step = 1;
+  std::vector<cvm::real> interpolated(gradients->data);
+  std::vector<size_t> known(gradients->nt, nt);
+  for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
+    if (gradients->samples->value(ix) > lower_threshold_count) {
+      known[gradients->address(ix)] = step;
+      interpolated[gradients->address(ix)] = gradients->data[address(ix)];
     }
-    std::vector<cvm::real> neighbor_grad(nd, 0);
-    cvm::real weight_total = 0.;
-    cvm::real weight_neighbor = 0.;
-    size_t known_neighbors = 0;
-    while (!converged) {
-        step++;
-        converged = true;
-        for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
-            if (known[gradients->address(ix)] > step) {
-                known_neighbors = 0;
-                std::vector<cvm::real> interpolated_gradient(nd, 0);
-                weight_total = 0;
-                for (size_t neighbor = 0; neighbor < laplacian_stencil.size(); neighbor++) {
-                    std::vector<int> neighbor_coordinates(ix);
-                    for (size_t d = 0; d < nd; d++) {
-                        neighbor_coordinates[d] += laplacian_stencil[neighbor][d];
-                    }
-                    if (known[gradients->address(neighbor_coordinates)] < step) {
-                        known_neighbors++;
-                        get_grad(neighbor_grad, neighbor_coordinates);
-                        weight_neighbor = get_regularized_weight(neighbor_coordinates);
-                        weight_total += weight_neighbor;
-                        for (size_t d = 0; d < nd; d++) {
-                            interpolated_gradient[d] += neighbor_grad[d] * weight_neighbor;
-                        }
-                    }
-                }
-                if (known_neighbors > 0) {
-                    for (size_t d = 0; d < nd; d++) {
-                        interpolated[address(ix) * nd + d] = interpolated_gradient[d] / weight_total;
-                    }
-                    known[gradients->address(ix)] = step;
-                } else
-                    converged = false;
+  }
+  std::vector<cvm::real> neighbor_grad(nd, 0);
+  cvm::real weight_total = 0.;
+  cvm::real weight_neighbor = 0.;
+  size_t known_neighbors = 0;
+  while (!converged) {
+    step++;
+    converged = true;
+    for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
+      if (known[gradients->address(ix)] > step) {
+        known_neighbors = 0;
+        std::vector<cvm::real> interpolated_gradient(nd, 0);
+        weight_total = 0;
+        for (size_t neighbor = 0; neighbor < laplacian_stencil.size(); neighbor++) {
+          std::vector<int> neighbor_coordinates(ix);
+          for (size_t d = 0; d < nd; d++) {
+            neighbor_coordinates[d] += laplacian_stencil[neighbor][d];
+          }
+          if (known[gradients->address(neighbor_coordinates)] < step) {
+            known_neighbors++;
+            get_grad(neighbor_grad, neighbor_coordinates);
+            weight_neighbor = get_regularized_weight(neighbor_coordinates);
+            weight_total += weight_neighbor;
+            for (size_t d = 0; d < nd; d++) {
+              interpolated_gradient[d] += neighbor_grad[d] * weight_neighbor;
             }
+          }
         }
+        if (known_neighbors > 0) {
+          for (size_t d = 0; d < nd; d++) {
+            interpolated[address(ix) * nd + d] = interpolated_gradient[d] / weight_total;
+          }
+          known[gradients->address(ix)] = step;
+        } else
+          converged = false;
+      }
     }
-    gradients->data = interpolated;
-    interpolated.clear();
-    known.clear();
+  }
+  gradients->data = interpolated;
+  interpolated.clear();
+  known.clear();
 }
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index fbe1bf5f2..69256362d 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -8,219 +8,229 @@
 /// Integrate (1D, 2D or 3D) gradients
 class colvargrid_integrate : public colvar_grid_scalar {
 public:
-    colvargrid_integrate() {
-    };
+  colvargrid_integrate() {};
 
-    virtual ~colvargrid_integrate() {
-    }
+  virtual ~colvargrid_integrate() {}
 
 
-    /// Constructor from a vector of colvars + gradient grid
-    colvargrid_integrate(std::vector<colvar *> &colvars,
-                         std::shared_ptr<colvar_grid_gradient> gradients);
+  /// Constructor from a vector of colvars + gradient grid
+  colvargrid_integrate(std::vector<colvar *> &colvars,
+                       std::shared_ptr<colvar_grid_gradient> gradients);
 
-    /// Constructor from a gradient grid (for processing grid files without a Colvars config)
-    colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false);
+  /// Constructor from a gradient grid (for processing grid files without a Colvars config)
+  colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false);
 
-    /// \brief Calculate potential from divergence (in 2D); return number of steps
-    int integrate(const int itmax, const cvm::real &tol, cvm::real &err, bool verbose = true);
+  /// \brief Calculate potential from divergence (in 2D); return number of steps
+  int integrate(const int itmax, const cvm::real &tol, cvm::real &err, bool verbose = true);
 
-    /// \brief Update matrix containing divergence and boundary conditions
-    /// based on new gradient point value, in neighboring bins
-    void update_div_neighbors(const std::vector<int> &ix);
+  /// \brief Update matrix containing divergence and boundary conditions
+  /// based on new gradient point value, in neighboring bins
+  void update_div_neighbors(const std::vector<int> &ix);
 
-    /// \brief Update matrix containing divergence and boundary conditions
-    /// called by update_div_neighbors and by colvarbias_abf::adiabatic_reweighting_update_gradient_pmf
-    void update_weighted_div_local(const std::vector<int> &ix);
+  /// \brief Update matrix containing divergence and boundary conditions
+  /// called by update_div_neighbors and by
+  /// colvarbias_abf::adiabatic_reweighting_update_gradient_pmf
+  void update_weighted_div_local(const std::vector<int> &ix);
 
-    void update_div_local(const std::vector<int> &ix0);
+  void update_div_local(const std::vector<int> &ix0);
 
-    /// \brief Set matrix containing divergence and boundary conditions
-    /// based on complete gradient grid
-    void set_div();
+  /// \brief Set matrix containing divergence and boundary conditions
+  /// based on complete gradient grid
+  void set_div();
 
-    void set_weighted_div();
+  void set_weighted_div();
 
 
-    /// \brief Add constant to potential so that its minimum value is zero
-    /// Useful e.g. for output
-    inline void set_zero_minimum() {
-        add_constant(-1.0 * minimum_value());
-    }
+  /// \brief Add constant to potential so that its minimum value is zero
+  /// Useful e.g. for output
+  inline void set_zero_minimum() { add_constant(-1.0 * minimum_value()); }
 
-    /// \brief Flag requesting the use of a smoothed version of the gradient (default: false)
-    bool b_smoothed;
+  /// \brief Flag requesting the use of a smoothed version of the gradient (default: false)
+  bool b_smoothed;
 
-    // \brief For testing purposes only: print the different stencils computed in prepare_laplacian_calculation.
-    void print_laplacian_preparations();
+  // \brief For testing purposes only: print the different stencils computed in
+  // prepare_laplacian_calculation.
+  void print_laplacian_preparations();
 
-    // \brief Computes all the relative positions of objects necessary to calculate the laplacian at a specific point
-    void prepare_laplacian_necessary_stencils();
+  // \brief Computes all the relative positions of objects necessary to calculate the laplacian at a
+  // specific point
+  void prepare_laplacian_necessary_stencils();
 
-    // \brief Computes all the relative positions to calculate the divergence at a specific point
-    void prepare_divergence_necessary_stencils();
+  // \brief Computes all the relative positions to calculate the divergence at a specific point
+  void prepare_divergence_necessary_stencils();
 
-    void prepare_calculations();
+  void prepare_calculations();
 
-    /// Array holding divergence + boundary terms (modified Neumann) if not periodic
-    std::vector<cvm::real> laplacian_matrix_test;
+  /// Array holding divergence + boundary terms (modified Neumann) if not periodic
+  std::vector<cvm::real> laplacian_matrix_test;
 
 protected:
-    bool weighted = false;
-    bool precompute = true;
-
-    colvar_grid_scalar *computation_grid = new colvar_grid_scalar();
-    std::vector<cvm::real> div_border_supplement;
-
-    std::vector<int> computation_nx;
-    std::vector<int> computation_nxc;
-
-    size_t computation_nt;
-    bool need_to_extrapolate_solution = false;
-    // Reference to gradient grid
-    std::shared_ptr<colvar_grid_gradient> gradients;
-    std::vector<cvm::real> divergence;
-
-
-    // Scalar grid containing interpolated weights, same mesh as FES and Laplacian
-    // Stored as a flat vector like the divergence
-    std::vector<cvm::real> weights;
-    std::vector<cvm::real> regularized_weights;
-    std::vector<cvm::real> laplacian_coefficients;
-    std::vector<size_t> sorted_counts;
-
-    size_t sum_count;
-    // max and min count to regularize F
-    size_t max_count_F = 1;
-    size_t min_count_F = 0;
-    // max and min count to regularize the weights
-    float lambda_max = 0.5f;
-    float lambda_min = 0.1f;
-    size_t upper_threshold_count = 1;
-    size_t lower_threshold_count = 1;
-    size_t m_num_threads = 1;
-
-    // Get G at a specific point where G is the gradient F if there is enough observation else it's F multiplied by a coefficient < 1
-    void get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix);
-
-    // Get weight regularized by a lower and upper threshold and a ramp in between
-    cvm::real get_regularized_weight(std::vector<int> &ix);
-
-    // positions of the points in the stencil relative to the stencil center
-    std::vector<std::vector<int> > laplacian_stencil;
-    // positions of the weights relative to each stencil point to take into account in the weighted laplacian
-    std::vector<std::vector<std::vector<int> > > weight_stencil;
-    // Coefficient of each point in the stencil
-    std::vector<cvm::real> weight_counts;
-    // for each point in the stencil tells if it is also included in the classical laplacian stencil and what is its
-    // coefficient
-    std::vector<cvm::real> neighbor_in_classic_laplacian_stencil;
-    // relative coordinates (in the data grid) of the points to take into account in the divergence calculation
-    std::vector<std::vector<int> > surrounding_points_relative_positions;
-    //   std::vector<cvm::real> inv_lap_diag; // Inverse of the diagonal of the Laplacian; for conditioning
-
-    /// Obtain the gradient vector at given location ix, if available
-    /// ix needs to be wrapped beforehand in PBC, if necessary
-    /// Returns the sample count in given bin if available.
-    size_t get_grad(std::vector<cvm::real> &g, std::vector<int> ix);
-
-    /// \brief Solve linear system based on CG, valid for symmetric matrices only
-    /// atimes : left multiplication by LHS symmetric matrix
-    /// b : RHS of equation
-    /// x : initial guess for the solution; output is solution
-    /// tol : convergence criterion
-    /// itmax : max number of iterations
-    /// iter (out) : final iteration
-    /// err (out) : final error value
-    void nr_linbcg_sym(const bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
-                       const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
-
-    void optimize_adam(bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
-                       const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
-
-    /// l2 norm of a vector
-    cvm::real l2norm(const std::vector<cvm::real> &x);
-
-    /// @brief Multiplication by sparse matrix representing Lagrangian (or its transpose)
-    /// @param x scalar field, discretized on grid, flattened
-    /// @param r (out) discrete Laplacian of x
-    void laplacian(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
-
-    template<bool initialize_div_supplement>
-    void laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
-
-    /// Computes the line result of the weighted laplacian matrix multiplied by x and stores it in the appropriate line
-    /// in r. Uses the coefficients that must be precomputed.
-    template<bool initialize_div_supplement>
-    void linewise_laplacian_weighted_precomputed(const std::vector<cvm::real> &x, std::vector<cvm::real> &r,
-                                                 size_t grid_address);
-    /// Computes the line result of the weighted laplacian matrix multiplied by x and stores it in the appropriate line
-    /// in r. Calculates laplacian coefficients on the fly.
-    template<bool initialize_div_supplement>
-    void linewise_laplacian_weighted_otf(const std::vector<cvm::real> &x, std::vector<cvm::real> &r,
-                                         size_t grid_address);
-    typedef void (colvargrid_integrate::*func_pointer)(const std::vector<cvm::real> &, std::vector<cvm::real> &, size_t);
-    func_pointer linewise_laplacian_weighted;
-    /// Compute gradient of whole potential grid by finite difference
-    // void compute_grad(const std::vector<cvm::real> &A, std::vector<cvm::real> &G);
-
-
-    //   /// Inversion of preconditioner matrix
-    //   void asolve(const std::vector<cvm::real> &b, std::vector<cvm::real> &x);
-
-    /// Converts a number in base 3.
-    std::string convert_base_three(int n);
-
-    std::string convert_base_two(int n, size_t length);
-
-    /// Computes the normal border gradient for ghost points calculations in the weighted scheme.
-    std::vector<cvm::real> compute_averaged_border_normal_gradient(std::vector<int> virtual_point_coordinates);
-
-    /// Computes the normal border gradient for ghost points calculations in the unweighted scheme, i.e. like Long Chen.
-    std::vector<cvm::real> compute_averaged_border_normal_gradient_classic(const std::vector<int> &ix0);
-
-    template<typename T>
-    typename std::vector<T>::iterator insert_into_sorted_list(std::vector<T> &sortedList, const T &value);
-
-    inline void reverse(std::string::iterator, std::string::iterator);
-
-    /// From the smaller resolution grid, use order 1taylor expansion to find the value on a grid with 2 more cell in each
-    /// dimension. This means, we assigned the ghost points values which are the ones we assigned during the laplacian
-    /// calculation.
-    void extrapolate_potential();
-
-    // Same as extrapolate potential, but we assign the values we assumed in the unweighted laplacian scheme. For corner
-    // points also use order 1 Taylor expansion.
-    void extrapolate_potential_unweighted();
-
-    /// \brief From the cells with estimate of the gradient of the free energy propagates the information through
-    /// interpolation to other cells where data is lacking
-    void extrapolate_data();
-
-    /// \brief Initialize computation_nx based on nx and periodic boundaries
-    inline int init_computation_nx_nt() {
-        computation_nx.resize(nd);
-        computation_nt = 1;
-        computation_nxc.resize(nd);
-        for (size_t i = 0; i < nd; i++) {
-            if (periodic[i]) {
-                computation_nx[i] = nx[i];
-            } else {
-                computation_nx[i] = nx[i] - 1; // One less point for non-periodic dimensions
-            }
-            computation_nt *= computation_nx[i];
-            computation_nxc[i] = computation_nt;
-        }
+  bool weighted = false;
+  bool precompute = true;
+
+  colvar_grid_scalar *computation_grid = new colvar_grid_scalar();
+  std::vector<cvm::real> div_border_supplement;
+
+  std::vector<int> computation_nx;
+  std::vector<int> computation_nxc;
+
+  size_t computation_nt;
+  bool need_to_extrapolate_solution = false;
+  // Reference to gradient grid
+  std::shared_ptr<colvar_grid_gradient> gradients;
+  std::vector<cvm::real> divergence;
+
+
+  // Scalar grid containing interpolated weights, same mesh as FES and Laplacian
+  // Stored as a flat vector like the divergence
+  std::vector<cvm::real> weights;
+  std::vector<cvm::real> regularized_weights;
+  std::vector<cvm::real> laplacian_coefficients;
+  std::vector<size_t> sorted_counts;
+
+  size_t sum_count;
+  // max and min count to regularize F
+  size_t max_count_F = 1;
+  size_t min_count_F = 0;
+  // max and min count to regularize the weights
+  float lambda_max = 0.5f;
+  float lambda_min = 0.1f;
+  size_t upper_threshold_count = 1;
+  size_t lower_threshold_count = 1;
+  size_t m_num_threads = 1;
+
+  // Get G at a specific point where G is the gradient F if there is enough observation else it's F
+  // multiplied by a coefficient < 1
+  void get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix);
+
+  // Get weight regularized by a lower and upper threshold and a ramp in between
+  cvm::real get_regularized_weight(std::vector<int> &ix);
+
+  // positions of the points in the stencil relative to the stencil center
+  std::vector<std::vector<int>> laplacian_stencil;
+  // positions of the weights relative to each stencil point to take into account in the weighted
+  // laplacian
+  std::vector<std::vector<std::vector<int>>> weight_stencil;
+  // Coefficient of each point in the stencil
+  std::vector<cvm::real> weight_counts;
+  // for each point in the stencil tells if it is also included in the classical laplacian stencil
+  // and what is its coefficient
+  std::vector<cvm::real> neighbor_in_classic_laplacian_stencil;
+  // relative coordinates (in the data grid) of the points to take into account in the divergence
+  // calculation
+  std::vector<std::vector<int>> surrounding_points_relative_positions;
+  //   std::vector<cvm::real> inv_lap_diag; // Inverse of the diagonal of the Laplacian; for
+  //   conditioning
+
+  /// Obtain the gradient vector at given location ix, if available
+  /// ix needs to be wrapped beforehand in PBC, if necessary
+  /// Returns the sample count in given bin if available.
+  size_t get_grad(std::vector<cvm::real> &g, std::vector<int> ix);
+
+  /// \brief Solve linear system based on CG, valid for symmetric matrices only
+  /// atimes : left multiplication by LHS symmetric matrix
+  /// b : RHS of equation
+  /// x : initial guess for the solution; output is solution
+  /// tol : convergence criterion
+  /// itmax : max number of iterations
+  /// iter (out) : final iteration
+  /// err (out) : final error value
+  void nr_linbcg_sym(const bool weighted, const std::vector<cvm::real> &b,
+                     std::vector<cvm::real> &x, const cvm::real &tol, const int itmax, int &iter,
+                     cvm::real &err);
+
+  void optimize_adam(bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
+                     const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
+
+  /// l2 norm of a vector
+  cvm::real l2norm(const std::vector<cvm::real> &x);
+
+  /// @brief Multiplication by sparse matrix representing Lagrangian (or its transpose)
+  /// @param x scalar field, discretized on grid, flattened
+  /// @param r (out) discrete Laplacian of x
+  void laplacian(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
+
+  template <bool initialize_div_supplement>
+  void laplacian_weighted(const std::vector<cvm::real> &x, std::vector<cvm::real> &r);
+
+  /// Computes the line result of the weighted laplacian matrix multiplied by x and stores it in the
+  /// appropriate line in r. Uses the coefficients that must be precomputed.
+  template <bool initialize_div_supplement>
+  void linewise_laplacian_weighted_precomputed(const std::vector<cvm::real> &x,
+                                               std::vector<cvm::real> &r, size_t grid_address);
+  /// Computes the line result of the weighted laplacian matrix multiplied by x and stores it in the
+  /// appropriate line in r. Calculates laplacian coefficients on the fly.
+  template <bool initialize_div_supplement>
+  void linewise_laplacian_weighted_otf(const std::vector<cvm::real> &x, std::vector<cvm::real> &r,
+                                       size_t grid_address);
+  typedef void (colvargrid_integrate::*func_pointer)(const std::vector<cvm::real> &,
+                                                     std::vector<cvm::real> &, size_t);
+  func_pointer linewise_laplacian_weighted;
+  /// Compute gradient of whole potential grid by finite difference
+  // void compute_grad(const std::vector<cvm::real> &A, std::vector<cvm::real> &G);
+
+
+  //   /// Inversion of preconditioner matrix
+  //   void asolve(const std::vector<cvm::real> &b, std::vector<cvm::real> &x);
+
+  /// Converts a number in base 3.
+  std::string convert_base_three(int n);
+
+  std::string convert_base_two(int n, size_t length);
+
+  /// Computes the normal border gradient for ghost points calculations in the weighted scheme.
+  std::vector<cvm::real>
+  compute_averaged_border_normal_gradient(std::vector<int> virtual_point_coordinates);
+
+  /// Computes the normal border gradient for ghost points calculations in the unweighted scheme,
+  /// i.e. like Long Chen.
+  std::vector<cvm::real>
+  compute_averaged_border_normal_gradient_classic(const std::vector<int> &ix0);
+
+  template <typename T>
+  typename std::vector<T>::iterator insert_into_sorted_list(std::vector<T> &sortedList,
+                                                            const T &value);
+
+  inline void reverse(std::string::iterator, std::string::iterator);
+
+  /// From the smaller resolution grid, use order 1taylor expansion to find the value on a grid with
+  /// 2 more cell in each dimension. This means, we assigned the ghost points values which are the
+  /// ones we assigned during the laplacian calculation.
+  void extrapolate_potential();
+
+  // Same as extrapolate potential, but we assign the values we assumed in the unweighted laplacian
+  // scheme. For corner points also use order 1 Taylor expansion.
+  void extrapolate_potential_unweighted();
+
+  /// \brief From the cells with estimate of the gradient of the free energy propagates the
+  /// information through interpolation to other cells where data is lacking
+  void extrapolate_data();
+
+  /// \brief Initialize computation_nx based on nx and periodic boundaries
+  inline int init_computation_nx_nt()
+  {
+    computation_nx.resize(nd);
+    computation_nt = 1;
+    computation_nxc.resize(nd);
+    for (size_t i = 0; i < nd; i++) {
+      if (periodic[i]) {
+        computation_nx[i] = nx[i];
+      } else {
+        computation_nx[i] = nx[i] - 1; // One less point for non-periodic dimensions
+      }
+      computation_nt *= computation_nx[i];
+      computation_nxc[i] = computation_nt;
+    }
 #ifdef _OPENMP
-        m_num_threads = cvm::proxy->smp_num_threads();
+    m_num_threads = cvm::proxy->smp_num_threads();
 #else
-        if (m_num_threads > 1) {
-            return cvm::error(
-                "Multi-threading requested in weighted integrator, which is not supported by this build.\n");
-        }
-#endif
-        std::cout << m_num_threads << " : nb threads" << std::endl;
-        return 0;
+    if (m_num_threads > 1) {
+      return cvm::error("Multi-threading requested in weighted integrator, which is not supported "
+                        "by this build.\n");
     }
+#endif
+    std::cout << m_num_threads << " : nb threads" << std::endl;
+    return 0;
+  }
 };
 #endif

From 19a122a62a7d9aeaf6eb193cf684a8e5bdfd5937 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 28 Oct 2025 16:06:04 +0100
Subject: [PATCH 018/160] [MUST BE CHECKED] add flag for weighted integration

---
 src/colvarbias_abf.cpp       | 18 +++++++++++-------
 src/colvarbias_abf.h         |  5 ++++-
 src/colvargrid_integrate.cpp |  4 ++--
 src/colvargrid_integrate.h   |  3 +--
 4 files changed, 18 insertions(+), 12 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 12c1753d1..607c4b738 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -218,20 +218,24 @@ int colvarbias_abf::init(std::string const &conf)
       cvm::error("Error: cannot integrate free energy in dimension > 3.\n");
       return COLVARS_ERROR;
     }
-    pmf.reset(new colvargrid_integrate(colvars, gradients));
-    if (b_CZAR_estimator) {
-      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients));
-    }
-    if (shared_on) {
-      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
-    }
     // Parameters for integrating initial (and final) gradient data
     get_keyval(conf, "integrateMaxIterations", integrate_iterations, 10000, colvarparse::parse_silent);
     get_keyval(conf, "integrateTol", integrate_tol, 1e-6, colvarparse::parse_silent);
+    get_keyval(conf, "integrateWeighted", integrate_weighted, false, colvarparse::parse_silent);
+    // TODO: Are those
     // Projected ABF, updating the integrated PMF on the fly
     get_keyval(conf, "pABFintegrateFreq", pabf_freq, 0, colvarparse::parse_silent);
     get_keyval(conf, "pABFintegrateMaxIterations", pabf_integrate_iterations, 100, colvarparse::parse_silent);
     get_keyval(conf, "pABFintegrateTol", pabf_integrate_tol, 1e-4, colvarparse::parse_silent);
+    get_keyval(conf, "pABFintegrateWeighted", pabf_integrate_weighted, false, colvarparse::parse_silent);
+
+    pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted));
+    if (b_CZAR_estimator) {
+      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients));
+    }
+    if (shared_on) {
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
+    }
   }
 
   if (b_CZAR_estimator && shared_on && cvm::main()->proxy->replica_index() == 0) {
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 94045722d..38245591a 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -75,11 +75,14 @@ class colvarbias_abf : public colvarbias {
   int       integrate_iterations;
   /// Tolerance for integrating PMF at startup and for file output
   cvm::real integrate_tol;
+  /// Whether to integrate with weights PMF at startup and for file output
+  bool integrate_weighted;
   /// Max number of CG iterations for integrating PMF at on-the-fly pABF updates
   int       pabf_integrate_iterations;
   /// Tolerance for integrating PMF at on-the-fly pABF updates
   cvm::real pabf_integrate_tol;
-
+  /// Whether to use a weighted integration to calculate the free energy.
+  bool pabf_integrate_weighted;
   /// Cap the biasing force to be applied? (option maxForce)
   bool                    cap_force;
   /// Maximum force to be applied
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 0b3a50334..efb1b8c92 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -18,7 +18,7 @@ std::string vec_to_string(const std::vector<int> &vec)
 };
 
 colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
-                                           std::shared_ptr<colvar_grid_gradient> gradients)
+                                           std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted)
     : colvar_grid_scalar(colvars, gradients, true), b_smoothed(false), gradients(gradients)
 {
   // parent class colvar_grid_scalar is constructed with add_extra_bin option set to true
@@ -27,6 +27,7 @@ colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
   if (nd > 1) {
     cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
     divergence.resize(nt);
+    weighted = is_weighted;
 
     // Compute inverse of Laplacian diagonal for Jacobi preconditioning
     // For now all code related to preconditioning is commented out
@@ -92,7 +93,6 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
                                     bool verbose)
 {
   int iter = 0;
-
   if (nd == 1 && !weighted) {
     cvm::real sum = 0.0;
     cvm::real corr;
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 69256362d..dadff707e 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -12,10 +12,9 @@ class colvargrid_integrate : public colvar_grid_scalar {
 
   virtual ~colvargrid_integrate() {}
 
-
   /// Constructor from a vector of colvars + gradient grid
   colvargrid_integrate(std::vector<colvar *> &colvars,
-                       std::shared_ptr<colvar_grid_gradient> gradients);
+                       std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false);
 
   /// Constructor from a gradient grid (for processing grid files without a Colvars config)
   colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false);

From f09fcaa3a4fca4d5b3b9c7b80fdb61137177936b Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 28 Oct 2025 16:27:42 +0100
Subject: [PATCH 019/160] comment code

---
 src/colvargrid_integrate.cpp | 11 ++++++++---
 src/colvargrid_integrate.h   |  6 +-----
 2 files changed, 9 insertions(+), 8 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index efb1b8c92..454bffc62 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -329,6 +329,7 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
     divergence[linear_index] = ((g10[0] - g00[0] + g11[0] - g01[0]) / widths[0] +
                                 (g01[1] - g00[1] + g11[1] - g10[1]) / widths[1]) *
                                0.5;
+    // handle boundary conditions
     cvm::real supplement = 0;
     cvm::real supplement_coefficient = 1;
     if ((ix0[0] == 0 || ix0[0] == computation_nx[0] - 1) && !periodic[0]) {
@@ -342,6 +343,7 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
       supplement += coefficient * (g01[1] + g00[1] + g11[1] + g10[1]) * 0.25 * 2 / widths[1];
     }
     divergence[linear_index] += supplement;
+    // See Long Chen's paper: multiply boundary line to conserve symmetry
     divergence[linear_index] *= supplement_coefficient;
 
   } else if (nd == 3) {
@@ -943,7 +945,10 @@ void colvargrid_integrate::linewise_laplacian_weighted_precomputed(const std::ve
     }
   }
 }
-
+/// Calculate the multiplication by the laplacian matrix at the line grid_address
+/// I.e. Calculates the discrete laplacian of a function at a given point of the grid whose adress is grid_address
+/// Note: To store all the coefficients of the laplacian in a test matrix, uncomment the lines with
+/// "laplacian_matrix_test"
 template <bool initialize_div_supplement>
 void colvargrid_integrate::linewise_laplacian_weighted_otf(const std::vector<cvm::real> &A,
                                                            std::vector<cvm::real> &LA,
@@ -963,10 +968,10 @@ void colvargrid_integrate::linewise_laplacian_weighted_otf(const std::vector<cvm
     }
 
     cvm::real coefficient = 0;
-
+    // sum all the weights that will be averaged
     for (std::vector<int> direction : weight_stencil[i]) {
       std::vector<int> weight_coordinate = ix;
-      // Initialize with stencil_point instead of size
+      // compute weights' positions in the data grid
       for (size_t n = 0; n < nd && n < direction.size(); n++) {
         weight_coordinate[n] += direction[n];
       }
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index dadff707e..2bde08c07 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -107,14 +107,10 @@ class colvargrid_integrate : public colvar_grid_scalar {
 
   // positions of the points in the stencil relative to the stencil center
   std::vector<std::vector<int>> laplacian_stencil;
-  // positions of the weights relative to each stencil point to take into account in the weighted
-  // laplacian
+  // positions of the weights to average for each stencil point. This position is relative to the stencil point
   std::vector<std::vector<std::vector<int>>> weight_stencil;
   // Coefficient of each point in the stencil
   std::vector<cvm::real> weight_counts;
-  // for each point in the stencil tells if it is also included in the classical laplacian stencil
-  // and what is its coefficient
-  std::vector<cvm::real> neighbor_in_classic_laplacian_stencil;
   // relative coordinates (in the data grid) of the points to take into account in the divergence
   // calculation
   std::vector<std::vector<int>> surrounding_points_relative_positions;

From de81c1863707165a9bf7003f41c590d8deb4937e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 19 Nov 2025 14:05:30 +0100
Subject: [PATCH 020/160] chore: remove unused code in poisson_integrator

---
 colvartools/poisson_integrator.cpp | 61 ------------------------------
 1 file changed, 61 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 85ff81f34..8b38075aa 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -6,23 +6,6 @@
 #include "colvargrid_integrate.h"
 #include "colvarproxy.h"
 
-void saveVectorToCSV(const std::vector<cvm::real> &vec, const std::string &filename)
-{
-    std::ofstream file(filename);
-    if (!file)
-    {
-        std::cerr << "Error opening file\n";
-        return;
-    }
-
-    for (size_t i = 0; i < vec.size(); ++i)
-    {
-        file << vec[i];
-        if (i != vec.size() - 1)
-            file << ","; // Separate values with commas
-    }
-    file.close();
-}
 
 int main(int argc, char *argv[])
 {
@@ -81,11 +64,8 @@ int main(int argc, char *argv[])
         }
     }
 
-    count_ptr->write_multicol("counts.dat");
-
     std::cout << "Reading gradient file " << gradfile << std::endl;
     std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile, count_ptr);
-    // std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile);
 
     if (!grad_ptr || grad_ptr->nd == 0)
     {
@@ -98,46 +78,6 @@ int main(int argc, char *argv[])
 
     colvargrid_integrate fes(grad_ptr, weighted);
 
-    // ####################### TESTING ##################################
-    // fes.prepare_laplacian_necessary_stencils();
-    // fes.print_laplacian_preparations();
-    // If want to test by saving div then put div_supplement and divergence in public.
-    // if (save_divergence) {
-    //     if (!weighted) {
-    //         fes.set_div();
-    //     } else {
-    //         fes.prepare_calculations();
-    //         fes.set_weighted_div();
-    //         // fes.laplacian_weighted<true>(fes.divergence, fes.data);
-    //         for (size_t i = 0; i < itmax; i++) {
-    //             fes.divergence[i] = fes.divergence[i];
-    //             // if (fes.div_border_supplement[i] > tol) {
-    //                 // std::cout << "ola ";
-    //                 // std::cout << fes.div_border_supplement[i] << std::endl;
-    //             }
-    //         }
-    //     }
-    // colvar_grid_scalar div(fes);
-    // div.data = fes.divergence;
-    // div.nx = fes.computation_nx;
-    // std::cout << div.nx[0] << " " << div.nx[1] << std::endl;
-    // div.nt = fes.computation_nt;
-    // div.nxc = fes.computation_nxc;
-    // div.write_multicol("divergence.dat");
-    // std::cout << "\nWriting divergence in multicol format to divergence.dat";
-    // saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
-    // }
-    // std::vector<cvm::real> laplacian_matrix (fes.computation_grid->nt, 0);
-    // std::vector<cvm::real> test_vector (fes.computation_grid->nt, 1);
-    // // std::vector<cvm::real> complete_div (fes.computation_grid->nt, 0);
-    // // //
-    // fes.laplacian_weighted<true>(test_vector, laplacian_matrix);
-    // for (int i = 0; i < fes.computation_grid->nt; i++){
-    // complete_div[i] = fes.divergence[i] + fes.div_border_supplement[i];
-    // }
-    // std::cout << fes.divergence.size() << " " << fes.div_border_supplement.size() << std::endl;
-    // saveVectorToCSV(fes.divergence, "divergence.csv");
-
     fes.integrate(itmax, tol, err, true);
     fes.set_zero_minimum();
     if (fes.num_variables() < 3)
@@ -159,7 +99,6 @@ int main(int argc, char *argv[])
         std::cout << "\nWriting integrated free energy in OpenDX format to " + gradfile + ".int.dx\n";
         fes.write_opendx(std::string(gradfile + ".int.dx"), "integrated free energy");
     }
-    saveVectorToCSV(fes.laplacian_matrix_test, "laplacian.csv");
 
     delete proxy;
     return 0;

From 6e8f6341013a540484887e38cab518b78da6aac9 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 19 Nov 2025 14:22:30 +0100
Subject: [PATCH 021/160] chore: remove unused code

---
 src/colvarbias_abf.cpp |  7 +++----
 src/colvarbias_abf.h   |  2 --
 src/colvargrid.cpp     | 15 ++++-----------
 src/colvargrid.h       |  2 ++
 4 files changed, 9 insertions(+), 17 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 607c4b738..3696be22a 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -222,19 +222,18 @@ int colvarbias_abf::init(std::string const &conf)
     get_keyval(conf, "integrateMaxIterations", integrate_iterations, 10000, colvarparse::parse_silent);
     get_keyval(conf, "integrateTol", integrate_tol, 1e-6, colvarparse::parse_silent);
     get_keyval(conf, "integrateWeighted", integrate_weighted, false, colvarparse::parse_silent);
-    // TODO: Are those
     // Projected ABF, updating the integrated PMF on the fly
     get_keyval(conf, "pABFintegrateFreq", pabf_freq, 0, colvarparse::parse_silent);
     get_keyval(conf, "pABFintegrateMaxIterations", pabf_integrate_iterations, 100, colvarparse::parse_silent);
     get_keyval(conf, "pABFintegrateTol", pabf_integrate_tol, 1e-4, colvarparse::parse_silent);
-    get_keyval(conf, "pABFintegrateWeighted", pabf_integrate_weighted, false, colvarparse::parse_silent);
 
     pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted));
     if (b_CZAR_estimator) {
+      // Possible extension: weighted integration for CZAR surface
       czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients));
     }
     if (shared_on) {
-      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted));
     }
   }
 
@@ -561,7 +560,7 @@ int colvarbias_abf::replica_share() {
     // in which case local arrays have not been initialized yet
     local_samples.reset(new colvar_grid_count(colvars, samples));
     local_gradients.reset(new colvar_grid_gradient(colvars, local_samples));
-    local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
+    local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted));
   }
   // Calculate the delta gradient and count for the local replica
   last_gradients->delta_grid(*gradients);
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 38245591a..dc411fe03 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -81,8 +81,6 @@ class colvarbias_abf : public colvarbias {
   int       pabf_integrate_iterations;
   /// Tolerance for integrating PMF at on-the-fly pABF updates
   cvm::real pabf_integrate_tol;
-  /// Whether to use a weighted integration to calculate the free energy.
-  bool pabf_integrate_weighted;
   /// Cap the biasing force to be applied? (option maxForce)
   bool                    cap_force;
   /// Maximum force to be applied
diff --git a/src/colvargrid.cpp b/src/colvargrid.cpp
index aadbd80fa..e8e408bea 100644
--- a/src/colvargrid.cpp
+++ b/src/colvargrid.cpp
@@ -9,18 +9,12 @@
 
 #include <ctime>
 
-#include "colvar.h"
-#include "colvargrid.h"
-#include "colvargrid_def.h"
 #include "colvarmodule.h"
 #include "colvarparse.h"
 #include "colvarvalue.h"
-
-#include <fstream>
-#include <sstream>
-
-// #include <algorithm>
-#include <iostream>
+#include "colvar.h"
+#include "colvargrid.h"
+#include "colvargrid_def.h"
 
 colvar_grid_count::colvar_grid_count(std::vector<colvar *>  &colvars,
                                      std::string config)
@@ -34,8 +28,7 @@ colvar_grid_count::colvar_grid_count(std::vector<colvar *>  &colvars,
 
 colvar_grid_count::colvar_grid_count(std::string &filename)
 : colvar_grid<size_t>(filename, 1)
-{
-}
+{}
 
 std::string colvar_grid_count::get_state_params() const
 {
diff --git a/src/colvargrid.h b/src/colvargrid.h
index bc2d09569..2c7dbbf49 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1024,6 +1024,8 @@ class colvar_grid_count : public colvar_grid<size_t>
   colvar_grid_count(std::vector<colvar *>  &colvars,
                     std::string            config);
 
+  /// Constructor from a multicol file
+  /// used by poisson_integrator
   colvar_grid_count(std::string &filename);
 
   /// Increment the counter at given position

From 113e06ac41f09adba74e91899be2a5bce52856e6 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 19 Nov 2025 14:26:30 +0100
Subject: [PATCH 022/160] chore: undo formatting changes

---
 src/colvargrid.cpp | 111 +++++++++++++++++++++++++--------------------
 1 file changed, 61 insertions(+), 50 deletions(-)

diff --git a/src/colvargrid.cpp b/src/colvargrid.cpp
index e8e408bea..66d25b9f9 100644
--- a/src/colvargrid.cpp
+++ b/src/colvargrid.cpp
@@ -10,8 +10,8 @@
 #include <ctime>
 
 #include "colvarmodule.h"
-#include "colvarparse.h"
 #include "colvarvalue.h"
+#include "colvarparse.h"
 #include "colvar.h"
 #include "colvargrid.h"
 #include "colvargrid_def.h"
@@ -41,22 +41,22 @@ int colvar_grid_count::parse_params(std::string const &conf,
   return colvar_grid<size_t>::parse_params(conf, parse_mode);
 }
 
-std::istream &colvar_grid_count::read_restart(std::istream &is)
+std::istream & colvar_grid_count::read_restart(std::istream &is)
 {
   return colvar_grid<size_t>::read_restart(is);
 }
 
-cvm::memory_stream &colvar_grid_count::read_restart(cvm::memory_stream &is)
+cvm::memory_stream & colvar_grid_count::read_restart(cvm::memory_stream &is)
 {
   return colvar_grid<size_t>::read_restart(is);
 }
 
-std::ostream &colvar_grid_count::write_restart(std::ostream &os)
+std::ostream & colvar_grid_count::write_restart(std::ostream &os)
 {
   return colvar_grid<size_t>::write_restart(os);
 }
 
-cvm::memory_stream &colvar_grid_count::write_restart(cvm::memory_stream &os)
+cvm::memory_stream & colvar_grid_count::write_restart(cvm::memory_stream &os)
 {
   return colvar_grid<size_t>::write_restart(os);
 }
@@ -82,41 +82,48 @@ cvm::memory_stream &colvar_grid_count::write_raw(cvm::memory_stream &os,
   return colvar_grid<size_t>::write_raw(os, buf_size);
 }
 
-std::istream &colvar_grid_count::read_multicol(std::istream &is, bool add)
+std::istream & colvar_grid_count::read_multicol(std::istream &is, bool add)
 {
   return colvar_grid<size_t>::read_multicol(is, add);
 }
 
-int colvar_grid_count::read_multicol(std::string const &filename, std::string description, bool add)
+int colvar_grid_count::read_multicol(std::string const &filename,
+                                     std::string description,
+                                     bool add)
 {
   return colvar_grid<size_t>::read_multicol(filename, description, add);
 }
 
-std::ostream &colvar_grid_count::write_multicol(std::ostream &os) const
+std::ostream & colvar_grid_count::write_multicol(std::ostream &os) const
 {
   return colvar_grid<size_t>::write_multicol(os);
 }
 
-int colvar_grid_count::write_multicol(std::string const &filename, std::string description) const
+int colvar_grid_count::write_multicol(std::string const &filename,
+                                      std::string description) const
 {
   return colvar_grid<size_t>::write_multicol(filename, description);
 }
 
-std::ostream &colvar_grid_count::write_opendx(std::ostream &os) const
+std::ostream & colvar_grid_count::write_opendx(std::ostream &os) const
 {
   return colvar_grid<size_t>::write_opendx(os);
 }
 
-int colvar_grid_count::write_opendx(std::string const &filename, std::string description) const
+int colvar_grid_count::write_opendx(std::string const &filename,
+                                    std::string description) const
 {
   return colvar_grid<size_t>::write_opendx(filename, description);
 }
 
 
-colvar_grid_scalar::colvar_grid_scalar() : colvar_grid<cvm::real>(), samples(NULL) {}
+
+colvar_grid_scalar::colvar_grid_scalar()
+  : colvar_grid<cvm::real>(), samples(NULL)
+{}
 
 colvar_grid_scalar::colvar_grid_scalar(colvar_grid_scalar const &g)
-    : colvar_grid<cvm::real>(g), samples(NULL)
+  : colvar_grid<cvm::real>(g), samples(NULL)
 {
 }
 
@@ -144,7 +151,7 @@ std::string colvar_grid_scalar::get_state_params() const
 }
 
 int colvar_grid_scalar::parse_params(std::string const &conf,
-                                     colvarparse::Parse_Mode const parse_mode)
+                                    colvarparse::Parse_Mode const parse_mode)
 {
   return colvar_grid<cvm::real>::parse_params(conf, parse_mode);
 }
@@ -190,33 +197,36 @@ cvm::memory_stream &colvar_grid_scalar::write_raw(cvm::memory_stream &os,
   return colvar_grid<cvm::real>::write_raw(os, buf_size);
 }
 
-std::istream &colvar_grid_scalar::read_multicol(std::istream &is, bool add)
+std::istream & colvar_grid_scalar::read_multicol(std::istream &is, bool add)
 {
   return colvar_grid<cvm::real>::read_multicol(is, add);
 }
 
-int colvar_grid_scalar::read_multicol(std::string const &filename, std::string description,
+int colvar_grid_scalar::read_multicol(std::string const &filename,
+                                      std::string description,
                                       bool add)
 {
   return colvar_grid<cvm::real>::read_multicol(filename, description, add);
 }
 
-std::ostream &colvar_grid_scalar::write_multicol(std::ostream &os) const
+std::ostream & colvar_grid_scalar::write_multicol(std::ostream &os) const
 {
   return colvar_grid<cvm::real>::write_multicol(os);
 }
 
-int colvar_grid_scalar::write_multicol(std::string const &filename, std::string description) const
+int colvar_grid_scalar::write_multicol(std::string const &filename,
+                                       std::string description) const
 {
   return colvar_grid<cvm::real>::write_multicol(filename, description);
 }
 
-std::ostream &colvar_grid_scalar::write_opendx(std::ostream &os) const
+std::ostream & colvar_grid_scalar::write_opendx(std::ostream &os) const
 {
   return colvar_grid<cvm::real>::write_opendx(os);
 }
 
-int colvar_grid_scalar::write_opendx(std::string const &filename, std::string description) const
+int colvar_grid_scalar::write_opendx(std::string const &filename,
+                                     std::string description) const
 {
   return colvar_grid<cvm::real>::write_opendx(filename, description);
 }
@@ -226,8 +236,7 @@ cvm::real colvar_grid_scalar::maximum_value() const
 {
   cvm::real max = data[0];
   for (size_t i = 0; i < nt; i++) {
-    if (data[i] > max)
-      max = data[i];
+    if (data[i] > max) max = data[i];
   }
   return max;
 }
@@ -237,8 +246,7 @@ cvm::real colvar_grid_scalar::minimum_value() const
 {
   cvm::real min = data[0];
   for (size_t i = 0; i < nt; i++) {
-    if (data[i] < min)
-      min = data[i];
+    if (data[i] < min) min = data[i];
   }
   return min;
 }
@@ -248,14 +256,13 @@ cvm::real colvar_grid_scalar::minimum_pos_value() const
   cvm::real minpos = data[0];
   size_t i;
   for (i = 0; i < nt; i++) {
-    if (data[i] > 0) {
+    if(data[i] > 0) {
       minpos = data[i];
       break;
     }
   }
   for (i = 0; i < nt; i++) {
-    if (data[i] > 0 && data[i] < minpos)
-      minpos = data[i];
+    if (data[i] > 0 && data[i] < minpos) minpos = data[i];
   }
   return minpos;
 }
@@ -278,7 +285,7 @@ cvm::real colvar_grid_scalar::entropy() const
 {
   cvm::real sum = 0.0;
   for (size_t i = 0; i < nt; i++) {
-    if (data[i] > 0) {
+    if (data[i] >0) {
       sum += -1.0 * data[i] * cvm::logn(data[i]);
     }
   }
@@ -289,14 +296,13 @@ cvm::real colvar_grid_scalar::entropy() const
   return bin_volume * sum;
 }
 
-
 /// \brief Return the RMSD between this grid's data and another one
 /// Grids must have the same dimensions.
 cvm::real colvar_grid_scalar::grid_rmsd(colvar_grid_scalar const &other_grid) const
 {
   if (other_grid.data.size() != this->data.size()) {
     cvm::error("Error: trying to subtract two grids with "
-               "different size.\n");
+                "different size.\n");
     return -1.;
   }
 
@@ -307,18 +313,18 @@ cvm::real colvar_grid_scalar::grid_rmsd(colvar_grid_scalar const &other_grid) co
       size_t n = samples->get_value(i);
       cvm::real us = n ? data[i] / n : 0.0;
       n = other_grid.samples->get_value(i);
-      cvm::real them = n ? other_grid.data[i] / n : 0.0;
+      cvm::real them = n ? other_grid.data[i ] / n : 0.0;
       cvm::real d = us - them;
-      sum2 += d * d;
+      sum2 += d*d;
     }
   } else {
     for (size_t i = 0; i < data.size(); i++) {
       cvm::real d = other_grid.data[i] - data[i];
-      sum2 += d * d;
+      sum2 += d*d;
     }
   }
 
-  return sqrt(sum2 / this->data.size());
+  return sqrt(sum2/this->data.size());
 }
 
 
@@ -404,33 +410,36 @@ cvm::memory_stream &colvar_grid_gradient::write_raw(cvm::memory_stream &os,
   return colvar_grid<cvm::real>::write_raw(os, buf_size);
 }
 
-std::istream &colvar_grid_gradient::read_multicol(std::istream &is, bool add)
+std::istream & colvar_grid_gradient::read_multicol(std::istream &is, bool add)
 {
   return colvar_grid<cvm::real>::read_multicol(is, add);
 }
 
-int colvar_grid_gradient::read_multicol(std::string const &filename, std::string description,
+int colvar_grid_gradient::read_multicol(std::string const &filename,
+                                        std::string description,
                                         bool add)
 {
   return colvar_grid<cvm::real>::read_multicol(filename, description, add);
 }
 
-std::ostream &colvar_grid_gradient::write_multicol(std::ostream &os) const
+std::ostream & colvar_grid_gradient::write_multicol(std::ostream &os) const
 {
   return colvar_grid<cvm::real>::write_multicol(os);
 }
 
-int colvar_grid_gradient::write_multicol(std::string const &filename, std::string description) const
+int colvar_grid_gradient::write_multicol(std::string const &filename,
+                                         std::string description) const
 {
   return colvar_grid<cvm::real>::write_multicol(filename, description);
 }
 
-std::ostream &colvar_grid_gradient::write_opendx(std::ostream &os) const
+std::ostream & colvar_grid_gradient::write_opendx(std::ostream &os) const
 {
   return colvar_grid<cvm::real>::write_opendx(os);
 }
 
-int colvar_grid_gradient::write_opendx(std::string const &filename, std::string description) const
+int colvar_grid_gradient::write_opendx(std::string const &filename,
+                                       std::string description) const
 {
   return colvar_grid<cvm::real>::write_opendx(filename, description);
 }
@@ -470,20 +479,22 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os)
       integral += (value(ix) - corr) * cv[0]->width;
     }
 
-    if (integral < min)
-      min = integral;
+    if ( integral < min ) min = integral;
     int_vals.push_back(integral);
   }
 
   bin = 0.0;
-  for (int i = 0; i < nx[0]; i++, bin += 1.0) {
+  for ( int i = 0; i < nx[0]; i++, bin += 1.0 ) {
     os << std::setw(10) << cv[0]->lower_boundary.real_value + cv[0]->width * bin << " "
-       << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << int_vals[i] - min << "\n";
+       << std::setw(cvm::cv_width)
+       << std::setprecision(cvm::cv_prec)
+       << int_vals[i] - min << "\n";
   }
 
   os << std::setw(10) << cv[0]->lower_boundary.real_value + cv[0]->width * bin << " "
-     << std::setw(cvm::cv_width) << std::setprecision(cvm::cv_prec) << int_vals[nx[0]] - min
-     << "\n";
+     << std::setw(cvm::cv_width)
+     << std::setprecision(cvm::cv_prec)
+     << int_vals[nx[0]] - min << "\n";
 
   return;
 }
@@ -495,13 +506,13 @@ cvm::real colvar_grid_gradient::grid_rmsd(colvar_grid_gradient const &other_grid
 {
   if (other_grid.multiplicity() != this->multiplicity()) {
     cvm::error("Error: trying to subtract two grids with "
-               "different multiplicity.\n");
+                "different multiplicity.\n");
     return -1.;
   }
 
   if (other_grid.data.size() != this->data.size()) {
     cvm::error("Error: trying to subtract two grids with "
-               "different size.\n");
+                "different size.\n");
     return -1.;
   }
 
@@ -511,9 +522,9 @@ cvm::real colvar_grid_gradient::grid_rmsd(colvar_grid_gradient const &other_grid
   for (ix = new_index(); index_ok(ix); incr(ix)) {
     for (imult = 0; imult < this->multiplicity(); imult++) {
       cvm::real d = this->value_output(ix, imult) - other_grid.value_output(ix, imult);
-      sum2 += d * d;
+      sum2 += d*d;
     }
   }
-  return sqrt(sum2 / this->data.size());
+  return sqrt(sum2/this->data.size());
 }
 

From bcc6dc7b411a5900123aee57b7efe0ec795aceb1 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 19 Nov 2025 15:34:28 +0100
Subject: [PATCH 023/160] chore: more cleanup of weighted Poisson

---
 src/colvargrid.h             |   5 +-
 src/colvargrid_integrate.cpp | 607 ++++++-----------------------------
 src/colvargrid_integrate.h   |  61 ++--
 3 files changed, 113 insertions(+), 560 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 2c7dbbf49..17ecbe453 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -74,7 +74,7 @@ template <class T> class colvar_grid : public colvar_grid_params, public colvarp
   /// Do we request actual value (for extended-system colvars)?
   std::vector<bool> use_actual_value;
 
-  /// Get the low-level index corresponding to an index
+  /// Get the low-level (unrolled) address corresponding to an index
   inline size_t address(std::vector<int> const &ix) const
   {
     size_t addr = 0;
@@ -90,6 +90,7 @@ template <class T> class colvar_grid : public colvar_grid_params, public colvarp
     return addr;
   }
 
+  /// Inverse of address(): n-dim index from linear address
   inline void index(size_t address, std::vector<int> &ix) {
     for (int dim = nd - 1; dim >= 0; --dim) {
       ix[dim] = address % nx[dim];
@@ -1195,7 +1196,7 @@ class colvar_grid_count : public colvar_grid<size_t>
 
   /// \brief Return the log-gradient from finite differences
   /// on the *same* grid for dimension n
-  /// (colvar_grid_count)
+  /// Order-1 centered difference, or order-2 difference on grid edges
   inline cvm::real log_gradient_finite_diff(const std::vector<int> &ix0,
                                             int n = 0, int offset = 0)
   {
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 454bffc62..28114d09f 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -28,22 +28,6 @@ colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
     cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
     divergence.resize(nt);
     weighted = is_weighted;
-
-    // Compute inverse of Laplacian diagonal for Jacobi preconditioning
-    // For now all code related to preconditioning is commented out
-    // until a method better than Jacobi is implemented
-    //     cvm::log("Preparing inverse diagonal for preconditioning...\n");
-    //     inv_lap_diag.resize(nt);
-    //     std::vector<cvm::real> id(nt), lap_col(nt);
-    //     for (size_t i = 0; i < nt; i++) {
-    //       if (i % (nt / 100) == 0)
-    //         cvm::log(cvm::to_str(i));
-    //       id[i] = 1.;
-    //       atimes(id, lap_col);
-    //       id[i] = 0.;
-    //       inv_lap_diag[i] = 1. / lap_col[i];
-    //     }
-    //     cvm::log("Done.\n");
   }
 }
 
@@ -71,8 +55,8 @@ colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient>
   }
   if (weighted) {
     div_border_supplement.resize(computation_nt);
-    prepare_divergence_necessary_stencils();
-    prepare_laplacian_necessary_stencils();
+    prepare_divergence_stencils();
+    prepare_laplacian_stencils();
   }
   need_to_extrapolate_solution = false;
   for (size_t i = 0; i < nd; i++) {
@@ -118,7 +102,7 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
     divergence.resize(computation_nt);
     if (weighted || nd > 3) {
       prepare_calculations();
-      // extrapolate_data();
+      // extrapolate_data(); // Potential enhancement, needs testing
       set_weighted_div();
       std::vector<cvm::real> temp = divergence;
       std::vector<cvm::real> temp2(computation_grid->data);
@@ -147,9 +131,8 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
 
     if (weighted || nd > 3) {
       if (nd > 3) {
-        std::cout << "WARNING: Integration of potential of dimension higher than 3 requires a lot "
-                     "of memory."
-                  << std::endl;
+        cvm::log("WARNING: Integration of potential of dimension higher than 3 requires a lot "
+                     "of memory.");
       }
       nr_linbcg_sym(weighted, divergence, computation_grid->data, tol, itmax, iter, err);
     } else
@@ -157,78 +140,9 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
     if (verbose)
       cvm::log("Integrated in " + cvm::to_str(iter) + " steps, error: " + cvm::to_str(err));
     if (need_to_extrapolate_solution) {
-      std::cout << "extrapolating potential" << std::endl;
-      // this->data.resize(nt);
-      // if (weighted)
       extrapolate_potential();
-      // else
-      // extrapolate_potential_unweighted();
-      std::cout << "potential extrapolated" << std::endl;
     }
-
-    // // DEBUG ###########################
-    // auto backup = data;
-    // data = divergence;
-    // std::ofstream os("div.dat");
-    // write_multicol(os);
-    // os.close();
-    // data = weights;
-    // os.open("weights.dat");
-    // write_multicol(os);
-    // os.close();
-    // data = backup;
-    // // DEBUG 2 ###########################
-    // // Compute terms of the Laplacian matrix
-    // std::vector<cvm::real> lap_mat(nt, 0.);
-
-    // std::vector<size_t> cols = {0, 1, 2, 3, 4, 5, nt - 6, nt - 5, nt - 4, nt - 3, nt - 2, nt -
-    // 1};
-
-    // for (size_t i = 0; i < cols.size(); i++) {
-    //   this->reset();
-    //   data[cols[i]] = 1.;
-    //   laplacian_weighted<true>(data, lap_mat);
-    //   printf("Col  %3li  | ", cols[i]);
-    //   for (size_t j = 0; j < cols.size(); j++) {
-    //     printf(" %6.1f", lap_mat[cols[j]]);
-    //   }
-    //   printf("\n");
-    // }
-    // DEBUG 2 ###########################
-
-
-    // DEBUG ###########################
-    // auto backup = data;
-    // data = divergence;
-    // std::ofstream os("div.dat");
-    // write_multicol(os);
-    // os.close();
-    // data = weights;
-    // os.open("weights.dat");
-    // write_multicol(os);
-    // os.close();
-    // data = backup;
-    // DEBUG 2 ###########################
-    // Compute terms of the Laplacian matrix
-    // std::vector<cvm::real> lap_mat(nt, 0.);
-
-    // std::vector<size_t> cols = { 0, 1, 2, 3, 4, 5, nt-6, nt-5, nt-4, nt-3, nt-2, nt-1 };
-
-    // for (size_t i = 0; i < cols.size(); i++) {
-    //   this->reset();
-    //   data[cols[i]] = 1.;
-    //   laplacian_weighted<true>(data, lap_mat);
-    //   printf("Col  %3li  | ", cols[i]);
-    //   for (size_t j = 0; j < cols.size(); j++) {
-    //     printf(" %6.1f", lap_mat[cols[j]]);
-    //   }
-    //   printf("\n");
-    // }
-    // DEBUG 2 ###########################
   }
-  // else {
-  //     cvm::error("Cannot integrate PMF in dimension > 3\n");
-  // }
 
   return iter;
 }
@@ -305,20 +219,17 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
     // gradients at grid points surrounding the current scalar grid point
     std::vector<cvm::real> g00(2, 0), g01(2, 0), g10(2, 0), g11(2, 0);
 
-
     get_grad(g00, ix);
 
     ix[0] = ix0[0] + 1;
     computation_grid->wrap_detect_edge(ix);
     get_grad(g10, ix);
 
-
     ix[0] = ix0[0] + 1;
     ix[1] = ix0[1] + 1;
     computation_grid->wrap_detect_edge(ix);
     get_grad(g11, ix);
 
-
     ix[0] = ix0[0];
     ix[1] = ix0[1] + 1;
     computation_grid->wrap_detect_edge(ix);
@@ -424,26 +335,18 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
   }
 }
 
-inline size_t min(size_t a, size_t b) { return a < b ? a : b; }
 
-void colvargrid_integrate::prepare_divergence_necessary_stencils()
+void colvargrid_integrate::prepare_divergence_stencils()
 {
   surrounding_points_relative_positions.clear();
   size_t n_combinations = pow(2, nd);
   for (size_t i = 0; i < n_combinations; i++) {
-    std::string binary = convert_base_two(i, nd);
-    std::vector<int> surrounding_point_relative_position = {};
-    for (char move_j : binary) {
-      surrounding_point_relative_position.push_back(move_j - '0');
-    }
-    surrounding_points_relative_positions.push_back(surrounding_point_relative_position);
+    std::vector<int> surrounding_point_relative_position = convert_base_two(i, nd);
   }
 }
 
+/// Updates the divergence at the point ix0
 void colvargrid_integrate::update_weighted_div_local(const std::vector<int> &ix0)
-/*
-Updates the divergence at the point ix0
-*/
 {
   const size_t linear_index = computation_grid->address(ix0);
   cvm::real div_at_point = 0;
@@ -895,16 +798,6 @@ void colvargrid_integrate::laplacian(const std::vector<cvm::real> &A, std::vecto
 }
 
 
-/*
-/// Inversion of preconditioner matrix (e.g. diagonal of the Laplacian)
-void colvargrid_integrate::asolve(const std::vector<cvm::real> &b, std::vector<cvm::real> &x)
-{
-  for (size_t i=0; i<int(nt); i++) {
-    x[i] = b[i] * inv_lap_diag[i]; // Jacobi preconditioner - little benefit in tests so far
-  }
-  return;
-}*/
-
 template <bool initialize_div_supplement>
 void colvargrid_integrate::linewise_laplacian_weighted_precomputed(const std::vector<cvm::real> &A,
                                                                    std::vector<cvm::real> &LA,
@@ -946,7 +839,7 @@ void colvargrid_integrate::linewise_laplacian_weighted_precomputed(const std::ve
   }
 }
 /// Calculate the multiplication by the laplacian matrix at the line grid_address
-/// I.e. Calculates the discrete laplacian of a function at a given point of the grid whose adress is grid_address
+/// I.e. Calculates the discrete laplacian of a function at a given point of the grid whose address is grid_address
 /// Note: To store all the coefficients of the laplacian in a test matrix, uncomment the lines with
 /// "laplacian_matrix_test"
 template <bool initialize_div_supplement>
@@ -1044,7 +937,7 @@ void colvargrid_integrate::laplacian_weighted(const std::vector<cvm::real> &A,
   }
 }
 
-void colvargrid_integrate::prepare_laplacian_necessary_stencils()
+void colvargrid_integrate::prepare_laplacian_stencils()
 {
   laplacian_stencil.resize(2 * nd + 1);
   weight_stencil.resize(2 * nd);
@@ -1064,15 +957,15 @@ void colvargrid_integrate::prepare_laplacian_necessary_stencils()
 
     for (int weights_to_average_relative_pos = 0;
          weights_to_average_relative_pos < std::pow(2, nd - 1); weights_to_average_relative_pos++) {
-      std::string base_2 = convert_base_two(weights_to_average_relative_pos, nd - 1);
+      std::vector<int> binary = convert_base_two(weights_to_average_relative_pos, nd - 1);
       weight_stencil[2 * dim][weights_to_average_relative_pos].resize(nd);
       weight_stencil[2 * dim + 1][weights_to_average_relative_pos].resize(nd);
       int off_set = 0;
       for (size_t k = 0; k < nd; k++) {
         if (k != dim) {
-          weight_stencil[2 * dim][weights_to_average_relative_pos][k] = base_2[k + off_set] - '0';
+          weight_stencil[2 * dim][weights_to_average_relative_pos][k] = binary[k + off_set];
           weight_stencil[2 * dim + 1][weights_to_average_relative_pos][k] =
-              base_2[k + off_set] - '0';
+              binary[k + off_set];
         } else {
           off_set = -1;
           weight_stencil[2 * dim][weights_to_average_relative_pos][dim] = 0;
@@ -1086,35 +979,6 @@ void colvargrid_integrate::prepare_laplacian_necessary_stencils()
   // is the sum of the stencil's point coefficient. we don't count it in the stencil
 }
 
-void colvargrid_integrate::print_laplacian_preparations()
-{
-  for (size_t i = 0; i < laplacian_stencil.size(); i++) {
-    std::cout << "Laplacian stencil " << i << " is [";
-    for (size_t j = 0; j < laplacian_stencil[i].size(); ++j) {
-      std::cout << laplacian_stencil[i][j];
-      if (j < laplacian_stencil[i].size() - 1)
-        std::cout << ", ";
-    }
-    std::cout << "]" << std::endl;
-  }
-  std::cout << std::endl;
-  std::cout << "weight stencil" << std::endl;
-  for (size_t i = 0; i < weight_stencil.size(); i++) {
-    std::cout << "Stencil " << i << " is [";
-    for (size_t j = 0; j < weight_stencil[i].size(); ++j) {
-      std::cout << vec_to_string(weight_stencil[i][j]);
-      if (j < weight_stencil[i].size() - 1)
-        std::cout << ", ";
-    }
-    std::cout << "]" << std::endl;
-  }
-  std::cout << std::endl;
-  std::cout << "weight_counts" << std::endl;
-  for (size_t i = 0; i < weight_counts.size(); i++) {
-    std::cout << "Stencil " << i << " is [";
-    std::cout << weight_counts[i] << "]" << std::endl;
-  }
-}
 
 void colvargrid_integrate::prepare_calculations()
 {
@@ -1135,8 +999,6 @@ void colvargrid_integrate::prepare_calculations()
         sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
     lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
     sorted_counts.clear();
-    std::cout << " lower_threshold: " << lower_threshold_count
-              << " upper threshold:" << upper_threshold_count << std::endl;
     regularized_weights.resize(gradients->nt);
     for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
          gradients->incr(ix)) {
@@ -1147,12 +1009,13 @@ void colvargrid_integrate::prepare_calculations()
     precompute = gigabytes < 2;
     std::string print_precompute = precompute ? "precomputed; precomputing will use "
                                               : "computed on the fly, as precomputing would use ";
-    std::cout << "Laplacian computation will be " << print_precompute << gigabytes
-              << " GB of memory" << std::endl;
+    cvm::log("Laplacian computation will be " + print_precompute + cvm::to_str(gigabytes)
+              + " GB of memory.");
     if (precompute) {
       laplacian_coefficients.clear();
       laplacian_coefficients.resize(computation_grid->data.size() * laplacian_stencil.size(), 0);
       // laplacian_matrix_test = std::vector<cvm::real>(computation_nt*computation_nt, 0);
+
       std::vector<int> neighbor_coordinate(nd);
       std::vector<int> reference_point_coordinates(nd);
       std::vector<cvm::real> averaged_normal_vector(nd);
@@ -1206,8 +1069,6 @@ cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix)
 
 void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix)
 {
-  // F.resize(nd);
-
   size_t count = get_grad(F, ix);
   float multiplier = 1;
   if (count < min_count_F) {
@@ -1221,15 +1082,14 @@ void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vec
 }
 
 std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradient(
-    std::vector<int> virtual_point_coordinates)
+    std::vector<int> ghost_point_coordinates)
 {
-  // bool test = virtual_point_coordinates[0] == 129 && virtual_point_coordinates[1] == 69;
   std::vector<int> reference_point_coordinates(nd, 0); // Initialize with correct size
-  gradients->wrap_to_edge(virtual_point_coordinates, reference_point_coordinates);
+  gradients->wrap_to_edge(ghost_point_coordinates, reference_point_coordinates);
   std::vector<int> directions_to_average_along;
   std::vector<bool> normal_directions(nd);
   for (size_t i = 0; i < nd; i++) {
-    if ((0 <= virtual_point_coordinates[i] && virtual_point_coordinates[i] < computation_nx[i]) ||
+    if ((0 <= ghost_point_coordinates[i] && ghost_point_coordinates[i] < computation_nx[i]) ||
         periodic[i]) {
       directions_to_average_along.push_back(i);
       normal_directions[i] = false;
@@ -1245,104 +1105,50 @@ std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_grad
   } else {
     for (int i = 0; i < pow(2, directions_to_average_along.size()); i++) {
       std::vector<int> gradient_to_average_relative_position(nd, 0);
-      std::string binary = convert_base_two(i, directions_to_average_along.size());
+      std::vector<int> binary = convert_base_two(i, directions_to_average_along.size());
       for (size_t bit_position = 0; bit_position < directions_to_average_along.size();
            bit_position++) {
         gradient_to_average_relative_position[directions_to_average_along[bit_position]] =
-            binary[bit_position] - '0';
+            binary[bit_position];
       }
       gradients_to_average_relative_positions.push_back(gradient_to_average_relative_position);
     }
   }
 
-  // compute the averaged bordered normal gradient
-  std::vector<cvm::real> averaged_bordered_normal_gradient(nd, 0);
+  // compute the averaged border normal gradient
+  std::vector<cvm::real> averaged_border_normal_gradient(nd, 0);
   // averaging the gradients
   for (size_t i = 0; i < gradients_to_average_relative_positions.size(); i++) {
-    std::vector<int> gradient_position(
-        reference_point_coordinates); // Initialize with reference_point_coordinates
-    // if (test){
-    //   std::cout<< "gradient_position: " << vec_to_string(gradient_position) << std::endl;
-    //   std::cout << vec_to_string(gradients_to_average_relative_positions[i]) << std::endl;
-    // }
+    std::vector<int> gradient_position(reference_point_coordinates);
     for (size_t j = 0; j < nd; j++) {
       gradient_position[j] += gradients_to_average_relative_positions[i][j];
     }
-    std::vector<cvm::real> gradient(nd); // Initialize with correct size
+    std::vector<cvm::real> gradient(nd);
     get_regularized_F(gradient, gradient_position);
     for (size_t j = 0; j < nd; j++) {
-      averaged_bordered_normal_gradient[j] += gradient[j];
+      averaged_border_normal_gradient[j] += gradient[j];
     }
   }
   // only keep the normal directions and average
-
   for (size_t j = 0; j < nd; j++) {
     if (!normal_directions[j]) {
-      averaged_bordered_normal_gradient[j] = 0;
+      averaged_border_normal_gradient[j] = 0;
     }
-    averaged_bordered_normal_gradient[j] /= gradients_to_average_relative_positions.size();
+    averaged_border_normal_gradient[j] /= gradients_to_average_relative_positions.size();
   }
 
-  return averaged_bordered_normal_gradient;
+  return averaged_border_normal_gradient;
 }
 
-std::string colvargrid_integrate::convert_base_three(int n)
-{
-  std::string result = "";
-  // Convert to base 3
-  while (n > 0) {
-    int remainder = n % 3;
-    result.push_back('0' + remainder);
-    n /= 3;
-  }
-
-  // Handle the case where n is 0
-  if (result.empty()) {
-    result = "0";
-  }
-
-  // Reverse the string (since we built it from right to left)
-  reverse(result.begin(), result.end());
-
-  // Pad with leading zeros if necessary
-  while (result.size() < nd) {
-    result = "0" + result;
-  }
 
-  // Truncate if the result has more digits than requested
-  if (result.size() > nd) {
-    result = result.substr(result.size() - nd);
-  }
-  return result;
-}
-
-std::string colvargrid_integrate::convert_base_two(int n, size_t length)
+std::vector<int> colvargrid_integrate::convert_base_two(int n, size_t length)
 {
-  std::string result = "";
-
-  // Convert to base 2
+  std::vector<int> result(length, 0);
+  size_t i = length-1;
   while (n > 0) {
-    int remainder = n % 2;
-    result.push_back('0' + remainder);
-    n /= 2;
-  }
-
-  // Handle the case where n is 0
-  if (result.empty()) {
-    result = "0";
-  }
-
-  // Reverse the string (since we built it from right to left)
-  reverse(result.begin(), result.end());
-
-  // Pad with leading zeros if necessary
-  while (result.size() < length) {
-    result = "0" + result;
-  }
-
-  // Truncate if the result has more digits than requested
-  if (result.size() > length) {
-    result = result.substr(result.size() - length);
+    int bit = n % 2;
+    result[i--] = bit;
+    n >>= 1;
   }
   return result;
 }
@@ -1408,96 +1214,6 @@ void colvargrid_integrate::nr_linbcg_sym(const bool weighted, const std::vector<
   }
 }
 
-// --- ADAM Optimizer ---
-void colvargrid_integrate::optimize_adam(bool weighted, const std::vector<cvm::real> &b,
-                                         std::vector<cvm::real> &x, const cvm::real &tol,
-                                         const int itmax, int &iter, cvm::real &err)
-{
-  cvm::real bnrm;
-  const cvm::real EPS = 1.0e-14;
-  int j;
-  std::vector<cvm::real> r(computation_nt, 0);
-  x = std::vector<cvm::real>(computation_nt, 0);
-  typedef void (colvargrid_integrate::*func_pointer)(const std::vector<double> &,
-                                                     std::vector<double> &);
-  func_pointer atimes = weighted ? &colvargrid_integrate::laplacian_weighted<false>
-                                 : &colvargrid_integrate::laplacian;
-  linewise_laplacian_weighted =
-      precompute ? &colvargrid_integrate::linewise_laplacian_weighted_precomputed<false>
-                 : &colvargrid_integrate::linewise_laplacian_weighted_otf<false>;
-  std::vector<cvm::real> m(computation_nt, 0.0); // First moment vector
-  std::vector<cvm::real> v(computation_nt, 0.0); // Second moment vector
-  std::vector<cvm::real> v_hat_sqrt_eps(computation_nt);
-  cvm::real alpha = 2; // Learning rate
-  cvm::real beta1 = 0.9;
-  cvm::real beta2 = 0.999;
-  cvm::real epsilon = 1e-8;
-  cvm::real beta1_t = 1.0; // beta1^t
-  cvm::real beta2_t = 1.0; // beta2^t
-  cvm::real average_err = 0.0;
-
-  r = std::vector<cvm::real>(computation_nt, 0.0);
-  (this->*atimes)(x, r);
-  for (j = 0; j < int(computation_nt); j++) {
-    // std::cout << x[j] << "  " << r[j] << "  " << b[j] << std::endl;
-    r[j] = -r[j] + b[j];
-  }
-  bnrm = l2norm(b);
-  if (bnrm < EPS) {
-    return; // Target is zero, will break relative error calc
-  }
-  //   asolve(r,z); // precon
-  bnrm = l2norm(b);
-  err = l2norm(r) / bnrm;
-  std::cout << "Initial Loss: " << std::fixed << std::setprecision(8) << err << std::endl;
-
-  std::vector<cvm::real> grad(computation_nt, 0.0);
-  for (iter = 1; iter <= itmax; ++iter) {
-    (this->*atimes)(x, r);
-    for (j = 0; j < int(computation_nt); j++) {
-      r[j] = b[j] - r[j];
-    }
-    // don't forget to update to substract
-
-
-    beta1_t *= beta1;
-    beta2_t *= beta2;
-
-    for (j = 0; j < static_cast<int>(computation_nt); j++) {
-      // Update biased first moment estimate
-      // m_t = beta1 * m_{t-1} + (1 - beta1) * g_t
-
-      m[j] = beta1 * m[j] + (1 - beta1) * r[j];
-      const cvm::real grad_sq_j = r[j] * r[j];
-      v[j] = beta2 * v[j] + (1 - beta2) * grad_sq_j;
-      const cvm::real m_hat_j = m[j] / (1 - beta1_t);
-      const cvm::real v_hat_j = v[j] / (1 - beta2_t);
-      v_hat_sqrt_eps[j] = std::sqrt(v_hat_j) + epsilon;
-      const cvm::real update_term_j = m_hat_j / v_hat_sqrt_eps[j];
-      // if (j==1250)
-      //   std::cout << x[j] << "  " << r[j] << "  " << update_term_j << std::endl;
-      x[j] -= alpha * update_term_j;
-    }
-    cvm::real current_err = l2norm(r) / bnrm;
-    average_err += current_err;
-    // Calculate and print loss
-    if (iter % 10 == 0 || iter == 1) {
-      std::cout << "Iteration " << iter << ", Loss: " << std::fixed << std::setprecision(8)
-                << current_err << std::endl;
-      if (current_err < tol && iter > 10) {
-        // t > 10 to avoid early stopping
-        std::cout << "Converged " << std::endl;
-        err = current_err;
-        break;
-      }
-      if (average_err / 10.0 > err) {
-        alpha *= 0.95;
-      }
-      err = current_err;
-      average_err = 0.0;
-    }
-  }
-}
 
 void colvargrid_integrate::extrapolate_potential()
 {
@@ -1529,131 +1245,6 @@ void colvargrid_integrate::extrapolate_potential()
     data[address(ix)] = potential_value;
   }
 };
-// In reality, we don't actually need to do that we can just use normal extrapolate, though it's not
-// coherent
-void colvargrid_integrate::extrapolate_potential_unweighted()
-{
-  for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
-    std::vector<int> corresponding_index_in_small_grid(ix);
-    for (size_t i = 0; i < nd; i++) {
-      if (!periodic[i]) {
-        corresponding_index_in_small_grid[i] = ix[i] - 1;
-      }
-    }
-    std::vector<int> reference_index_in_small_grid(nd, 0);
-    bool need_to_extrapolate = computation_grid->wrap_to_edge(corresponding_index_in_small_grid,
-                                                              reference_index_in_small_grid);
-    std::vector<cvm::real> relative_position(nd, 0);
-    cvm::real potential_value =
-        computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
-    double only_one = 0;
-    std::vector<int> reference_index_in_small_grid_maybe(reference_index_in_small_grid);
-    if (need_to_extrapolate) {
-      for (size_t i = 0; i < nd; i++) {
-        relative_position[i] =
-            corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
-        only_one += std::abs(relative_position[i]);
-        if (relative_position[i] != 0) {
-          reference_index_in_small_grid_maybe[i] -= relative_position[i];
-        }
-      }
-      bool two_or_more = only_one > 1;
-      if (!two_or_more) {
-        potential_value =
-            computation_grid->data[computation_grid->address(reference_index_in_small_grid_maybe)];
-        std::vector<cvm::real> averaged_normal_vector =
-            compute_averaged_border_normal_gradient_classic(corresponding_index_in_small_grid);
-        for (size_t i = 0; i < nd; i++) {
-          potential_value += averaged_normal_vector[i] * relative_position[i] * 2 * widths[i];
-        }
-      } else {
-        potential_value =
-            computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
-        std::vector<cvm::real> averaged_normal_vector =
-            compute_averaged_border_normal_gradient(corresponding_index_in_small_grid);
-        for (size_t i = 0; i < nd; i++) {
-          potential_value += averaged_normal_vector[i] * relative_position[i] * widths[i];
-        }
-      }
-    }
-    data[address(ix)] = potential_value;
-  }
-};
-
-std::vector<cvm::real>
-colvargrid_integrate::compute_averaged_border_normal_gradient_classic(const std::vector<int> &ix0)
-{
-  // TODO: maybe do it while computing the div and store it in a vector<vector<real>>>
-  std::vector<int> ix(ix0);
-  std::vector<cvm::real> averaged_gradient(nd, 0);
-  if (nd == 2) {
-    std::vector<cvm::real> g00(2, 0), g01(2, 0), g10(2, 0), g11(2, 0);
-    ix[0] = ix0[0] + 1;
-    get_grad(g10, ix);
-    ix[1] = ix0[1] + 1;
-    get_grad(g11, ix);
-    ix[0] = ix0[0];
-    get_grad(g01, ix);
-
-    if ((ix0[0] == 0 || ix0[0] == nx[0]) && !periodic[0]) {
-      averaged_gradient[0] = (g10[0] + g00[0] + g11[0] + g01[0]);
-    } else if ((ix0[1] == 0 || ix0[1] == nx[1]) && !periodic[1]) {
-      averaged_gradient[1] += (g01[1] + g00[1] + g11[1] + g10[1]);
-    }
-  } else if (nd == 3) {
-    std::vector<cvm::real> g000(3, 0.0), g001(3, 0.0), g010(3, 0.0), g011(3, 0.0);
-    std::vector<cvm::real> g100(3, 0.0), g101(3, 0.0), g110(3, 0.0), g111(3, 0.0);
-
-    // Start at ix0
-    ix[0] = ix0[0];
-    ix[1] = ix0[1];
-    ix[2] = ix0[2];
-
-    // Fill the 8 corners, shifting with +1
-    get_grad(g000, ix); // (0,0,0)
-
-    ix[2] = ix0[2] + 1;
-    get_grad(g001, ix); // (0,0,1)
-
-    ix[1] = ix0[1] + 1;
-    ix[2] = ix0[2];
-    get_grad(g011, ix); // (0,1,1)
-
-    ix[2] = ix0[2] - 1 + 1; // or reset properly
-    ix[2] = ix0[2];
-    get_grad(g010, ix); // (0,1,0)
-
-    ix[0] = ix0[0] + 1;
-    ix[1] = ix0[1];
-    ix[2] = ix0[2];
-    get_grad(g100, ix); // (1,0,0)
-
-    ix[2] = ix0[2] + 1;
-    get_grad(g101, ix); // (1,0,1)
-
-    ix[1] = ix0[1] + 1;
-    ix[2] = ix0[2];
-    get_grad(g111, ix); // (1,1,1)
-
-    ix[2] = ix0[2] - 1 + 1; // ensure reset
-    ix[2] = ix0[2];
-    get_grad(g110, ix); // (1,1,0)
-
-    if ((ix0[0] == 0 || ix0[0] == nx[0]) && !periodic[0]) {
-      averaged_gradient[0] =
-          (g100[0] + g000[0] + g101[0] + g001[0] + g110[0] + g010[0] + g111[0] + g011[0]) * 0.125;
-    } else if ((ix0[1] == 0 || ix0[1] == nx[1]) && !periodic[1]) {
-
-      averaged_gradient[1] =
-          (g010[1] + g000[1] + g011[1] + g001[1] + g110[1] + g100[1] + g111[1] + g101[1]) * 0.125;
-    } else if ((ix0[2] == 0 || ix0[2] == nx[2]) && !periodic[2]) {
-
-      averaged_gradient[2] =
-          (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2]) * 0.125;
-    }
-  }
-  return averaged_gradient;
-};
 
 
 template <typename T>
@@ -1676,76 +1267,58 @@ cvm::real colvargrid_integrate::l2norm(const std::vector<cvm::real> &x)
   return sqrt(sum);
 }
 
-inline void colvargrid_integrate::reverse(std::string::iterator begin, std::string::iterator end)
-{
-  // Ensure end is after begin
-  if (begin >= end)
-    return;
-
-  // Move end iterator back by one since it points one past the last element
-  --end;
-
-  // Swap elements from both ends moving toward the center until iterators meet
-  while (begin < end) {
-    auto temp = *begin;
-    *begin = *end;
-    *end = temp;
-    ++begin;
-    --end;
-  }
-}
-
-void colvargrid_integrate::extrapolate_data()
-{
-  // TODO: add the count thresholds' calculation ?
-  bool converged = false;
-  size_t step = 1;
-  std::vector<cvm::real> interpolated(gradients->data);
-  std::vector<size_t> known(gradients->nt, nt);
-  for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
-    if (gradients->samples->value(ix) > lower_threshold_count) {
-      known[gradients->address(ix)] = step;
-      interpolated[gradients->address(ix)] = gradients->data[address(ix)];
-    }
-  }
-  std::vector<cvm::real> neighbor_grad(nd, 0);
-  cvm::real weight_total = 0.;
-  cvm::real weight_neighbor = 0.;
-  size_t known_neighbors = 0;
-  while (!converged) {
-    step++;
-    converged = true;
-    for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
-      if (known[gradients->address(ix)] > step) {
-        known_neighbors = 0;
-        std::vector<cvm::real> interpolated_gradient(nd, 0);
-        weight_total = 0;
-        for (size_t neighbor = 0; neighbor < laplacian_stencil.size(); neighbor++) {
-          std::vector<int> neighbor_coordinates(ix);
-          for (size_t d = 0; d < nd; d++) {
-            neighbor_coordinates[d] += laplacian_stencil[neighbor][d];
-          }
-          if (known[gradients->address(neighbor_coordinates)] < step) {
-            known_neighbors++;
-            get_grad(neighbor_grad, neighbor_coordinates);
-            weight_neighbor = get_regularized_weight(neighbor_coordinates);
-            weight_total += weight_neighbor;
-            for (size_t d = 0; d < nd; d++) {
-              interpolated_gradient[d] += neighbor_grad[d] * weight_neighbor;
-            }
-          }
-        }
-        if (known_neighbors > 0) {
-          for (size_t d = 0; d < nd; d++) {
-            interpolated[address(ix) * nd + d] = interpolated_gradient[d] / weight_total;
-          }
-          known[gradients->address(ix)] = step;
-        } else
-          converged = false;
-      }
-    }
-  }
-  gradients->data = interpolated;
-  interpolated.clear();
-  known.clear();
-}
+// Potential enhancement, needs testing
+// void colvargrid_integrate::extrapolate_data()
+// {
+//   // TODO: add the count thresholds' calculation ?
+//   bool converged = false;
+//   size_t step = 1;
+//   std::vector<cvm::real> interpolated(gradients->data);
+//   std::vector<size_t> known(gradients->nt, nt);
+//   for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
+//     if (gradients->samples->value(ix) > lower_threshold_count) {
+//       known[gradients->address(ix)] = step;
+//       interpolated[gradients->address(ix)] = gradients->data[address(ix)];
+//     }
+//   }
+//   std::vector<cvm::real> neighbor_grad(nd, 0);
+//   cvm::real weight_total = 0.;
+//   cvm::real weight_neighbor = 0.;
+//   size_t known_neighbors = 0;
+//   while (!converged) {
+//     step++;
+//     converged = true;
+//     for (std::vector<int> ix = new_index(); gradients->index_ok(ix); incr(ix)) {
+//       if (known[gradients->address(ix)] > step) {
+//         known_neighbors = 0;
+//         std::vector<cvm::real> interpolated_gradient(nd, 0);
+//         weight_total = 0;
+//         for (size_t neighbor = 0; neighbor < laplacian_stencil.size(); neighbor++) {
+//           std::vector<int> neighbor_coordinates(ix);
+//           for (size_t d = 0; d < nd; d++) {
+//             neighbor_coordinates[d] += laplacian_stencil[neighbor][d];
+//           }
+//           if (known[gradients->address(neighbor_coordinates)] < step) {
+//             known_neighbors++;
+//             get_grad(neighbor_grad, neighbor_coordinates);
+//             weight_neighbor = get_regularized_weight(neighbor_coordinates);
+//             weight_total += weight_neighbor;
+//             for (size_t d = 0; d < nd; d++) {
+//               interpolated_gradient[d] += neighbor_grad[d] * weight_neighbor;
+//             }
+//           }
+//         }
+//         if (known_neighbors > 0) {
+//           for (size_t d = 0; d < nd; d++) {
+//             interpolated[address(ix) * nd + d] = interpolated_gradient[d] / weight_total;
+//           }
+//           known[gradients->address(ix)] = step;
+//         } else
+//           converged = false;
+//       }
+//     }
+//   }
+//   gradients->data = interpolated;
+//   interpolated.clear();
+//   known.clear();
+// }
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 2bde08c07..23cc61299 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -47,16 +47,12 @@ class colvargrid_integrate : public colvar_grid_scalar {
   /// \brief Flag requesting the use of a smoothed version of the gradient (default: false)
   bool b_smoothed;
 
-  // \brief For testing purposes only: print the different stencils computed in
-  // prepare_laplacian_calculation.
-  void print_laplacian_preparations();
-
   // \brief Computes all the relative positions of objects necessary to calculate the laplacian at a
   // specific point
-  void prepare_laplacian_necessary_stencils();
+  void prepare_laplacian_stencils();
 
   // \brief Computes all the relative positions to calculate the divergence at a specific point
-  void prepare_divergence_necessary_stencils();
+  void prepare_divergence_stencils();
 
   void prepare_calculations();
 
@@ -87,15 +83,18 @@ class colvargrid_integrate : public colvar_grid_scalar {
   std::vector<cvm::real> laplacian_coefficients;
   std::vector<size_t> sorted_counts;
 
-  size_t sum_count;
-  // max and min count to regularize F
+  /// Tunable parameters for weighted integration
+  /// max and min count to regularize F, see user documentation
   size_t max_count_F = 1;
   size_t min_count_F = 0;
-  // max and min count to regularize the weights
+  /// max and min count to regularize the weights, see user documentation
   float lambda_max = 0.5f;
   float lambda_min = 0.1f;
   size_t upper_threshold_count = 1;
   size_t lower_threshold_count = 1;
+
+  /// Number of threads for weighted integration
+  /// sets itself to number of available OpenMP threads
   size_t m_num_threads = 1;
 
   // Get G at a specific point where G is the gradient F if there is enough observation else it's F
@@ -134,10 +133,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
                      std::vector<cvm::real> &x, const cvm::real &tol, const int itmax, int &iter,
                      cvm::real &err);
 
-  void optimize_adam(bool weighted, const std::vector<cvm::real> &b, std::vector<cvm::real> &x,
-                     const cvm::real &tol, const int itmax, int &iter, cvm::real &err);
-
-  /// l2 norm of a vector
+  /// L2 norm of a vector
   cvm::real l2norm(const std::vector<cvm::real> &x);
 
   /// @brief Multiplication by sparse matrix representing Lagrangian (or its transpose)
@@ -161,45 +157,26 @@ class colvargrid_integrate : public colvar_grid_scalar {
   typedef void (colvargrid_integrate::*func_pointer)(const std::vector<cvm::real> &,
                                                      std::vector<cvm::real> &, size_t);
   func_pointer linewise_laplacian_weighted;
-  /// Compute gradient of whole potential grid by finite difference
-  // void compute_grad(const std::vector<cvm::real> &A, std::vector<cvm::real> &G);
-
-
-  //   /// Inversion of preconditioner matrix
-  //   void asolve(const std::vector<cvm::real> &b, std::vector<cvm::real> &x);
-
-  /// Converts a number in base 3.
-  std::string convert_base_three(int n);
 
-  std::string convert_base_two(int n, size_t length);
+  std::vector<int> convert_base_two(int n, size_t length);
 
   /// Computes the normal border gradient for ghost points calculations in the weighted scheme.
   std::vector<cvm::real>
-  compute_averaged_border_normal_gradient(std::vector<int> virtual_point_coordinates);
-
-  /// Computes the normal border gradient for ghost points calculations in the unweighted scheme,
-  /// i.e. like Long Chen.
-  std::vector<cvm::real>
-  compute_averaged_border_normal_gradient_classic(const std::vector<int> &ix0);
+  compute_averaged_border_normal_gradient(std::vector<int> ghost_point_coordinates);
 
   template <typename T>
   typename std::vector<T>::iterator insert_into_sorted_list(std::vector<T> &sortedList,
                                                             const T &value);
 
-  inline void reverse(std::string::iterator, std::string::iterator);
-
-  /// From the smaller resolution grid, use order 1taylor expansion to find the value on a grid with
+  /// From the smaller resolution grid, use order-1 Taylor expansion to find the value on a grid with
   /// 2 more cell in each dimension. This means, we assigned the ghost points values which are the
   /// ones we assigned during the laplacian calculation.
   void extrapolate_potential();
 
-  // Same as extrapolate potential, but we assign the values we assumed in the unweighted laplacian
-  // scheme. For corner points also use order 1 Taylor expansion.
-  void extrapolate_potential_unweighted();
-
-  /// \brief From the cells with estimate of the gradient of the free energy propagates the
-  /// information through interpolation to other cells where data is lacking
-  void extrapolate_data();
+  // Potential enhancement, needs testing
+  // /// \brief From the cells with estimate of the gradient of the free energy propagates the
+  // /// information through interpolation to other cells where data is lacking
+  // void extrapolate_data();
 
   /// \brief Initialize computation_nx based on nx and periodic boundaries
   inline int init_computation_nx_nt()
@@ -224,8 +201,10 @@ class colvargrid_integrate : public colvar_grid_scalar {
                         "by this build.\n");
     }
 #endif
-    std::cout << m_num_threads << " : nb threads" << std::endl;
-    return 0;
+    if (weighted) {
+      cvm::log("Will perform weighted Poisson integrator using " + cvm::to_str(m_num_threads) + " threads.");
+    }
+    return COLVARS_OK;
   }
 };
 #endif

From 644ab03eb7a6a5cf014f96c93256a3a4b5e7fca8 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 19 Nov 2025 16:17:14 +0100
Subject: [PATCH 024/160] fix: Adapt weighted Poisson for ABF

---
 src/colvargrid_integrate.cpp | 71 ++++++++++++++----------------------
 src/colvargrid_integrate.h   | 34 ++++++++++++++---
 2 files changed, 57 insertions(+), 48 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 28114d09f..f38a4bca3 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -18,58 +18,40 @@ std::string vec_to_string(const std::vector<int> &vec)
 };
 
 colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
-                                           std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted)
-    : colvar_grid_scalar(colvars, gradients, true), b_smoothed(false), gradients(gradients)
+                                           std::shared_ptr<colvar_grid_gradient> gradients_in,
+                                           bool weighted_in)
+    : colvar_grid_scalar(colvars, gradients_in, true),
+      b_smoothed(false),
+      gradients(gradients_in),
+      weighted(weighted_in)
 {
   // parent class colvar_grid_scalar is constructed with add_extra_bin option set to true
   // hence PMF grid is wider than gradient grid if non-PBC
 
-  if (nd > 1) {
-    cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
-    divergence.resize(nt);
-    weighted = is_weighted;
-  }
+  init_Poisson_computation();
 }
 
 
-colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients,
-                                           bool is_weighted)
-    : b_smoothed(false), gradients(gradients)
+colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients_in,
+                                           bool weighted_in)
+    : b_smoothed(false),
+      gradients(gradients_in),
+      weighted(weighted_in)
 {
   nd = gradients->num_variables();
   nx = gradients->number_of_points_vec();
   widths = gradients->widths;
   periodic = gradients->periodic;
-  weighted = is_weighted;
-  init_computation_nx_nt();
+
   // Expand grid by 1 bin in non-periodic dimensions
   for (size_t i = 0; i < nd; i++) {
-    if (!periodic[i])
-      nx[i]++;
+    if (!periodic[i]) nx[i]++;
     // Shift the grid by half the bin width (values at edges instead of center of bins)
     lower_boundaries.push_back(gradients->lower_boundaries[i].real_value - 0.5 * widths[i]);
   }
   setup(nx);
-  if (nd > 1 || weighted) {
-    divergence.resize(computation_nt);
-  }
-  if (weighted) {
-    div_border_supplement.resize(computation_nt);
-    prepare_divergence_stencils();
-    prepare_laplacian_stencils();
-  }
-  need_to_extrapolate_solution = false;
-  for (size_t i = 0; i < nd; i++) {
-    if (!periodic[i])
-      need_to_extrapolate_solution = true;
-  }
-  if (!need_to_extrapolate_solution) {
-    computation_grid = this;
-  } else {
-    computation_grid->periodic = periodic;
-    computation_grid->setup(computation_nx);
-    // this -> data.clear();
-  }
+
+  init_Poisson_computation();
 }
 
 
@@ -202,11 +184,9 @@ void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0)
   }
 }
 
-size_t colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> ix)
+void colvargrid_integrate::get_grad(std::vector<cvm::real> &g, std::vector<int> ix)
 {
-  size_t count = gradients->samples->value(ix);
   gradients->vector_value(ix, g);
-  return count;
 }
 
 
@@ -359,7 +339,7 @@ void colvargrid_integrate::update_weighted_div_local(const std::vector<int> &ix0
     }
 
     gradients->wrap_detect_edge(surrounding_point_coordinates);
-    get_regularized_F(gradient_at_surrounding_point, surrounding_point_coordinates);
+    get_regularized_grad(gradient_at_surrounding_point, surrounding_point_coordinates);
     cvm::real weight = regularized_weights[gradients->address(surrounding_point_coordinates)];
 
     for (size_t i = 0; i < nd; i++) {
@@ -1067,9 +1047,10 @@ cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix)
   return regularized_weight;
 }
 
-void colvargrid_integrate::get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix)
+void colvargrid_integrate::get_regularized_grad(std::vector<cvm::real> &F, std::vector<int> &ix)
 {
-  size_t count = get_grad(F, ix);
+  size_t count = gradients->samples->value(ix);
+  gradients->vector_value(ix, F);
   float multiplier = 1;
   if (count < min_count_F) {
     multiplier = 0;
@@ -1124,7 +1105,11 @@ std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_grad
       gradient_position[j] += gradients_to_average_relative_positions[i][j];
     }
     std::vector<cvm::real> gradient(nd);
-    get_regularized_F(gradient, gradient_position);
+    if (weighted) {
+      get_regularized_grad(gradient, gradient_position);
+    } else {
+      get_grad(gradient, gradient_position);
+    }
     for (size_t j = 0; j < nd; j++) {
       averaged_border_normal_gradient[j] += gradient[j];
     }
@@ -1207,8 +1192,8 @@ void colvargrid_integrate::nr_linbcg_sym(const bool weighted, const std::vector<
     }
     //     asolve(r,z);  // precon
     err = l2norm(r) / bnrm;
-    // if (cvm::debug())
-    std::cout << "iter=" << std::setw(4) << iter + 1 << std::setw(12) << err << std::endl;
+    if (cvm::debug())
+      std::cout << "iter=" << std::setw(4) << iter + 1 << std::setw(12) << err << std::endl;
     if (err <= tol)
       break;
   }
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 23cc61299..2266a57a5 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -99,7 +99,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
 
   // Get G at a specific point where G is the gradient F if there is enough observation else it's F
   // multiplied by a coefficient < 1
-  void get_regularized_F(std::vector<cvm::real> &F, std::vector<int> &ix);
+  void get_regularized_grad(std::vector<cvm::real> &F, std::vector<int> &ix);
 
   // Get weight regularized by a lower and upper threshold and a ramp in between
   cvm::real get_regularized_weight(std::vector<int> &ix);
@@ -118,8 +118,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
 
   /// Obtain the gradient vector at given location ix, if available
   /// ix needs to be wrapped beforehand in PBC, if necessary
-  /// Returns the sample count in given bin if available.
-  size_t get_grad(std::vector<cvm::real> &g, std::vector<int> ix);
+  void get_grad(std::vector<cvm::real> &g, std::vector<int> ix);
 
   /// \brief Solve linear system based on CG, valid for symmetric matrices only
   /// atimes : left multiplication by LHS symmetric matrix
@@ -178,9 +177,15 @@ class colvargrid_integrate : public colvar_grid_scalar {
   // /// information through interpolation to other cells where data is lacking
   // void extrapolate_data();
 
-  /// \brief Initialize computation_nx based on nx and periodic boundaries
-  inline int init_computation_nx_nt()
+  /// \brief Initialize grid sizes and OpenMP threads for Poisson integration
+  inline int init_Poisson_computation()
   {
+    if (nd == 1 && !weighted) {
+      return COLVARS_OK;
+    }
+
+    cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
+
     computation_nx.resize(nd);
     computation_nt = 1;
     computation_nxc.resize(nd);
@@ -193,6 +198,25 @@ class colvargrid_integrate : public colvar_grid_scalar {
       computation_nt *= computation_nx[i];
       computation_nxc[i] = computation_nt;
     }
+    divergence.resize(computation_nt);
+
+    if (weighted) {
+      div_border_supplement.resize(computation_nt);
+      prepare_divergence_stencils();
+      prepare_laplacian_stencils();
+    }
+    need_to_extrapolate_solution = false;
+    for (size_t i = 0; i < nd; i++) {
+      if (!periodic[i])
+        need_to_extrapolate_solution = true;
+    }
+    if (!need_to_extrapolate_solution) {
+      computation_grid = this;
+    } else {
+      computation_grid->periodic = periodic;
+      computation_grid->setup(computation_nx);
+    }
+
 #ifdef _OPENMP
     m_num_threads = cvm::proxy->smp_num_threads();
 #else

From e500501732b7530d71646926ebce409678388695 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 19 Nov 2025 16:37:04 +0100
Subject: [PATCH 025/160] test: Update NAMD regression tests output

for small fix to BC in unweighted Poisson
---
 .../AutoDiff/test.colvars.out                 |  369 +++
 .../AutoDiff/test.colvars.state.stripped      | 1254 ++++-----
 .../AutoDiff/test.colvars.traj                |   22 +
 .../000_dihedralPC_abf2d/AutoDiff/test.count  | 1263 +++++++++
 .../000_dihedralPC_abf2d/AutoDiff/test.grad   | 1263 +++++++++
 .../000_dihedralPC_abf2d/AutoDiff/test.pmf    | 1335 +++++++++
 .../AutoDiff/test.restart.colvars.out         |  373 +++
 .../test.restart.colvars.state.stripped       | 1254 ++++-----
 .../AutoDiff/test.restart.colvars.traj        |   22 +
 .../AutoDiff/test.restart.count               | 1263 +++++++++
 .../AutoDiff/test.restart.grad                | 1263 +++++++++
 .../AutoDiff/test.restart.pmf                 | 1335 +++++++++
 .../000_dihedralPC_abf2d/namd-version.txt     |    6 +-
 .../AutoDiff/test.colvars.out                 |  132 +-
 .../AutoDiff/test.colvars.state.stripped      |  454 ++--
 .../AutoDiff/test.colvars.traj                |   20 +-
 .../AutoDiff/test.hist.grad                   |    6 +-
 .../010_angle_dihedral/AutoDiff/test.pmf      | 1920 ++++++-------
 .../018_pathCV/AutoDiff/test.colvars.out      |   70 +-
 .../AutoDiff/test.colvars.state.stripped      | 1140 ++++----
 .../018_pathCV/AutoDiff/test.colvars.traj     |    6 +-
 .../library/018_pathCV/AutoDiff/test.pmf      | 2376 ++++++++---------
 .../tests/library/018_pathCV/namd-version.txt |    6 +-
 23 files changed, 12863 insertions(+), 4289 deletions(-)
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.out
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.traj
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.count
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.grad
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.pmf
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.out
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.traj
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.count
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.grad
 create mode 100644 namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.pmf

diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.out b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..28cb86639
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.out
@@ -0,0 +1,369 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "one"
+colvars:     Initializing a new "dihedralPC" component.
+colvars:     Warning: cannot cite unknown feature "dihedPC colvar component"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # psfSegID = "BH"
+colvars:     # vectorFile = "../Common/eigenvectors-localmin"
+colvars:     # vectorNumber = 1
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 0.2
+colvars:   # lowerBoundary = -3.5
+colvars:   # upperBoundary = 3.5
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "one".
+colvars:   # extendedTemp = 300
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 59.6157 [E]/U^2
+colvars:   # extendedTimeConstant = 100
+colvars:   Computed fictitious mass: 15100.8 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 1 [default]
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "two"
+colvars:     Initializing a new "dihedralPC" component.
+colvars:     Warning: cannot cite unknown feature "dihedPC colvar component"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # psfSegID = "BH"
+colvars:     # vectorFile = "../Common/eigenvectors-localmin"
+colvars:     # vectorNumber = 2
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 0.2
+colvars:   # lowerBoundary = -3.5
+colvars:   # upperBoundary = 3.5
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "two".
+colvars:   # extendedTemp = 300
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 59.6157 [E]/U^2
+colvars:   # extendedTimeConstant = 100
+colvars:   Computed fictitious mass: 15100.8 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 1 [default]
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { one, two }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
+colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 200 [default]
+colvars:   # minSamples = 100 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 0 [default]
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (30 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - BAOA integrator:
+colvars:   BouRabee2010 https://doi.org/10.1137/090758842
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: Updating NAMD interface:
+colvars: updating atomic data (30 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 1 atoms: total mass = 14.007, total charge = -0.62.
+colvars: Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "one":0/2. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/3. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/4. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/5. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/6. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/7. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/8. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/9. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/10. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/11. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/12. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/13. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/14. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/15. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/16. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/17. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/18. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/19. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/20. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/21. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/22. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/23. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/24. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/25. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/26. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/27. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/28. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/29. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/30. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/31. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/32. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/33. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/34. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/35. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/36. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/37. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/38. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/39. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/40. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/41. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/42. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/43. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/44. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/45. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/46. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/47. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/48. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/49. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/50. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/51. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/52. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/53. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/54. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/55. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/56. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/57. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/58. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/59. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/60. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/61. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/62. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/63. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/64. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/65. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/66. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/67. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/68. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/69. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/70. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/71. 1 atoms: total mass = 12.011, total charge = 0.55.
+colvars: Re-initialized atom group for variable "two":0/0. 1 atoms: total mass = 14.007, total charge = -0.62.
+colvars: Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "two":0/2. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/3. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/4. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/5. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/6. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/7. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/8. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/9. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/10. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/11. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/12. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/13. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/14. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/15. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/16. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/17. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/18. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/19. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/20. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/21. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/22. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/23. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/24. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/25. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/26. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/27. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/28. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/29. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/30. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/31. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/32. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/33. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/34. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/35. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/36. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/37. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/38. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/39. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/40. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/41. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/42. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/43. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/44. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/45. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/46. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/47. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/48. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/49. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/50. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/51. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/52. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/53. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/54. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/55. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/56. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/57. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/58. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/59. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/60. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/61. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/62. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/63. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/64. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/65. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/66. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/67. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/68. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/69. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/70. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/71. 1 atoms: total mass = 12.011, total charge = 0.55.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars:   Initializing extended coordinate to colvar value.
+colvars:   Initializing extended coordinate to colvar value.
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars:   Integrated in 120 steps, error: 9.79914e-07
+colvars:   Integrated in 10000 steps, error: -nan
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars:   Integrated in 117 steps, error: 8.91661e-07
+colvars:   Integrated in 10000 steps, error: -nan
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.state.stripped b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.state.stripped
index 63ece5809..1fdb993c8 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.state.stripped
@@ -5,16 +5,16 @@ configuration {
 
 colvar {
   name one
-  x -1.07138955585665e+00
-  extended_x -1.14562476858342e+00
-  extended_v  4.99210251616576e-03
+  x      -1.0713895558566
+  extended_x      -1.1456247685834
+  extended_v    0.0049921025161657
 }
 
 colvar {
   name two
-  x -2.07996825855988e+00
-  extended_x -2.11359237961121e+00
-  extended_v -1.38673870606335e-03
+  x      -2.0799682585599
+  extended_x      -2.1135923796112
+  extended_v   -0.0013867387060633
 }
 
 abf {
@@ -180,315 +180,471 @@ samples
  0
 
 gradient
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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 }
 
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.traj b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..3de7d9c98
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.traj
@@ -0,0 +1,22 @@
+# step         one                   r_one                  two                   r_two                 
+           0   -1.19120112453471e+00 -1.19120112453471e+00  -2.09082981124238e+00 -2.09082981124238e+00 
+           1   -1.19027227984131e+00 -1.19122509063899e+00  -2.09272452828756e+00 -2.09106988593563e+00 
+           2   -1.18860279572505e+00 -1.19105622344705e+00  -2.09473807622652e+00 -2.09157420153440e+00 
+           3   -1.18597782336080e+00 -1.19050026294611e+00  -2.09686341317830e+00 -2.09217061005793e+00 
+           4   -1.18225064361509e+00 -1.18969947067829e+00  -2.09911811660717e+00 -2.09294738186964e+00 
+           5   -1.17735595274439e+00 -1.18888526208100e+00  -2.10152699097941e+00 -2.09373379973339e+00 
+           6   -1.17131388098621e+00 -1.18795230094496e+00  -2.10409853321966e+00 -2.09434484583846e+00 
+           7   -1.16422120861076e+00 -1.18683446829184e+00  -2.10680202332709e+00 -2.09477158450896e+00 
+           8   -1.15623299784273e+00 -1.18539262882474e+00  -2.10955045442136e+00 -2.09515715374536e+00 
+           9   -1.14754082207020e+00 -1.18354496916368e+00  -2.11219266615327e+00 -2.09565453819700e+00 
+          10   -1.13835521812589e+00 -1.18169250757862e+00  -2.11451646147957e+00 -2.09646879267398e+00 
+          11   -1.12889790952415e+00 -1.17965942744856e+00  -2.11626378075907e+00 -2.09749556268131e+00 
+          12   -1.11940107524427e+00 -1.17714874331423e+00  -2.11715740290478e+00 -2.09844375383251e+00 
+          13   -1.11011036699565e+00 -1.17444054998151e+00  -2.11693648413976e+00 -2.09970794272615e+00 
+          14   -1.10128676287299e+00 -1.17164652924114e+00  -2.11539615215280e+00 -2.10150154886808e+00 
+          15   -1.09320033440928e+00 -1.16837913132927e+00  -2.11242210916939e+00 -2.10371284672129e+00 
+          16   -1.08611314367465e+00 -1.16456867714833e+00  -2.10801320019633e+00 -2.10607436395387e+00 
+          17   -1.08025565755003e+00 -1.16028559517838e+00  -2.10228832123645e+00 -2.10833425107113e+00 
+          18   -1.07580132774235e+00 -1.15564577015228e+00  -2.09547868260799e+00 -2.11034839522772e+00 
+          19   -1.07284495949337e+00 -1.15074694539050e+00  -2.08790866735359e+00 -2.11208766023417e+00 
+          20   -1.07138955585665e+00 -1.14562476858342e+00  -2.07996825855988e+00 -2.11359237961121e+00 
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.count b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.count
new file mode 100644
index 000000000..6a0e2d9b0
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.count
@@ -0,0 +1,1263 @@
+# 2
+# -3.50000000000000e+00  2.00000000000000e-01         35  0
+# -3.50000000000000e+00  2.00000000000000e-01         35  0
+
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diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.grad b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.grad
new file mode 100644
index 000000000..1e6e74f8e
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.grad
@@ -0,0 +1,1263 @@
+# 2
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diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.pmf b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.pmf
new file mode 100644
index 000000000..909b28a67
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.pmf
@@ -0,0 +1,1335 @@
+# 2
+# -3.60000000000000e+00  2.00000000000000e-01         36  0
+# -3.60000000000000e+00  2.00000000000000e-01         36  0
+
+ -3.50000000000000e+00 -3.50000000000000e+00   2.60429207022514e-01
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+  3.30000000000000e+00  3.10000000000000e+00   2.06438853863360e-01
+  3.30000000000000e+00  3.30000000000000e+00   2.06496331154814e-01
+  3.30000000000000e+00  3.50000000000000e+00   2.06515468111437e-01
+
+  3.50000000000000e+00 -3.50000000000000e+00   1.93664829333859e-01
+  3.50000000000000e+00 -3.30000000000000e+00   1.93664829333859e-01
+  3.50000000000000e+00 -3.10000000000000e+00   1.93700508126535e-01
+  3.50000000000000e+00 -2.90000000000000e+00   1.93807029167775e-01
+  3.50000000000000e+00 -2.70000000000000e+00   1.93983047926459e-01
+  3.50000000000000e+00 -2.50000000000000e+00   1.94226298915047e-01
+  3.50000000000000e+00 -2.30000000000000e+00   1.94533602106283e-01
+  3.50000000000000e+00 -2.10000000000000e+00   1.94900874029747e-01
+  3.50000000000000e+00 -1.90000000000000e+00   1.95323163851745e-01
+  3.50000000000000e+00 -1.70000000000000e+00   1.95794726871611e-01
+  3.50000000000000e+00 -1.50000000000000e+00   1.96309121468269e-01
+  3.50000000000000e+00 -1.30000000000000e+00   1.96859378961696e-01
+  3.50000000000000e+00 -1.10000000000000e+00   1.97438153022614e-01
+  3.50000000000000e+00 -9.00000000000000e-01   1.98037905369672e-01
+  3.50000000000000e+00 -7.00000000000000e-01   1.98651146246957e-01
+  3.50000000000000e+00 -5.00000000000000e-01   1.99270597402369e-01
+  3.50000000000000e+00 -3.00000000000000e-01   1.99889331472566e-01
+  3.50000000000000e+00 -1.00000000000000e-01   2.00500915800945e-01
+  3.50000000000000e+00  1.00000000000000e-01   2.01099533002498e-01
+  3.50000000000000e+00  3.00000000000000e-01   2.01680037931226e-01
+  3.50000000000000e+00  5.00000000000000e-01   2.02237959464348e-01
+  3.50000000000000e+00  7.00000000000000e-01   2.02769501381980e-01
+  3.50000000000000e+00  9.00000000000000e-01   2.03271511903464e-01
+  3.50000000000000e+00  1.10000000000000e+00   2.03741450071981e-01
+  3.50000000000000e+00  1.30000000000000e+00   2.04177316900211e-01
+  3.50000000000000e+00  1.50000000000000e+00   2.04577595349580e-01
+  3.50000000000000e+00  1.70000000000000e+00   2.04941187065682e-01
+  3.50000000000000e+00  1.90000000000000e+00   2.05267294965044e-01
+  3.50000000000000e+00  2.10000000000000e+00   2.05555413807532e-01
+  3.50000000000000e+00  2.30000000000000e+00   2.05805245054496e-01
+  3.50000000000000e+00  2.50000000000000e+00   2.06016597388537e-01
+  3.50000000000000e+00  2.70000000000000e+00   2.06189427564080e-01
+  3.50000000000000e+00  2.90000000000000e+00   2.06323751697505e-01
+  3.50000000000000e+00  3.10000000000000e+00   2.06419625997905e-01
+  3.50000000000000e+00  3.30000000000000e+00   2.06477109480122e-01
+  3.50000000000000e+00  3.50000000000000e+00   2.06496230836467e-01
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..15f5ce708
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,373 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "one"
+colvars:     Initializing a new "dihedralPC" component.
+colvars:     Warning: cannot cite unknown feature "dihedPC colvar component"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # psfSegID = "BH"
+colvars:     # vectorFile = "../Common/eigenvectors-localmin"
+colvars:     # vectorNumber = 1
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 0.2
+colvars:   # lowerBoundary = -3.5
+colvars:   # upperBoundary = 3.5
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "one".
+colvars:   # extendedTemp = 300
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 59.6157 [E]/U^2
+colvars:   # extendedTimeConstant = 100
+colvars:   Computed fictitious mass: 15100.8 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 1 [default]
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "two"
+colvars:     Initializing a new "dihedralPC" component.
+colvars:     Warning: cannot cite unknown feature "dihedPC colvar component"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:     # psfSegID = "BH"
+colvars:     # vectorFile = "../Common/eigenvectors-localmin"
+colvars:     # vectorNumber = 2
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 0.2
+colvars:   # lowerBoundary = -3.5
+colvars:   # upperBoundary = 3.5
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "two".
+colvars:   # extendedTemp = 300
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 59.6157 [E]/U^2
+colvars:   # extendedTimeConstant = 100
+colvars:   Computed fictitious mass: 15100.8 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 1 [default]
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { one, two }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
+colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 200 [default]
+colvars:   # minSamples = 100 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 0 [default]
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (30 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - BAOA integrator:
+colvars:   BouRabee2010 https://doi.org/10.1137/090758842
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "one" from value: -1.07139
+colvars:   Restarting collective variable "two" from value: -2.07997
+colvars:   Restarted abf bias "abf1" with step number 20.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (30 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 20, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "one":0/0. 1 atoms: total mass = 14.007, total charge = -0.62.
+colvars: Re-initialized atom group for variable "one":0/1. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "one":0/2. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/3. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/4. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/5. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/6. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/7. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/8. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/9. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/10. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/11. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/12. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/13. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/14. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/15. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/16. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/17. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/18. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/19. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/20. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/21. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/22. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/23. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/24. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/25. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/26. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/27. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/28. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/29. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/30. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/31. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/32. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/33. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/34. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/35. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/36. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/37. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/38. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/39. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/40. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/41. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/42. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/43. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/44. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/45. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/46. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/47. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/48. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/49. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/50. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/51. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/52. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/53. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/54. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/55. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/56. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/57. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/58. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/59. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/60. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/61. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/62. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/63. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/64. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/65. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/66. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/67. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/68. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "one":0/69. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "one":0/70. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "one":0/71. 1 atoms: total mass = 12.011, total charge = 0.55.
+colvars: Re-initialized atom group for variable "two":0/0. 1 atoms: total mass = 14.007, total charge = -0.62.
+colvars: Re-initialized atom group for variable "two":0/1. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "two":0/2. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/3. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/4. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/5. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/6. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/7. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/8. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/9. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/10. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/11. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/12. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/13. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/14. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/15. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/16. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/17. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/18. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/19. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/20. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/21. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/22. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/23. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/24. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/25. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/26. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/27. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/28. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/29. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/30. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/31. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/32. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/33. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/34. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/35. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/36. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/37. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/38. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/39. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/40. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/41. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/42. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/43. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/44. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/45. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/46. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/47. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/48. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/49. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/50. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/51. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/52. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/53. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/54. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/55. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/56. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/57. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/58. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/59. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/60. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/61. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/62. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/63. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/64. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/65. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/66. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/67. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/68. 1 atoms: total mass = 12.011, total charge = 0.51.
+colvars: Re-initialized atom group for variable "two":0/69. 1 atoms: total mass = 14.007, total charge = -0.47.
+colvars: Re-initialized atom group for variable "two":0/70. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "two":0/71. 1 atoms: total mass = 12.011, total charge = 0.55.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
+colvars:   Integrated in 119 steps, error: 8.39554e-07
+colvars:   Integrated in 10000 steps, error: -nan
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
+colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
+colvars:   Integrated in 114 steps, error: 8.51161e-07
+colvars:   Integrated in 10000 steps, error: -nan
+colvars: Saving collective variables state to "test.restart.colvars.state".
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.state.stripped
index 80a29c2d0..5258c01d0 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.state.stripped
@@ -5,16 +5,16 @@ configuration {
 
 colvar {
   name one
-  x -1.13197161390512e+00
-  extended_x -1.00850210662739e+00
-  extended_v  5.26399951143340e-03
+  x      -1.1319716139051
+  extended_x      -1.0085021066274
+  extended_v    0.0052639995114324
 }
 
 colvar {
   name two
-  x -2.08284255790243e+00
-  extended_x -2.10748148531090e+00
-  extended_v  2.24780631834573e-03
+  x      -2.0828425579024
+  extended_x      -2.1074814853109
+  extended_v    0.0022478063183453
 }
 
 abf {
@@ -180,315 +180,471 @@ samples
  0
 
 gradient
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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 }
 
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.traj b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.traj
new file mode 100644
index 000000000..a2b709bb5
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.traj
@@ -0,0 +1,22 @@
+# step         one                   r_one                  two                   r_two                 
+          20   -1.07138955585665e+00 -1.14562476858340e+00  -2.07996825855988e+00 -2.11359237961120e+00 
+          21   -1.07134453890693e+00 -1.14036620456346e+00  -2.07207898703626e+00 -2.11508582361666e+00 
+          22   -1.07253661465042e+00 -1.13465149636462e+00  -2.06465594053522e+00 -2.11666602744735e+00 
+          23   -1.07473143747969e+00 -1.12831982165435e+00  -2.05806987646297e+00 -2.11811953963724e+00 
+          24   -1.07766530797476e+00 -1.12155548022334e+00  -2.05261415722941e+00 -2.11949709316056e+00 
+          25   -1.08108170399219e+00 -1.11463989026328e+00  -2.04848281301523e+00 -2.12059543205277e+00 
+          26   -1.08476487541138e+00 -1.10752472303739e+00  -2.04576168640162e+00 -2.12120278957534e+00 
+          27   -1.08856108645079e+00 -1.10020670905984e+00  -2.04443386344629e+00 -2.12128967588189e+00 
+          28   -1.09238361159854e+00 -1.09261416220779e+00  -2.04439715900045e+00 -2.12098499894894e+00 
+          29   -1.09620171872443e+00 -1.08473609315126e+00  -2.04548939887975e+00 -2.12043382748581e+00 
+          30   -1.10001966447319e+00 -1.07704655906207e+00  -2.04751560299576e+00 -2.11983959591176e+00 
+          31   -1.10385420020117e+00 -1.06944389270276e+00  -2.05027217352668e+00 -2.11910269292735e+00 
+          32   -1.10771349131728e+00 -1.06170526599237e+00  -2.05356562878216e+00 -2.11794332075083e+00 
+          33   -1.11158199479497e+00 -1.05418376255832e+00  -2.05722464031848e+00 -2.11677418529430e+00 
+          34   -1.11541371606253e+00 -1.04706156697977e+00  -2.06110610403373e+00 -2.11583394293655e+00 
+          35   -1.11913221517155e+00 -1.04001765926419e+00  -2.06509324462985e+00 -2.11504334961669e+00 
+          36   -1.12263504545450e+00 -1.03304329123272e+00  -2.06908571582431e+00 -2.11417451389761e+00 
+          37   -1.12580197042665e+00 -1.02626255029851e+00  -2.07298378259630e+00 -2.11302171192530e+00 
+          38   -1.12850302983280e+00 -1.01983611984961e+00  -2.07667239633791e+00 -2.11149245000450e+00 
+          39   -1.13060423912227e+00 -1.01389631644623e+00  -2.08001223483636e+00 -2.10961312913971e+00 
+          40   -1.13197161390511e+00 -1.00850210662739e+00  -2.08284255790243e+00 -2.10748148531089e+00 
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.count b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.count
new file mode 100644
index 000000000..e2b5d68ba
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.count
@@ -0,0 +1,1263 @@
+# 2
+# -3.50000000000000e+00  2.00000000000000e-01         35  0
+# -3.50000000000000e+00  2.00000000000000e-01         35  0
+
+ -3.40000000000000e+00 -3.40000000000000e+00                      0
+ -3.40000000000000e+00 -3.20000000000000e+00                      0
+ -3.40000000000000e+00 -3.00000000000000e+00                      0
+ -3.40000000000000e+00 -2.80000000000000e+00                      0
+ -3.40000000000000e+00 -2.60000000000000e+00                      0
+ -3.40000000000000e+00 -2.40000000000000e+00                      0
+ -3.40000000000000e+00 -2.20000000000000e+00                      0
+ -3.40000000000000e+00 -2.00000000000000e+00                      0
+ -3.40000000000000e+00 -1.80000000000000e+00                      0
+ -3.40000000000000e+00 -1.60000000000000e+00                      0
+ -3.40000000000000e+00 -1.40000000000000e+00                      0
+ -3.40000000000000e+00 -1.20000000000000e+00                      0
+ -3.40000000000000e+00 -1.00000000000000e+00                      0
+ -3.40000000000000e+00 -8.00000000000000e-01                      0
+ -3.40000000000000e+00 -6.00000000000000e-01                      0
+ -3.40000000000000e+00 -4.00000000000000e-01                      0
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diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.grad b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.grad
new file mode 100644
index 000000000..30c4b37d7
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.grad
@@ -0,0 +1,1263 @@
+# 2
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diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.pmf b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.pmf
new file mode 100644
index 000000000..ddb14047c
--- /dev/null
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.pmf
@@ -0,0 +1,1335 @@
+# 2
+# -3.60000000000000e+00  2.00000000000000e-01         36  0
+# -3.60000000000000e+00  2.00000000000000e-01         36  0
+
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+  3.50000000000000e+00  2.70000000000000e+00   4.49990250432017e-01
+  3.50000000000000e+00  2.90000000000000e+00   4.49963314073474e-01
+  3.50000000000000e+00  3.10000000000000e+00   4.49944467102225e-01
+  3.50000000000000e+00  3.30000000000000e+00   4.49933306019854e-01
+  3.50000000000000e+00  3.50000000000000e+00   4.49929619550315e-01
diff --git a/namd/tests/library/000_dihedralPC_abf2d/namd-version.txt b/namd/tests/library/000_dihedralPC_abf2d/namd-version.txt
index 0c1e6111b..87333b300 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/namd-version.txt
+++ b/namd/tests/library/000_dihedralPC_abf2d/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 2.15alpha2 for Linux-x86_64-multicore
-colvars: Initializing the collective variables module, version 2023-09-05.
-colvars: Using NAMD interface, version "2023-07-06".
+Info: NAMD 3.1alpha4pre for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2025-11-14.
+colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.out b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.out
index 791e3e5d1..295f3ae17 100644
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.out
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.out
@@ -1,9 +1,13 @@
 colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:  https://dx.doi.org/10.1080/00268976.2013.813594
-colvars: in any publication based on this calculation.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
-colvars: This version was built with the C++11 standard or higher.
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration from file "test.in":
 colvars: # units = "" [default]
@@ -37,15 +41,28 @@ colvars:   group9 (4 atoms)
 colvars:   Protein_C-alpha_10 (1 atoms)
 colvars:   group10 (4 atoms)
 colvars:   heavy_atoms (51 atoms)
-colvars: # smp = on [default]
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
 colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 0 [default]
 colvars: # scriptedColvarForces = off [default]
 colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "angle"
-colvars:   Initializing a new "angle" component.
+colvars:     Initializing a new "angle" component.
 colvars:     # name = "" [default]
 colvars:     # componentCoeff = 1 [default]
 colvars:     # componentExp = 1 [default]
@@ -55,42 +72,42 @@ colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein_C-alpha_1"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group1".
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = -0.1.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein_C-alpha_2"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group2".
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
 colvars:       Initializing atom group "group3".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein_C-alpha_3"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group3".
 colvars:       # printAtomIDs = off [default]
@@ -102,8 +119,8 @@ colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 6
 colvars:   # lowerBoundary = 0
 colvars:   # upperBoundary = 180
-colvars:   # hardLowerBoundary = off [default]
-colvars:   # hardUpperBoundary = off [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
 colvars:   # expandBoundaries = off [default]
 colvars:   # extendedLagrangian = off [default]
 colvars:   # outputValue = on [default]
@@ -116,66 +133,66 @@ colvars:   # corrFunc = off [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "dihedral"
-colvars:   Initializing a new "dihedral" component.
+colvars:     Initializing a new "dihedral" component.
 colvars:     # name = "" [default]
 colvars:     # componentCoeff = 1 [default]
 colvars:     # componentExp = 1 [default]
-colvars:     # period = 0 [default]
+colvars:     # period = 360 [default]
 colvars:     # wrapAround = 0 [default]
 colvars:     # forceNoPBC = off [default]
 colvars:     # scalable = on [default]
 colvars:       Initializing atom group "group1".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein_C-alpha_4"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group1".
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
 colvars:       Initializing atom group "group2".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein_C-alpha_5"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group2".
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
 colvars:       Initializing atom group "group3".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein_C-alpha_6"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group3".
 colvars:       # printAtomIDs = off [default]
 colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
 colvars:       Initializing atom group "group4".
 colvars:       # name = "" [default]
-colvars:       # centerReference = off [default]
-colvars:       # rotateReference = off [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
 colvars:       # atomsOfGroup = "" [default]
 colvars:       # indexGroup = "Protein_C-alpha_7"
 colvars:       # psfSegID =  [default]
 colvars:       # atomsFile = "" [default]
 colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableForces = on [default]
 colvars:       # enableFitGradients = on [default]
 colvars:       Enabling scalable calculation for group "group4".
 colvars:       # printAtomIDs = off [default]
@@ -188,7 +205,7 @@ colvars:   # width = 6
 colvars:   # lowerBoundary = 0
 colvars:   # upperBoundary = 180
 colvars:   # hardLowerBoundary = off [default]
-colvars:   # hardUpperBoundary = off [default]
+colvars:   # hardUpperBoundary = on [default]
 colvars:   # expandBoundaries = off [default]
 colvars:   # extendedLagrangian = off [default]
 colvars:   # outputValue = on [default]
@@ -205,24 +222,20 @@ colvars:   Initializing a new "abf" instance.
 colvars:   # name = "abf1" [default]
 colvars:   # colvars = { angle, dihedral }
 colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 5
-colvars:   # timeStepFactor = 1 [default]
 colvars:   # applyBias = on [default]
-colvars:   # updateBias = on [default]
 colvars:   # hideJacobian = off [default]
 colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
 colvars:   # fullSamples = 1
+colvars:   # minSamples = 0 [default]
 colvars:   # inputPrefix =  [default]
 colvars:   # historyFreq = 5
 colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # integrate = on [default]
-colvars:   # pABFintegrateFreq = 0 [default]
-colvars:   # integrateInitMaxIterations = 10000 [default]
-colvars:   # integrateInitTol = 1e-06 [default]
-colvars:   # integrateMaxIterations = 100 [default]
-colvars:   # integrateTol = 0.0001 [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables biases initialized, 1 in total.
@@ -232,6 +245,31 @@ colvars: ----------------------------------------------------------------------
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - angle colvar component:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars: - Internal-forces free energy estimator:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
 colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
@@ -240,11 +278,13 @@ colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: The final output state file will be "test.colvars.state".
-colvars: Opening trajectory file "test.colvars.traj".
-colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: Updating NAMD interface:
 colvars: updating atomic data (0 atoms).
 colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
 colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
@@ -252,10 +292,8 @@ colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
-colvars: The final output state file will be "test.colvars.state".
-colvars:   Prepared sample and gradient buffers at step 0.
-colvars:   Integrated in 107 steps, error: 9.214e-07
-colvars:   Integrated in 1 steps, error: 5.94947e-07
-colvars:   Integrated in 108 steps, error: 6.6371e-07
-colvars:   Integrated in 1 steps, error: 4.65611e-07
+colvars:   Integrated in 104 steps, error: 8.56105e-07
+colvars:   Integrated in 1 steps, error: 5.31523e-07
+colvars:   Integrated in 104 steps, error: 8.91893e-07
+colvars:   Integrated in 1 steps, error: 5.79252e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.state.stripped b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.state.stripped
index 8e53a7a8c..499e3944a 100644
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.state.stripped
@@ -5,12 +5,12 @@ configuration {
 
 colvar {
   name angle
-  x  9.71572414998837e+01
+  x        97.15724149994
 }
 
 colvar {
   name dihedral
-  x  4.76248133821808e+01
+  x       47.624813382239
 }
 
 abf {
@@ -135,230 +135,230 @@ samples
  0 0 0 0
 
 gradient
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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 }
 
diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.traj b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.traj
index dfd38fd88..7624a943c 100644
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
 # step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
            0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788660e+01 -1.84451705170512e-02  1.84451705170512e-02   4.84876896364254e+01 -2.26204229896581e-02  2.26204229896581e-02 
-           2    9.68825903830946e+01 -1.75928069356493e-02  2.72415739848758e-02   4.83727459141994e+01  1.09239386473433e-01 -3.19992702470586e-02 
-           3    9.69105533161889e+01 -3.36465334276460e-02  3.84570851274245e-02   4.82565768693354e+01  1.87476845673922e-01 -9.44915521383659e-02 
-           4    9.69406101257489e+01 -8.90986865550939e-02  6.07317567661980e-02   4.81501282214438e+01  2.91829502364863e-01 -1.67448927729582e-01 
-           5    9.69674902853240e+01 -1.44712759211668e-01  8.96743086085316e-02   4.80499450162389e+01  4.19420612395337e-01 -2.51333050208649e-01 
-           6    9.69953149267550e+01 -1.91014192106924e-01  0.00000000000000e+00   4.79483470270649e+01  5.72126049702663e-01  0.00000000000000e+00 
-           7    9.70261917919283e+01 -3.39026774573669e-01  3.39026774573669e-01   4.78551169383663e+01  1.09938745929832e+00 -1.09938745929832e+00 
-           8    9.70529963144229e+01 -4.61821781161425e-02  3.62117863631741e-01   4.77722438820399e+01  2.55842715985027e-01 -1.22730881729084e+00 
-           9    9.70984141114285e+01 -2.94041075150722e-02  3.71919232803431e-01   4.76919701530380e+01  3.67640478440557e-01 -1.34985564343769e+00 
-          10    9.71572414998837e+01 -5.65433882318097e-02  3.86055079861384e-01   4.76248133821808e+01  4.86844971550587e-01 -1.47156688632534e+00 
+           1    9.68581311788645e+01 -1.84451708831773e-02  1.84451708831773e-02   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
+           2    9.68825903830917e+01 -1.75928069494257e-02  2.72415743578902e-02   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
+           3    9.69105533161851e+01 -3.36465334818316e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
+           4    9.69406101257451e+01 -8.90986866663619e-02  6.07317571850912e-02   4.81501282214520e+01  2.91829502654486e-01 -1.67448927494802e-01 
+           5    9.69674902853217e+01 -1.44712759388154e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850751e-01 -2.51333050064952e-01 
+           6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
+           7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
+           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309054e-01 -1.22730881825804e+00 
+           9    9.70984141114596e+01 -2.94041075882318e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945811e-01 -1.34985564457331e+00 
+          10    9.71572414999404e+01 -5.65433882803051e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233637e-01 -1.47156688763172e+00 
diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.grad b/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.grad
index 02118c831..0bf169416 100644
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.grad
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.grad
@@ -506,7 +506,7 @@
   9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  5.10000000000000e+01   8.96743086085316e-02 -2.51333050208651e-01
+  9.90000000000000e+01  5.10000000000000e+01   8.96743090627219e-02 -2.51333050064952e-01
   9.90000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -1439,8 +1439,8 @@
   9.90000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  4.50000000000000e+01   3.86055079861383e-01 -1.47156688632533e+00
-  9.90000000000000e+01  5.10000000000000e+01   1.21510007293019e-01 -3.46687391825762e-01
+  9.90000000000000e+01  4.50000000000000e+01   3.86055080717631e-01 -1.47156688763172e+00
+  9.90000000000000e+01  5.10000000000000e+01   1.21510007787255e-01 -3.46687391789234e-01
   9.90000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.pmf b/namd/tests/library/010_angle_dihedral/AutoDiff/test.pmf
index 7c4062cb5..cebc0596e 100644
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.pmf
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   1.51009815636836e+00
-  0.00000000000000e+00  6.00000000000000e+00   1.50899655618504e+00
-  0.00000000000000e+00  1.20000000000000e+01   1.50573250313282e+00
-  0.00000000000000e+00  1.80000000000000e+01   1.50042663529605e+00
-  0.00000000000000e+00  2.40000000000000e+01   1.49327637684030e+00
-  0.00000000000000e+00  3.00000000000000e+01   1.48454793776074e+00
-  0.00000000000000e+00  3.60000000000000e+01   1.47456435168608e+00
-  0.00000000000000e+00  4.20000000000000e+01   1.46368875036872e+00
-  0.00000000000000e+00  4.80000000000000e+01   1.45230208915275e+00
-  0.00000000000000e+00  5.40000000000000e+01   1.44077854619086e+00
-  0.00000000000000e+00  6.00000000000000e+01   1.42946156766158e+00
-  0.00000000000000e+00  6.60000000000000e+01   1.41864385224600e+00
-  0.00000000000000e+00  7.20000000000000e+01   1.40855356556177e+00
-  0.00000000000000e+00  7.80000000000000e+01   1.39934925228003e+00
-  0.00000000000000e+00  8.40000000000000e+01   1.39112230264205e+00
-  0.00000000000000e+00  9.00000000000000e+01   1.38390435251564e+00
-  0.00000000000000e+00  9.60000000000000e+01   1.37767823538270e+00
-  0.00000000000000e+00  1.02000000000000e+02   1.37239071128698e+00
-  0.00000000000000e+00  1.08000000000000e+02   1.36796466765676e+00
-  0.00000000000000e+00  1.14000000000000e+02   1.36430922951965e+00
-  0.00000000000000e+00  1.20000000000000e+02   1.36132859204485e+00
-  0.00000000000000e+00  1.26000000000000e+02   1.35892795622774e+00
-  0.00000000000000e+00  1.32000000000000e+02   1.35701800951155e+00
-  0.00000000000000e+00  1.38000000000000e+02   1.35551760803214e+00
-  0.00000000000000e+00  1.44000000000000e+02   1.35435559578114e+00
-  0.00000000000000e+00  1.50000000000000e+02   1.35347094931678e+00
-  0.00000000000000e+00  1.56000000000000e+02   1.35281330356067e+00
-  0.00000000000000e+00  1.62000000000000e+02   1.35234233943039e+00
-  0.00000000000000e+00  1.68000000000000e+02   1.35202738759063e+00
-  0.00000000000000e+00  1.74000000000000e+02   1.35184684536156e+00
-  0.00000000000000e+00  1.80000000000000e+02   1.35178805878998e+00
+  0.00000000000000e+00  0.00000000000000e+00   1.48914960023406e+00
+  0.00000000000000e+00  6.00000000000000e+00   1.48914960023406e+00
+  0.00000000000000e+00  1.20000000000000e+01   1.48785007565380e+00
+  0.00000000000000e+00  1.80000000000000e+01   1.48401358327113e+00
+  0.00000000000000e+00  2.40000000000000e+01   1.47782212596918e+00
+  0.00000000000000e+00  3.00000000000000e+01   1.46956872638662e+00
+  0.00000000000000e+00  3.60000000000000e+01   1.45964000374214e+00
+  0.00000000000000e+00  4.20000000000000e+01   1.44849030439755e+00
+  0.00000000000000e+00  4.80000000000000e+01   1.43660792502867e+00
+  0.00000000000000e+00  5.40000000000000e+01   1.42447799240520e+00
+  0.00000000000000e+00  6.00000000000000e+01   1.41254530370337e+00
+  0.00000000000000e+00  6.60000000000000e+01   1.40118405771985e+00
+  0.00000000000000e+00  7.20000000000000e+01   1.39067887051663e+00
+  0.00000000000000e+00  7.80000000000000e+01   1.38121843115087e+00
+  0.00000000000000e+00  8.40000000000000e+01   1.37290066825408e+00
+  0.00000000000000e+00  9.00000000000000e+01   1.36574627595313e+00
+  0.00000000000000e+00  9.60000000000000e+01   1.35971570097304e+00
+  0.00000000000000e+00  1.02000000000000e+02   1.35472689887883e+00
+  0.00000000000000e+00  1.08000000000000e+02   1.35067266913506e+00
+  0.00000000000000e+00  1.14000000000000e+02   1.34743368257480e+00
+  0.00000000000000e+00  1.20000000000000e+02   1.34488887281794e+00
+  0.00000000000000e+00  1.26000000000000e+02   1.34292271420427e+00
+  0.00000000000000e+00  1.32000000000000e+02   1.34142914560427e+00
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+  0.00000000000000e+00  1.44000000000000e+02   1.33949784553705e+00
+  0.00000000000000e+00  1.50000000000000e+02   1.33891250829950e+00
+  0.00000000000000e+00  1.56000000000000e+02   1.33850345784339e+00
+  0.00000000000000e+00  1.62000000000000e+02   1.33822784665844e+00
+  0.00000000000000e+00  1.68000000000000e+02   1.33805324009642e+00
+  0.00000000000000e+00  1.74000000000000e+02   1.33795716793342e+00
+  0.00000000000000e+00  1.80000000000000e+02   1.33792648201131e+00
 
-  6.00000000000000e+00  0.00000000000000e+00   1.51119936844973e+00
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-  6.00000000000000e+00  1.20000000000000e+01   1.50675315820936e+00
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-  6.00000000000000e+00  3.00000000000000e+01   1.48517563635349e+00
-  6.00000000000000e+00  3.60000000000000e+01   1.47501056300236e+00
-  6.00000000000000e+00  4.20000000000000e+01   1.46394447872606e+00
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-  6.00000000000000e+00  6.60000000000000e+01   1.41828011987928e+00
-  6.00000000000000e+00  7.20000000000000e+01   1.40811032638904e+00
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-  6.00000000000000e+00  1.26000000000000e+02   1.35868263834429e+00
-  6.00000000000000e+00  1.32000000000000e+02   1.35681303608974e+00
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-  6.00000000000000e+00  1.44000000000000e+02   1.35421660848301e+00
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-  6.00000000000000e+00  1.56000000000000e+02   1.35271975552620e+00
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-  6.00000000000000e+00  1.68000000000000e+02   1.35196006842721e+00
-  6.00000000000000e+00  1.74000000000000e+02   1.35178598154034e+00
-  6.00000000000000e+00  1.80000000000000e+02   1.35172931437688e+00
+  6.00000000000000e+00  0.00000000000000e+00   1.48914960023406e+00
+  6.00000000000000e+00  6.00000000000000e+00   1.48914960023406e+00
+  6.00000000000000e+00  1.20000000000000e+01   1.48785007565380e+00
+  6.00000000000000e+00  1.80000000000000e+01   1.48401358327113e+00
+  6.00000000000000e+00  2.40000000000000e+01   1.47782212596918e+00
+  6.00000000000000e+00  3.00000000000000e+01   1.46956872638662e+00
+  6.00000000000000e+00  3.60000000000000e+01   1.45964000374214e+00
+  6.00000000000000e+00  4.20000000000000e+01   1.44849030439755e+00
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+  6.00000000000000e+00  6.00000000000000e+01   1.41254530370337e+00
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+  6.00000000000000e+00  9.00000000000000e+01   1.36574627595313e+00
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+  6.00000000000000e+00  1.14000000000000e+02   1.34743368257480e+00
+  6.00000000000000e+00  1.20000000000000e+02   1.34488887281794e+00
+  6.00000000000000e+00  1.26000000000000e+02   1.34292271420427e+00
+  6.00000000000000e+00  1.32000000000000e+02   1.34142914560427e+00
+  6.00000000000000e+00  1.38000000000000e+02   1.34031434372184e+00
+  6.00000000000000e+00  1.44000000000000e+02   1.33949784553705e+00
+  6.00000000000000e+00  1.50000000000000e+02   1.33891250829950e+00
+  6.00000000000000e+00  1.56000000000000e+02   1.33850345784339e+00
+  6.00000000000000e+00  1.62000000000000e+02   1.33822784665844e+00
+  6.00000000000000e+00  1.68000000000000e+02   1.33805324009642e+00
+  6.00000000000000e+00  1.74000000000000e+02   1.33795716793342e+00
+  6.00000000000000e+00  1.80000000000000e+02   1.33792648201131e+00
 
-  1.20000000000000e+01  0.00000000000000e+00   1.51454386262391e+00
-  1.20000000000000e+01  6.00000000000000e+00   1.51336051089765e+00
-  1.20000000000000e+01  1.20000000000000e+01   1.50985364113134e+00
-  1.20000000000000e+01  1.80000000000000e+01   1.50415040589911e+00
-  1.20000000000000e+01  2.40000000000000e+01   1.49646206451206e+00
-  1.20000000000000e+01  3.00000000000000e+01   1.48707850591901e+00
-  1.20000000000000e+01  3.60000000000000e+01   1.47635790334072e+00
-  1.20000000000000e+01  4.20000000000000e+01   1.46470795614787e+00
-  1.20000000000000e+01  4.80000000000000e+01   1.45256084595304e+00
-  1.20000000000000e+01  5.40000000000000e+01   1.44034040214603e+00
-  1.20000000000000e+01  6.00000000000000e+01   1.42843155583286e+00
-  1.20000000000000e+01  6.60000000000000e+01   1.41715411214820e+00
-  1.20000000000000e+01  7.20000000000000e+01   1.40674703862343e+00
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-  1.20000000000000e+01  1.44000000000000e+02   1.35380528858478e+00
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+  1.20000000000000e+01  1.80000000000000e+01   1.48519092908182e+00
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+  1.20000000000000e+01  1.14000000000000e+02   1.34708683253640e+00
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+  1.20000000000000e+01  1.44000000000000e+02   1.33938198041945e+00
+  1.20000000000000e+01  1.50000000000000e+02   1.33882394658484e+00
+  1.20000000000000e+01  1.56000000000000e+02   1.33843671204007e+00
+  1.20000000000000e+01  1.62000000000000e+02   1.33817727057769e+00
+  1.20000000000000e+01  1.68000000000000e+02   1.33801400224807e+00
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+  1.20000000000000e+01  1.80000000000000e+02   1.33789625563360e+00
 
-  1.80000000000000e+01  0.00000000000000e+00   1.52025449582246e+00
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-  1.80000000000000e+01  6.00000000000000e+01   1.42701962821370e+00
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+  1.80000000000000e+01  1.26000000000000e+02   1.34198346863879e+00
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+  1.62000000000000e+02  1.56000000000000e+02   1.37458858597898e+00
+  1.62000000000000e+02  1.62000000000000e+02   1.37304262839421e+00
+  1.62000000000000e+02  1.68000000000000e+02   1.37196975851664e+00
+  1.62000000000000e+02  1.74000000000000e+02   1.37133860294380e+00
+  1.62000000000000e+02  1.80000000000000e+02   1.37113011191069e+00
 
-  1.68000000000000e+02  0.00000000000000e+00   1.72702078015689e+00
-  1.68000000000000e+02  6.00000000000000e+00   1.72510487357364e+00
-  1.68000000000000e+02  1.20000000000000e+01   1.71936275553161e+00
-  1.68000000000000e+02  1.80000000000000e+01   1.70982518148575e+00
-  1.68000000000000e+02  2.40000000000000e+01   1.69658541993359e+00
-  1.68000000000000e+02  3.00000000000000e+01   1.67985300885576e+00
-  1.68000000000000e+02  3.60000000000000e+01   1.66000812024160e+00
-  1.68000000000000e+02  4.20000000000000e+01   1.63763471788103e+00
-  1.68000000000000e+02  4.80000000000000e+01   1.61350755211440e+00
-  1.68000000000000e+02  5.40000000000000e+01   1.58852348329830e+00
-  1.68000000000000e+02  6.00000000000000e+01   1.56359111245295e+00
-  1.68000000000000e+02  6.60000000000000e+01   1.53951822920961e+00
-  1.68000000000000e+02  7.20000000000000e+01   1.51693371496336e+00
-  1.68000000000000e+02  7.80000000000000e+01   1.49625662226764e+00
-  1.68000000000000e+02  8.40000000000000e+01   1.47770714655045e+00
-  1.68000000000000e+02  9.00000000000000e+01   1.46134126323227e+00
-  1.68000000000000e+02  9.60000000000000e+01   1.44709607508822e+00
-  1.68000000000000e+02  1.02000000000000e+02   1.43483191735079e+00
-  1.68000000000000e+02  1.08000000000000e+02   1.42436769695195e+00
-  1.68000000000000e+02  1.14000000000000e+02   1.41550620133135e+00
-  1.68000000000000e+02  1.20000000000000e+02   1.40805232797620e+00
-  1.68000000000000e+02  1.26000000000000e+02   1.40182314561664e+00
-  1.68000000000000e+02  1.32000000000000e+02   1.39665423677705e+00
-  1.68000000000000e+02  1.38000000000000e+02   1.39240173856734e+00
-  1.68000000000000e+02  1.44000000000000e+02   1.38894337286214e+00
-  1.68000000000000e+02  1.50000000000000e+02   1.38617696458263e+00
-  1.68000000000000e+02  1.56000000000000e+02   1.38401975468554e+00
-  1.68000000000000e+02  1.62000000000000e+02   1.38240649543985e+00
-  1.68000000000000e+02  1.68000000000000e+02   1.38128803145701e+00
-  1.68000000000000e+02  1.74000000000000e+02   1.38063035623614e+00
-  1.68000000000000e+02  1.80000000000000e+02   1.38041334134883e+00
+  1.68000000000000e+02  0.00000000000000e+00   1.70342286409870e+00
+  1.68000000000000e+02  6.00000000000000e+00   1.70342286409870e+00
+  1.68000000000000e+02  1.20000000000000e+01   1.70119549942287e+00
+  1.68000000000000e+02  1.80000000000000e+01   1.69455622627732e+00
+  1.68000000000000e+02  2.40000000000000e+01   1.68364801577491e+00
+  1.68000000000000e+02  3.00000000000000e+01   1.66874882591451e+00
+  1.68000000000000e+02  3.60000000000000e+01   1.65031272589432e+00
+  1.68000000000000e+02  4.20000000000000e+01   1.62899527944282e+00
+  1.68000000000000e+02  4.80000000000000e+01   1.60563696658571e+00
+  1.68000000000000e+02  5.40000000000000e+01   1.58119150557009e+00
+  1.68000000000000e+02  6.00000000000000e+01   1.55661618331178e+00
+  1.68000000000000e+02  6.60000000000000e+01   1.53275919160393e+00
+  1.68000000000000e+02  7.20000000000000e+01   1.51028256972960e+00
+  1.68000000000000e+02  7.80000000000000e+01   1.48963193552555e+00
+  1.68000000000000e+02  8.40000000000000e+01   1.47104937633271e+00
+  1.68000000000000e+02  9.00000000000000e+01   1.45460759677822e+00
+  1.68000000000000e+02  9.60000000000000e+01   1.44025746179557e+00
+  1.68000000000000e+02  1.02000000000000e+02   1.42786972923426e+00
+  1.68000000000000e+02  1.08000000000000e+02   1.41727177885111e+00
+  1.68000000000000e+02  1.14000000000000e+02   1.40827297347130e+00
+  1.68000000000000e+02  1.20000000000000e+02   1.40068297862873e+00
+  1.68000000000000e+02  1.26000000000000e+02   1.39432295530737e+00
+  1.68000000000000e+02  1.32000000000000e+02   1.38903136006810e+00
+  1.68000000000000e+02  1.38000000000000e+02   1.38466669310341e+00
+  1.68000000000000e+02  1.44000000000000e+02   1.38110843415143e+00
+  1.68000000000000e+02  1.50000000000000e+02   1.37825569945775e+00
+  1.68000000000000e+02  1.56000000000000e+02   1.37602666296572e+00
+  1.68000000000000e+02  1.62000000000000e+02   1.37435685775457e+00
+  1.68000000000000e+02  1.68000000000000e+02   1.37319753154558e+00
+  1.68000000000000e+02  1.74000000000000e+02   1.37251528592927e+00
+  1.68000000000000e+02  1.80000000000000e+02   1.37228994751759e+00
 
-  1.74000000000000e+02  0.00000000000000e+00   1.72137962824734e+00
-  1.74000000000000e+02  6.00000000000000e+00   1.71949528345194e+00
-  1.74000000000000e+02  1.20000000000000e+01   1.71386168941394e+00
-  1.74000000000000e+02  1.80000000000000e+01   1.70454751507555e+00
-  1.74000000000000e+02  2.40000000000000e+01   1.69169689983207e+00
-  1.74000000000000e+02  3.00000000000000e+01   1.67556489118314e+00
-  1.74000000000000e+02  3.60000000000000e+01   1.65655032036886e+00
-  1.74000000000000e+02  4.20000000000000e+01   1.63520986901858e+00
-  1.74000000000000e+02  4.80000000000000e+01   1.61224037681334e+00
-  1.74000000000000e+02  5.40000000000000e+01   1.58842499762322e+00
-  1.74000000000000e+02  6.00000000000000e+01   1.56455493636940e+00
-  1.74000000000000e+02  6.60000000000000e+01   1.54134791132167e+00
-  1.74000000000000e+02  7.20000000000000e+01   1.51938647992106e+00
-  1.74000000000000e+02  7.80000000000000e+01   1.49908651903918e+00
-  1.74000000000000e+02  8.40000000000000e+01   1.48069676656360e+00
-  1.74000000000000e+02  9.00000000000000e+01   1.46431901304774e+00
-  1.74000000000000e+02  9.60000000000000e+01   1.44993993616740e+00
-  1.74000000000000e+02  1.02000000000000e+02   1.43746555231397e+00
-  1.74000000000000e+02  1.08000000000000e+02   1.42675161624284e+00
-  1.74000000000000e+02  1.14000000000000e+02   1.41762864442397e+00
-  1.74000000000000e+02  1.20000000000000e+02   1.40992004847724e+00
-  1.74000000000000e+02  1.26000000000000e+02   1.40345491840342e+00
-  1.74000000000000e+02  1.32000000000000e+02   1.39807515648810e+00
-  1.74000000000000e+02  1.38000000000000e+02   1.39363995507205e+00
-  1.74000000000000e+02  1.44000000000000e+02   1.39002722559773e+00
-  1.74000000000000e+02  1.50000000000000e+02   1.38713424292960e+00
-  1.74000000000000e+02  1.56000000000000e+02   1.38487642807673e+00
-  1.74000000000000e+02  1.62000000000000e+02   1.38318705222206e+00
-  1.74000000000000e+02  1.68000000000000e+02   1.38201541431330e+00
-  1.74000000000000e+02  1.74000000000000e+02   1.38132631103237e+00
-  1.74000000000000e+02  1.80000000000000e+02   1.38109883401216e+00
+  1.74000000000000e+02  0.00000000000000e+00   1.69701594014181e+00
+  1.74000000000000e+02  6.00000000000000e+00   1.69701594014181e+00
+  1.74000000000000e+02  1.20000000000000e+01   1.69487099921211e+00
+  1.74000000000000e+02  1.80000000000000e+01   1.68848972924134e+00
+  1.74000000000000e+02  2.40000000000000e+01   1.67804186218289e+00
+  1.74000000000000e+02  3.00000000000000e+01   1.66383223301795e+00
+  1.74000000000000e+02  3.60000000000000e+01   1.64632035097168e+00
+  1.74000000000000e+02  4.20000000000000e+01   1.62612635345406e+00
+  1.74000000000000e+02  4.80000000000000e+01   1.60400785653092e+00
+  1.74000000000000e+02  5.40000000000000e+01   1.58080316996328e+00
+  1.74000000000000e+02  6.00000000000000e+01   1.55735147982183e+00
+  1.74000000000000e+02  6.60000000000000e+01   1.53441157106205e+00
+  1.74000000000000e+02  7.20000000000000e+01   1.51260002414840e+00
+  1.74000000000000e+02  7.80000000000000e+01   1.49236079003394e+00
+  1.74000000000000e+02  8.40000000000000e+01   1.47396537038188e+00
+  1.74000000000000e+02  9.00000000000000e+01   1.45753378187759e+00
+  1.74000000000000e+02  9.60000000000000e+01   1.44306717355685e+00
+  1.74000000000000e+02  1.02000000000000e+02   1.43048304131383e+00
+  1.74000000000000e+02  1.08000000000000e+02   1.41964608794347e+00
+  1.74000000000000e+02  1.14000000000000e+02   1.41039411689685e+00
+  1.74000000000000e+02  1.20000000000000e+02   1.40255595038609e+00
+  1.74000000000000e+02  1.26000000000000e+02   1.39596510147517e+00
+  1.74000000000000e+02  1.32000000000000e+02   1.39046663436318e+00
+  1.74000000000000e+02  1.38000000000000e+02   1.38592222882702e+00
+  1.74000000000000e+02  1.44000000000000e+02   1.38221188152325e+00
+  1.74000000000000e+02  1.50000000000000e+02   1.37923415456052e+00
+  1.74000000000000e+02  1.56000000000000e+02   1.37690568117342e+00
+  1.74000000000000e+02  1.62000000000000e+02   1.37516049398570e+00
+  1.74000000000000e+02  1.68000000000000e+02   1.37394851638072e+00
+  1.74000000000000e+02  1.74000000000000e+02   1.37323510427122e+00
+  1.74000000000000e+02  1.80000000000000e+02   1.37299940533975e+00
 
-  1.80000000000000e+02  0.00000000000000e+00   1.71950717027158e+00
-  1.80000000000000e+02  6.00000000000000e+00   1.71763469034113e+00
-  1.80000000000000e+02  1.20000000000000e+01   1.71204109254773e+00
-  1.80000000000000e+02  1.80000000000000e+01   1.70280652254112e+00
-  1.80000000000000e+02  2.40000000000000e+01   1.69008997457239e+00
-  1.80000000000000e+02  3.00000000000000e+01   1.67415946813868e+00
-  1.80000000000000e+02  3.60000000000000e+01   1.65541840600784e+00
-  1.80000000000000e+02  4.20000000000000e+01   1.63441424578470e+00
-  1.80000000000000e+02  4.80000000000000e+01   1.61181912643233e+00
-  1.80000000000000e+02  5.40000000000000e+01   1.58838127862193e+00
-  1.80000000000000e+02  6.00000000000000e+01   1.56485578684440e+00
-  1.80000000000000e+02  6.60000000000000e+01   1.54193226170038e+00
-  1.80000000000000e+02  7.20000000000000e+01   1.52017775776025e+00
-  1.80000000000000e+02  7.80000000000000e+01   1.50000632286310e+00
-  1.80000000000000e+02  8.40000000000000e+01   1.48167451203620e+00
-  1.80000000000000e+02  9.00000000000000e+01   1.46529791209370e+00
-  1.80000000000000e+02  9.60000000000000e+01   1.45087910970048e+00
-  1.80000000000000e+02  1.02000000000000e+02   1.43833871846121e+00
-  1.80000000000000e+02  1.08000000000000e+02   1.42754465660285e+00
-  1.80000000000000e+02  1.14000000000000e+02   1.41833662258694e+00
-  1.80000000000000e+02  1.20000000000000e+02   1.41054452465612e+00
-  1.80000000000000e+02  1.26000000000000e+02   1.40400145185257e+00
-  1.80000000000000e+02  1.32000000000000e+02   1.39855177127351e+00
-  1.80000000000000e+02  1.38000000000000e+02   1.39405569373783e+00
-  1.80000000000000e+02  1.44000000000000e+02   1.39039153489000e+00
-  1.80000000000000e+02  1.50000000000000e+02   1.38745617270075e+00
-  1.80000000000000e+02  1.56000000000000e+02   1.38516474450159e+00
-  1.80000000000000e+02  1.62000000000000e+02   1.38344975278396e+00
-  1.80000000000000e+02  1.68000000000000e+02   1.38226031224452e+00
-  1.80000000000000e+02  1.74000000000000e+02   1.38156058387008e+00
-  1.80000000000000e+02  1.80000000000000e+02   1.38132948034468e+00
+  1.80000000000000e+02  0.00000000000000e+00   1.69489923742984e+00
+  1.80000000000000e+02  6.00000000000000e+00   1.69489923742984e+00
+  1.80000000000000e+02  1.20000000000000e+01   1.69278273774583e+00
+  1.80000000000000e+02  1.80000000000000e+01   1.68648997357021e+00
+  1.80000000000000e+02  2.40000000000000e+01   1.67619793079108e+00
+  1.80000000000000e+02  3.00000000000000e+01   1.66221796423785e+00
+  1.80000000000000e+02  3.60000000000000e+01   1.64500998778717e+00
+  1.80000000000000e+02  4.20000000000000e+01   1.62518195253606e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.60346497212510e+00
+  1.80000000000000e+02  5.40000000000000e+01   1.58066169431654e+00
+  1.80000000000000e+02  6.00000000000000e+01   1.55757505317220e+00
+  1.80000000000000e+02  6.60000000000000e+01   1.53493567658449e+00
+  1.80000000000000e+02  7.20000000000000e+01   1.51334524406805e+00
+  1.80000000000000e+02  7.80000000000000e+01   1.49324613044818e+00
+  1.80000000000000e+02  8.40000000000000e+01   1.47491786020920e+00
+  1.80000000000000e+02  9.00000000000000e+01   1.45849490693207e+00
+  1.80000000000000e+02  9.60000000000000e+01   1.44399456976402e+00
+  1.80000000000000e+02  1.02000000000000e+02   1.43134902922820e+00
+  1.80000000000000e+02  1.08000000000000e+02   1.42043565153118e+00
+  1.80000000000000e+02  1.14000000000000e+02   1.41110134879608e+00
+  1.80000000000000e+02  1.20000000000000e+02   1.40318190187873e+00
+  1.80000000000000e+02  1.26000000000000e+02   1.39651486259770e+00
+  1.80000000000000e+02  1.32000000000000e+02   1.39094792750598e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.38634382576128e+00
+  1.80000000000000e+02  1.44000000000000e+02   1.38258276975706e+00
+  1.80000000000000e+02  1.50000000000000e+02   1.37956323120541e+00
+  1.80000000000000e+02  1.56000000000000e+02   1.37720147974074e+00
+  1.80000000000000e+02  1.62000000000000e+02   1.37543090981897e+00
+  1.80000000000000e+02  1.68000000000000e+02   1.37420128044925e+00
+  1.80000000000000e+02  1.74000000000000e+02   1.37347721037674e+00
+  1.80000000000000e+02  1.80000000000000e+02   1.37323801650040e+00
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out
index 6a672dfff..4ee8d5919 100644
--- a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out
@@ -2,14 +2,25 @@ colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
 colvars:   https://doi.org/10.1080/00268976.2013.813594
 colvars: as well as all other papers listed below for individual features used.
-colvars: SMP parallelism is enabled; if needed, use "smp off" to override this.
-colvars: This version was built with the C++11 standard or higher.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
 colvars: Redefining the Tcl "cv" command to the new script interface.
 colvars: The final output state file will be "test.colvars.state".
 colvars: ----------------------------------------------------------------------
 colvars: Reading new configuration:
 colvars: # units = "" [default]
-colvars: # smp = on [default]
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
 colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 0 [default]
 colvars: # scriptedColvarForces = off [default]
@@ -18,7 +29,7 @@ colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "s"
-colvars:   Initializing a new "rmsd" component.
+colvars:     Initializing a new "rmsd" component.
 colvars:     # name = "" [default]
 colvars:     # componentCoeff = 1 [default]
 colvars:     # componentExp = 1 [default]
@@ -45,7 +56,7 @@ colvars:     # refPositionsCol = "" [default]
 colvars:     Warning: beginning from 2019-11-26 the XYZ file reader assumes Angstrom units.
 colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
 colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
-colvars:   Initializing a new "rmsd" component.
+colvars:     Initializing a new "rmsd" component.
 colvars:     # name = "" [default]
 colvars:     # componentCoeff = 1 [default]
 colvars:     # componentExp = 1 [default]
@@ -83,14 +94,14 @@ colvars:   # timeStepFactor = 1 [default]
 colvars:   # width = 0.05
 colvars:   # lowerBoundary = -0.2
 colvars:   # upperBoundary = 1.2
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
 colvars:   Reading legacy options lowerWall and lowerWallConstant: consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).
 colvars:   # lowerWall = -0.2
 colvars:   Reading legacy options upperWall and upperWallConstant: consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).
 colvars:   # upperWall = 1.2
 colvars:   Generating a new harmonicWalls bias for compatibility purposes.
-colvars:   # hardLowerBoundary = off [default]
-colvars:   # hardUpperBoundary = off [default]
-colvars:   # expandBoundaries = off [default]
 colvars:   # extendedLagrangian = on
 colvars:   Enabling the extended Lagrangian term for colvar "s".
 colvars:   # extendedTemp = 300 [default]
@@ -112,7 +123,7 @@ colvars:   # corrFunc = off [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "z"
-colvars:   Initializing a new "rmsd" component.
+colvars:     Initializing a new "rmsd" component.
 colvars:     # name = "" [default]
 colvars:     # componentCoeff = 1 [default]
 colvars:     # componentExp = 1 [default]
@@ -138,7 +149,7 @@ colvars:     # refPositionsFile = "../Common/da.xyz"
 colvars:     # refPositionsCol = "" [default]
 colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
 colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
-colvars:   Initializing a new "rmsd" component.
+colvars:     Initializing a new "rmsd" component.
 colvars:     # name = "" [default]
 colvars:     # componentCoeff = 1 [default]
 colvars:     # componentExp = 1 [default]
@@ -204,17 +215,18 @@ colvars:   Initializing a new "abf" instance.
 colvars:   # name = "abf1" [default]
 colvars:   # colvars = { s, z }
 colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 0 [default]
-colvars:   # timeStepFactor = 1 [default]
 colvars:   # applyBias = on [default]
-colvars:   # updateBias = on [default]
 colvars:   # hideJacobian = off [default]
 colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
 colvars:   # fullSamples = 0
+colvars:   # minSamples = 0 [default]
 colvars:   # inputPrefix =  [default]
 colvars:   # historyFreq = 0 [default]
 colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
@@ -223,7 +235,15 @@ colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables biases initialized, 1 in total.
 colvars: # units = "" [default]
-colvars: # smp = on [default]
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
 colvars: # colvarsTrajFrequency = 1 [default]
 colvars: # colvarsRestartFrequency = 0 [default]
 colvars: # scriptedColvarForces = off [default]
@@ -232,13 +252,15 @@ colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables initialized, 2 in total.
 colvars: ----------------------------------------------------------------------
+colvars:   # targetLowerWalls =  [default]
+colvars:   # targetUpperWalls =  [default]
 colvars:   Initializing a new "harmonicwalls" instance.
 colvars:   # name = "sw"
 colvars:   # colvars = { s }
 colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 0 [default]
-colvars:   # timeStepFactor = 1
 colvars:   # writeTISamples = off [default]
 colvars:   # writeTIPMF = off [default]
 colvars:   # forceConstant = 1 [default]
@@ -248,6 +270,10 @@ colvars:   # lowerWalls = { -0.2 }
 colvars:   # upperWalls = { 1.2 }
 colvars:   # lowerWallConstant = 0.025
 colvars:   # upperWallConstant = 0.025
+colvars:   # targetLowerWalls = { 0 } [default]
+colvars:   Target lower walls were not provided.
+colvars:   # targetUpperWalls = { 0 } [default]
+colvars:   Target upper walls were not provided.
 colvars:   The lower wall force constant for colvar "s" will be rescaled to 10 according to the specified width (0.05).
 colvars:   The upper wall force constant for colvar "s" will be rescaled to 10 according to the specified width (0.05).
 colvars: ----------------------------------------------------------------------
@@ -272,6 +298,9 @@ colvars: - harmonicWalls colvar bias implementation:
 colvars: - rmsd colvar component:
 colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
 colvars: 
+colvars: - Scripted functions (Tcl):
+colvars:   Fiorin2024 https://doi.org/10.1021/acs.jpcb.4c05604
+colvars: 
 colvars: - ABF colvar bias implementation:
 colvars:   Henin2010 https://doi.org/10.1021/ct9004432
 colvars: 
@@ -285,27 +314,26 @@ colvars:
 colvars: - NAMD engine:
 colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
 colvars: 
-colvars: - Scripted functions (Tcl):
-colvars:   n/a 
-colvars: 
 colvars: updating target temperature (T = 300 K).
 colvars: Updating NAMD interface:
 colvars: updating atomic data (104 atoms).
 colvars: updating group data (0 scalable groups, 0 atoms in total).
 colvars: updating grid object data (0 grid objects in total).
 colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
 colvars: Re-initialized atom group for variable "s":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
 colvars: Re-initialized atom group for variable "s":1/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
 colvars: Re-initialized atom group for variable "z":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
 colvars: Re-initialized atom group for variable "z":1/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
-colvars: The final output state file will be "test.colvars.state".
 colvars: PathCV WARNING: less than 2 RMSDs are above threshold, selecting 2 closest images
 colvars: PathCV STEP 1   next pathCV flags  1 1
-colvars:   Prepared sample and gradient buffers at step 0.
+colvars:   Initializing extended coordinate to colvar value.
+colvars:   Initializing extended coordinate to colvar value.
 colvars: PathCV WARNING: less than 2 RMSDs are above threshold, selecting 2 closest images
 colvars: PathCV STEP 6   next pathCV flags  1 1
 colvars: PathCV WARNING: less than 2 RMSDs are above threshold, selecting 2 closest images
 colvars: PathCV STEP 11   next pathCV flags  1 1
 colvars: Saving collective variables state to "test.colvars.state".
-colvars:   Integrated in 143 steps, error: 9.02625e-07
-colvars:   Integrated in 142 steps, error: 9.86746e-07
+colvars:   Integrated in 128 steps, error: 8.81688e-07
+colvars:   Integrated in 10000 steps, error: -nan
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped
index b92ecc6e5..3da9773cd 100644
--- a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped
@@ -5,16 +5,16 @@ configuration {
 
 colvar {
   name s
-  x 1.88169145390613e-215
-  extended_x  1.40893578825849e-04
-  extended_v  4.15362186545699e-05
+  x  1.8816914539061e-215
+  extended_x   0.00014089357882585
+  extended_v    4.153621865457e-05
 }
 
 colvar {
   name z
-  x  4.99983213750952e-01
-  extended_x  5.04137015603104e-01
-  extended_v -3.06370867449497e-05
+  x      0.49998321375095
+  extended_x       0.5041370156031
+  extended_v   -3.063708674495e-05
 }
 
 abf {
@@ -166,288 +166,571 @@ samples
  0 0 0 0 0 0 0 0
 
 gradient
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- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -470,7 +753,6 @@ z_samples
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 1 9 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -588,288 +870,6 @@ z_samples
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
-
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- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
- 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
 }
 
 restraint {
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj
index 9cf5172d1..672537062 100644
--- a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj
@@ -4,9 +4,9 @@
            2   2.60900847780748e-215  2.49556789490259e-06   5.04017921282668e-01  5.04210587066118e-01  
            3   2.48746781445528e-215  1.20892555960855e-05   5.03926056790795e-01  5.04200282559501e-01  
            4   2.33750613647379e-215  2.56988998248665e-05   5.03744681560205e-01  5.04187067003941e-01  
-           5   2.19483238621295e-215  3.90282685346562e-05   5.03426534412398e-01  5.04174033567399e-01  
-           6   2.06821654791110e-215  5.36535999110737e-05   5.02954037863991e-01  5.04164509109472e-01  
+           5   2.19483238621302e-215  3.90282685346562e-05   5.03426534412400e-01  5.04174033567399e-01  
+           6   2.06821654791568e-215  5.36535999110737e-05   5.02954037863991e-01  5.04164509109472e-01  
            7   1.99245194229624e-215  7.03868185877368e-05   5.02333848769048e-01  5.04158701221282e-01  
-           8   1.94607036513624e-215  9.12708950263107e-05   5.01589215390416e-01  5.04154123763789e-01  
+           8   1.94607036513618e-215  9.12708950263107e-05   5.01589215390414e-01  5.04154123763789e-01  
            9   1.90199211917260e-215  1.17295911614485e-04   5.00772663551120e-01  5.04148101532508e-01  
           10   1.88169145390613e-215  1.40893578825849e-04   4.99983213750952e-01  5.04137015603104e-01  
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.pmf b/namd/tests/library/018_pathCV/AutoDiff/test.pmf
index 68438f4fa..645aaf54d 100644
--- a/namd/tests/library/018_pathCV/AutoDiff/test.pmf
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.pmf
@@ -2,1220 +2,1220 @@
 # -2.25000000000000e-01  5.00000000000000e-02         29  0
 # -5.25000000000000e-01  5.00000000000000e-02         41  0
 
- -2.00000000000000e-01 -5.00000000000000e-01   5.69586149951569e-02
- -2.00000000000000e-01 -4.50000000000000e-01   5.69382966644937e-02
- -2.00000000000000e-01 -4.00000000000000e-01   5.68769461750447e-02
- -2.00000000000000e-01 -3.50000000000000e-01   5.67733665267178e-02
- -2.00000000000000e-01 -3.00000000000000e-01   5.66255457146456e-02
- -2.00000000000000e-01 -2.50000000000000e-01   5.64306427548948e-02
- -2.00000000000000e-01 -2.00000000000000e-01   5.61849600753329e-02
- -2.00000000000000e-01 -1.50000000000000e-01   5.58840288715106e-02
- -2.00000000000000e-01 -1.00000000000000e-01   5.55227848234053e-02
- -2.00000000000000e-01 -5.00000000000000e-02   5.50959454137594e-02
- -2.00000000000000e-01  0.00000000000000e+00   5.45988989681669e-02
- -2.00000000000000e-01  5.00000000000000e-02   5.40294992011255e-02
- -2.00000000000000e-01  1.00000000000000e-01   5.33916589593868e-02
- -2.00000000000000e-01  1.50000000000000e-01   5.27022394910228e-02
- -2.00000000000000e-01  2.00000000000000e-01   5.20040670648128e-02
- -2.00000000000000e-01  2.50000000000000e-01   5.13897033729455e-02
- -2.00000000000000e-01  3.00000000000000e-01   5.10423626115960e-02
- -2.00000000000000e-01  3.50000000000000e-01   5.12985377781979e-02
- -2.00000000000000e-01  4.00000000000000e-01   5.27181985397260e-02
- -2.00000000000000e-01  4.50000000000000e-01   5.60782581523479e-02
- -2.00000000000000e-01  5.00000000000000e-01   6.20237943536309e-02
- -2.00000000000000e-01  5.50000000000000e-01   6.98823887905351e-02
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- -2.00000000000000e-01  6.50000000000000e-01   7.96239617900707e-02
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- -2.00000000000000e-01  8.50000000000000e-01   8.11731427050515e-02
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- -2.00000000000000e-01  1.10000000000000e+00   7.84861755647861e-02
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- -2.00000000000000e-01  1.35000000000000e+00   7.71553039111600e-02
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- -2.00000000000000e-01  1.45000000000000e+00   7.69776442679124e-02
- -2.00000000000000e-01  1.50000000000000e+00   7.69557395004421e-02
+ -2.00000000000000e-01 -5.00000000000000e-01   5.67940656609644e-02
+ -2.00000000000000e-01 -4.50000000000000e-01   5.67940656609644e-02
+ -2.00000000000000e-01 -4.00000000000000e-01   5.67677010144217e-02
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+ -2.00000000000000e-01  1.45000000000000e+00   7.77782178651348e-02
+ -2.00000000000000e-01  1.50000000000000e+00   7.77530190265849e-02
 
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+  1.10000000000000e+00  1.50000000000000e+00   7.22540495056774e-02
 
-  1.15000000000000e+00 -5.00000000000000e-01   6.20485609017337e-02
-  1.15000000000000e+00 -4.50000000000000e-01   6.20606115237028e-02
-  1.15000000000000e+00 -4.00000000000000e-01   6.20968097017544e-02
-  1.15000000000000e+00 -3.50000000000000e-01   6.21572410291926e-02
-  1.15000000000000e+00 -3.00000000000000e-01   6.22420325071394e-02
-  1.15000000000000e+00 -2.50000000000000e-01   6.23513337406164e-02
-  1.15000000000000e+00 -2.00000000000000e-01   6.24852954436991e-02
-  1.15000000000000e+00 -1.50000000000000e-01   6.26440279462125e-02
-  1.15000000000000e+00 -1.00000000000000e-01   6.28275722434023e-02
-  1.15000000000000e+00 -5.00000000000000e-02   6.30358455482548e-02
-  1.15000000000000e+00  0.00000000000000e+00   6.32686208362773e-02
-  1.15000000000000e+00  5.00000000000000e-02   6.35254304495529e-02
-  1.15000000000000e+00  1.00000000000000e-01   6.38055547987662e-02
-  1.15000000000000e+00  1.50000000000000e-01   6.41079561273551e-02
-  1.15000000000000e+00  2.00000000000000e-01   6.44312287155330e-02
-  1.15000000000000e+00  2.50000000000000e-01   6.47736145754775e-02
-  1.15000000000000e+00  3.00000000000000e-01   6.51329287854781e-02
-  1.15000000000000e+00  3.50000000000000e-01   6.55066112854186e-02
-  1.15000000000000e+00  4.00000000000000e-01   6.58917469362351e-02
-  1.15000000000000e+00  4.50000000000000e-01   6.62850747722371e-02
-  1.15000000000000e+00  5.00000000000000e-01   6.66831327300227e-02
-  1.15000000000000e+00  5.50000000000000e-01   6.70822733332530e-02
-  1.15000000000000e+00  6.00000000000000e-01   6.74788501326990e-02
-  1.15000000000000e+00  6.50000000000000e-01   6.78692395716269e-02
-  1.15000000000000e+00  7.00000000000000e-01   6.82499937430635e-02
-  1.15000000000000e+00  7.50000000000000e-01   6.86179279906919e-02
-  1.15000000000000e+00  8.00000000000000e-01   6.89701534565138e-02
-  1.15000000000000e+00  8.50000000000000e-01   6.93041967997077e-02
-  1.15000000000000e+00  9.00000000000000e-01   6.96179198301409e-02
-  1.15000000000000e+00  9.50000000000000e-01   6.99096143033165e-02
-  1.15000000000000e+00  1.00000000000000e+00   7.01779369482837e-02
-  1.15000000000000e+00  1.05000000000000e+00   7.04218679540311e-02
-  1.15000000000000e+00  1.10000000000000e+00   7.06407184464224e-02
-  1.15000000000000e+00  1.15000000000000e+00   7.08340256829020e-02
-  1.15000000000000e+00  1.20000000000000e+00   7.10015372852586e-02
-  1.15000000000000e+00  1.25000000000000e+00   7.11431517070459e-02
-  1.15000000000000e+00  1.30000000000000e+00   7.12588592897220e-02
-  1.15000000000000e+00  1.35000000000000e+00   7.13487215862813e-02
-  1.15000000000000e+00  1.40000000000000e+00   7.14128249541996e-02
-  1.15000000000000e+00  1.45000000000000e+00   7.14512471791521e-02
-  1.15000000000000e+00  1.50000000000000e+00   7.14640500860344e-02
+  1.15000000000000e+00 -5.00000000000000e-01   6.25045107188652e-02
+  1.15000000000000e+00 -4.50000000000000e-01   6.25045107188652e-02
+  1.15000000000000e+00 -4.00000000000000e-01   6.25182853772771e-02
+  1.15000000000000e+00 -3.50000000000000e-01   6.25596192392674e-02
+  1.15000000000000e+00 -3.00000000000000e-01   6.26285614829290e-02
+  1.15000000000000e+00 -2.50000000000000e-01   6.27251830949122e-02
+  1.15000000000000e+00 -2.00000000000000e-01   6.28495349541746e-02
+  1.15000000000000e+00 -1.50000000000000e-01   6.30016425370868e-02
+  1.15000000000000e+00 -1.00000000000000e-01   6.31814490581167e-02
+  1.15000000000000e+00 -5.00000000000000e-02   6.33887891313510e-02
+  1.15000000000000e+00  0.00000000000000e+00   6.36233065607270e-02
+  1.15000000000000e+00  5.00000000000000e-02   6.38844414255814e-02
+  1.15000000000000e+00  1.00000000000000e-01   6.41713440314864e-02
+  1.15000000000000e+00  1.50000000000000e-01   6.44828347111270e-02
+  1.15000000000000e+00  2.00000000000000e-01   6.48173681658340e-02
+  1.15000000000000e+00  2.50000000000000e-01   6.51729814248693e-02
+  1.15000000000000e+00  3.00000000000000e-01   6.55473157386988e-02
+  1.15000000000000e+00  3.50000000000000e-01   6.59375759183128e-02
+  1.15000000000000e+00  4.00000000000000e-01   6.63406055677729e-02
+  1.15000000000000e+00  4.50000000000000e-01   6.67529208895034e-02
+  1.15000000000000e+00  5.00000000000000e-01   6.71707777363573e-02
+  1.15000000000000e+00  5.50000000000000e-01   6.75902982653893e-02
+  1.15000000000000e+00  6.00000000000000e-01   6.80075251816496e-02
+  1.15000000000000e+00  6.50000000000000e-01   6.84186025886088e-02
+  1.15000000000000e+00  7.00000000000000e-01   6.88198305563341e-02
+  1.15000000000000e+00  7.50000000000000e-01   6.92077876500630e-02
+  1.15000000000000e+00  8.00000000000000e-01   6.95793945287923e-02
+  1.15000000000000e+00  8.50000000000000e-01   6.99319439110837e-02
+  1.15000000000000e+00  9.00000000000000e-01   7.02631734614955e-02
+  1.15000000000000e+00  9.50000000000000e-01   7.05712185781617e-02
+  1.15000000000000e+00  1.00000000000000e+00   7.08546294470248e-02
+  1.15000000000000e+00  1.05000000000000e+00   7.11123219122917e-02
+  1.15000000000000e+00  1.10000000000000e+00   7.13435309437319e-02
+  1.15000000000000e+00  1.15000000000000e+00   7.15477756551495e-02
+  1.15000000000000e+00  1.20000000000000e+00   7.17247663986730e-02
+  1.15000000000000e+00  1.25000000000000e+00   7.18743975079686e-02
+  1.15000000000000e+00  1.30000000000000e+00   7.19966602574024e-02
+  1.15000000000000e+00  1.35000000000000e+00   7.20916174226353e-02
+  1.15000000000000e+00  1.40000000000000e+00   7.21593506058511e-02
+  1.15000000000000e+00  1.45000000000000e+00   7.21999507242955e-02
+  1.15000000000000e+00  1.50000000000000e+00   7.22134792959990e-02
 
-  1.20000000000000e+00 -5.00000000000000e-01   6.20606481683998e-02
-  1.20000000000000e+00 -4.50000000000000e-01   6.20727065809948e-02
-  1.20000000000000e+00 -4.00000000000000e-01   6.21089365524274e-02
-  1.20000000000000e+00 -3.50000000000000e-01   6.21694224349191e-02
-  1.20000000000000e+00 -3.00000000000000e-01   6.22542789047274e-02
-  1.20000000000000e+00 -2.50000000000000e-01   6.23636425844642e-02
-  1.20000000000000e+00 -2.00000000000000e-01   6.24976523370920e-02
-  1.20000000000000e+00 -1.50000000000000e-01   6.26563987734955e-02
-  1.20000000000000e+00 -1.00000000000000e-01   6.28398905945923e-02
-  1.20000000000000e+00 -5.00000000000000e-02   6.30480348739394e-02
-  1.20000000000000e+00  0.00000000000000e+00   6.32805660351790e-02
-  1.20000000000000e+00  5.00000000000000e-02   6.35370085055962e-02
-  1.20000000000000e+00  1.00000000000000e-01   6.38166061086429e-02
-  1.20000000000000e+00  1.50000000000000e-01   6.41182977632992e-02
-  1.20000000000000e+00  2.00000000000000e-01   6.44406827738801e-02
-  1.20000000000000e+00  2.50000000000000e-01   6.47819723504526e-02
-  1.20000000000000e+00  3.00000000000000e-01   6.51400086336794e-02
-  1.20000000000000e+00  3.50000000000000e-01   6.55122448868537e-02
-  1.20000000000000e+00  4.00000000000000e-01   6.58957748149062e-02
-  1.20000000000000e+00  4.50000000000000e-01   6.62873944812557e-02
-  1.20000000000000e+00  5.00000000000000e-01   6.66836589117340e-02
-  1.20000000000000e+00  5.50000000000000e-01   6.70810036099681e-02
-  1.20000000000000e+00  6.00000000000000e-01   6.74758007977368e-02
-  1.20000000000000e+00  6.50000000000000e-01   6.78644912759477e-02
-  1.20000000000000e+00  7.00000000000000e-01   6.82436700498163e-02
-  1.20000000000000e+00  7.50000000000000e-01   6.86101700552058e-02
-  1.20000000000000e+00  8.00000000000000e-01   6.89611536526430e-02
-  1.20000000000000e+00  8.50000000000000e-01   6.92941265955217e-02
-  1.20000000000000e+00  9.00000000000000e-01   6.96069868002243e-02
-  1.20000000000000e+00  9.50000000000000e-01   6.98980011716814e-02
-  1.20000000000000e+00  1.00000000000000e+00   7.01658081430419e-02
-  1.20000000000000e+00  1.05000000000000e+00   7.04093860664382e-02
-  1.20000000000000e+00  1.10000000000000e+00   7.06279959420303e-02
-  1.20000000000000e+00  1.15000000000000e+00   7.08211681397031e-02
-  1.20000000000000e+00  1.20000000000000e+00   7.09886207596865e-02
-  1.20000000000000e+00  1.25000000000000e+00   7.11302234016283e-02
-  1.20000000000000e+00  1.30000000000000e+00   7.12459520822547e-02
-  1.20000000000000e+00  1.35000000000000e+00   7.13358501394341e-02
-  1.20000000000000e+00  1.40000000000000e+00   7.13999868099928e-02
-  1.20000000000000e+00  1.45000000000000e+00   7.14384354298744e-02
-  1.20000000000000e+00  1.50000000000000e+00   7.14512501512653e-02
+  1.20000000000000e+00 -5.00000000000000e-01   6.25182876621746e-02
+  1.20000000000000e+00 -4.50000000000000e-01   6.25182876621746e-02
+  1.20000000000000e+00 -4.00000000000000e-01   6.25320622336916e-02
+  1.20000000000000e+00 -3.50000000000000e-01   6.25734130073589e-02
+  1.20000000000000e+00 -3.00000000000000e-01   6.26423853910386e-02
+  1.20000000000000e+00 -2.50000000000000e-01   6.27390288903379e-02
+  1.20000000000000e+00 -2.00000000000000e-01   6.28633862623563e-02
+  1.20000000000000e+00 -1.50000000000000e-01   6.30154588602666e-02
+  1.20000000000000e+00 -1.00000000000000e-01   6.31951728548453e-02
+  1.20000000000000e+00 -5.00000000000000e-02   6.34023290399276e-02
+  1.20000000000000e+00  0.00000000000000e+00   6.36365536260579e-02
+  1.20000000000000e+00  5.00000000000000e-02   6.38972515230592e-02
+  1.20000000000000e+00  1.00000000000000e-01   6.41835564523081e-02
+  1.20000000000000e+00  1.50000000000000e-01   6.44942665028139e-02
+  1.20000000000000e+00  2.00000000000000e-01   6.48278145341802e-02
+  1.20000000000000e+00  2.50000000000000e-01   6.51822473620960e-02
+  1.20000000000000e+00  3.00000000000000e-01   6.55551969142682e-02
+  1.20000000000000e+00  3.50000000000000e-01   6.59438938549899e-02
+  1.20000000000000e+00  4.00000000000000e-01   6.63451955581640e-02
+  1.20000000000000e+00  4.50000000000000e-01   6.67556583551524e-02
+  1.20000000000000e+00  5.00000000000000e-01   6.71715992679894e-02
+  1.20000000000000e+00  5.50000000000000e-01   6.75891742091212e-02
+  1.20000000000000e+00  6.00000000000000e-01   6.80044960046485e-02
+  1.20000000000000e+00  6.50000000000000e-01   6.84137428387997e-02
+  1.20000000000000e+00  7.00000000000000e-01   6.88132739991927e-02
+  1.20000000000000e+00  7.50000000000000e-01   6.91997060993867e-02
+  1.20000000000000e+00  8.00000000000000e-01   6.95699714594047e-02
+  1.20000000000000e+00  8.50000000000000e-01   6.99213873690991e-02
+  1.20000000000000e+00  9.00000000000000e-01   7.02516794994530e-02
+  1.20000000000000e+00  9.50000000000000e-01   7.05589905118957e-02
+  1.20000000000000e+00  1.00000000000000e+00   7.08418487274457e-02
+  1.20000000000000e+00  1.05000000000000e+00   7.10991446250497e-02
+  1.20000000000000e+00  1.10000000000000e+00   7.13300986958174e-02
+  1.20000000000000e+00  1.15000000000000e+00   7.15341917768199e-02
+  1.20000000000000e+00  1.20000000000000e+00   7.17111180911212e-02
+  1.20000000000000e+00  1.25000000000000e+00   7.18607373106209e-02
+  1.20000000000000e+00  1.30000000000000e+00   7.19830240206659e-02
+  1.20000000000000e+00  1.35000000000000e+00   7.20780178780436e-02
+  1.20000000000000e+00  1.40000000000000e+00   7.21457909952308e-02
+  1.20000000000000e+00  1.45000000000000e+00   7.21864137718423e-02
+  1.20000000000000e+00  1.50000000000000e+00   7.21999432842662e-02
diff --git a/namd/tests/library/018_pathCV/namd-version.txt b/namd/tests/library/018_pathCV/namd-version.txt
index 0c1e6111b..87333b300 100644
--- a/namd/tests/library/018_pathCV/namd-version.txt
+++ b/namd/tests/library/018_pathCV/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 2.15alpha2 for Linux-x86_64-multicore
-colvars: Initializing the collective variables module, version 2023-09-05.
-colvars: Using NAMD interface, version "2023-07-06".
+Info: NAMD 3.1alpha4pre for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2025-11-14.
+colvars: Using NAMD interface, version "2025-11-14".

From 44f56013ea178b610d10d05ec45a5a15d1a2abe2 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 21 Nov 2025 19:18:06 +0100
Subject: [PATCH 026/160] allow eABF weighted Poisson integration

---
 src/colvarbias_abf.cpp       | 13 +++++++++----
 src/colvarbias_abf.h         |  2 +-
 src/colvargrid_integrate.cpp |  9 +++++----
 3 files changed, 15 insertions(+), 9 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 3696be22a..5737252e3 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -208,7 +208,7 @@ int colvarbias_abf::init(std::string const &conf)
     z_samples->request_actual_value();
     z_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
     z_gradients->request_actual_value();
-    czar_gradients.reset(new colvar_grid_gradient(colvars, nullptr, samples));
+    czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples, samples));
   }
 
   get_keyval(conf, "integrate", b_integrate, num_variables() <= 3); // Integrate for output if d<=3
@@ -832,9 +832,11 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (cvm::step_relative() > 0) {
       for (std::vector<int> iz_bin = czar_gradients_out->new_index();
             czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) {
+        unsigned long count = z_samples_out->value_output(iz_bin, 1);
+        czar_gradients_out->samples->set_value(iz_bin, count, 1);
         for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) {
           czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n)
-            - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n), n);
+            - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n)* static_cast<cvm::real>(count), n);
         }
       }
     }
@@ -914,9 +916,12 @@ int colvarbias_abf::read_gradients_samples()
   if (b_CZAR_estimator) {
     // Now copy real CZAR gradients (divided by total count) to the final grid
     for (std::vector<int> ix = czar_gradients->new_index();
-          czar_gradients->index_ok(ix); czar_gradients->incr(ix)) {
+      czar_gradients->index_ok(ix); czar_gradients->incr(ix)) {
+      unsigned long count = z_samples->value_output(ix, 1);
+      czar_gradients->samples->set_value(ix, count, 1);
       for (size_t n = 0; n < czar_gradients->multiplicity(); n++) {
-        czar_gradients->set_value(ix, czar_gradients_in->value_output(ix, n), n);
+        cvm::real czar_gradient_sum = czar_gradients_in->value_output(ix, n)* static_cast<cvm::real>(count);
+          czar_gradients->set_value(ix,  czar_gradient_sum, n);
       }
     }
   }
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index dc411fe03..9a613f50c 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -108,7 +108,7 @@ class colvarbias_abf : public colvarbias {
   std::shared_ptr<colvar_grid_gradient> z_gradients;
   /// n-dim grid of number of samples on "real" coordinate for eABF z-based estimator
   std::shared_ptr<colvar_grid_count>    z_samples;
-  /// n-dim grid containing CZAR estimatr of "real" free energy gradients
+  /// n-dim grid containing CZAR estimator of "real" free energy gradients
   std::shared_ptr<colvar_grid_gradient> czar_gradients;
   /// n-dim grid of CZAR pmf (dimension 1 to 3)
   std::shared_ptr<colvargrid_integrate>  czar_pmf;
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index f38a4bca3..0c6ff2720 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -22,8 +22,9 @@ colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
                                            bool weighted_in)
     : colvar_grid_scalar(colvars, gradients_in, true),
       b_smoothed(false),
-      gradients(gradients_in),
-      weighted(weighted_in)
+      weighted(weighted_in),
+      gradients(gradients_in)
+
 {
   // parent class colvar_grid_scalar is constructed with add_extra_bin option set to true
   // hence PMF grid is wider than gradient grid if non-PBC
@@ -35,8 +36,8 @@ colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
 colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients_in,
                                            bool weighted_in)
     : b_smoothed(false),
-      gradients(gradients_in),
-      weighted(weighted_in)
+      weighted(weighted_in),
+      gradients(gradients_in)
 {
   nd = gradients->num_variables();
   nx = gradients->number_of_points_vec();

From 3ea71df73d03bf15ca9d8ce561be45613886dd2e Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 24 Nov 2025 11:38:57 +0100
Subject: [PATCH 027/160] fix reading for eABF

---
 src/colvarbias_abf.cpp | 9 +++------
 1 file changed, 3 insertions(+), 6 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 5737252e3..6af1a7d4f 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -914,14 +914,11 @@ int colvarbias_abf::read_gradients_samples()
   }
 
   if (b_CZAR_estimator) {
-    // Now copy real CZAR gradients (divided by total count) to the final grid
+    // Now copy real CZAR gradients (is the sum for each count) to the final grid
     for (std::vector<int> ix = czar_gradients->new_index();
-      czar_gradients->index_ok(ix); czar_gradients->incr(ix)) {
-      unsigned long count = z_samples->value_output(ix, 1);
-      czar_gradients->samples->set_value(ix, count, 1);
+          czar_gradients->index_ok(ix); czar_gradients->incr(ix)) {
       for (size_t n = 0; n < czar_gradients->multiplicity(); n++) {
-        cvm::real czar_gradient_sum = czar_gradients_in->value_output(ix, n)* static_cast<cvm::real>(count);
-          czar_gradients->set_value(ix,  czar_gradient_sum, n);
+        czar_gradients->set_value(ix, czar_gradients_in->value_output(ix, n), n);
       }
     }
   }

From 70a3cc3b298409d88d2d4bcf8d311dc75c053a06 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Mon, 24 Nov 2025 15:48:11 +0100
Subject: [PATCH 028/160] fix: smart pointer to fix memory leak

---
 src/colvargrid_integrate.h | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 2266a57a5..12edc8664 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -63,7 +63,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
   bool weighted = false;
   bool precompute = true;
 
-  colvar_grid_scalar *computation_grid = new colvar_grid_scalar();
+  std::shared_ptr<colvar_grid_scalar> computation_grid;
   std::vector<cvm::real> div_border_supplement;
 
   std::vector<int> computation_nx;
@@ -211,8 +211,9 @@ class colvargrid_integrate : public colvar_grid_scalar {
         need_to_extrapolate_solution = true;
     }
     if (!need_to_extrapolate_solution) {
-      computation_grid = this;
+      computation_grid.reset(this);
     } else {
+      computation_grid = std::make_shared<colvar_grid_scalar>();
       computation_grid->periodic = periodic;
       computation_grid->setup(computation_nx);
     }

From 9490b67946e61cfb362dbd706866cca4a27934c3 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Mon, 24 Nov 2025 16:34:04 +0100
Subject: [PATCH 029/160] test: add functional test for 2D eABF

---
 .../010_angle_dihedral/AutoDiff/test.count    | 933 ++++++++++++++++++
 .../010_angle_dihedral/AutoDiff/test.grad     | 933 ++++++++++++++++++
 .../010_angle_dihedral/namd-version.txt       |   3 +
 tests/build_tests.sh                          |   4 +
 .../eulerangles_ext_abf2d_euler/test.in       |  64 ++
 5 files changed, 1937 insertions(+)
 create mode 100644 namd/tests/library/010_angle_dihedral/AutoDiff/test.count
 create mode 100644 namd/tests/library/010_angle_dihedral/AutoDiff/test.grad
 create mode 100644 namd/tests/library/010_angle_dihedral/namd-version.txt
 create mode 100644 tests/input_files/eulerangles_ext_abf2d_euler/test.in

diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.count b/namd/tests/library/010_angle_dihedral/AutoDiff/test.count
new file mode 100644
index 000000000..2b66e8cc7
--- /dev/null
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.count
@@ -0,0 +1,933 @@
+# 2
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+
+  3.00000000000000e+00  3.00000000000000e+00                      0
+  3.00000000000000e+00  9.00000000000000e+00                      0
+  3.00000000000000e+00  1.50000000000000e+01                      0
+  3.00000000000000e+00  2.10000000000000e+01                      0
+  3.00000000000000e+00  2.70000000000000e+01                      0
+  3.00000000000000e+00  3.30000000000000e+01                      0
+  3.00000000000000e+00  3.90000000000000e+01                      0
+  3.00000000000000e+00  4.50000000000000e+01                      0
+  3.00000000000000e+00  5.10000000000000e+01                      0
+  3.00000000000000e+00  5.70000000000000e+01                      0
+  3.00000000000000e+00  6.30000000000000e+01                      0
+  3.00000000000000e+00  6.90000000000000e+01                      0
+  3.00000000000000e+00  7.50000000000000e+01                      0
+  3.00000000000000e+00  8.10000000000000e+01                      0
+  3.00000000000000e+00  8.70000000000000e+01                      0
+  3.00000000000000e+00  9.30000000000000e+01                      0
+  3.00000000000000e+00  9.90000000000000e+01                      0
+  3.00000000000000e+00  1.05000000000000e+02                      0
+  3.00000000000000e+00  1.11000000000000e+02                      0
+  3.00000000000000e+00  1.17000000000000e+02                      0
+  3.00000000000000e+00  1.23000000000000e+02                      0
+  3.00000000000000e+00  1.29000000000000e+02                      0
+  3.00000000000000e+00  1.35000000000000e+02                      0
+  3.00000000000000e+00  1.41000000000000e+02                      0
+  3.00000000000000e+00  1.47000000000000e+02                      0
+  3.00000000000000e+00  1.53000000000000e+02                      0
+  3.00000000000000e+00  1.59000000000000e+02                      0
+  3.00000000000000e+00  1.65000000000000e+02                      0
+  3.00000000000000e+00  1.71000000000000e+02                      0
+  3.00000000000000e+00  1.77000000000000e+02                      0
+
+  9.00000000000000e+00  3.00000000000000e+00                      0
+  9.00000000000000e+00  9.00000000000000e+00                      0
+  9.00000000000000e+00  1.50000000000000e+01                      0
+  9.00000000000000e+00  2.10000000000000e+01                      0
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+
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diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.grad b/namd/tests/library/010_angle_dihedral/AutoDiff/test.grad
new file mode 100644
index 000000000..b9d16ab84
--- /dev/null
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.grad
@@ -0,0 +1,933 @@
+# 2
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+  1.47000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  1.23000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  1.29000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  1.35000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
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+  1.47000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
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+  1.47000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+
+  1.53000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.53000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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+
+  1.59000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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+  1.59000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
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+  1.59000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+
+  1.65000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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+  1.65000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
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+  1.65000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.23000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.29000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.35000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.47000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.53000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.65000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
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+  1.65000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+
+  1.71000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
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+  1.71000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
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+  1.71000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.23000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.29000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.35000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.47000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.53000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+
+  1.77000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.23000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.29000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.35000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.47000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.53000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/010_angle_dihedral/namd-version.txt b/namd/tests/library/010_angle_dihedral/namd-version.txt
new file mode 100644
index 000000000..87333b300
--- /dev/null
+++ b/namd/tests/library/010_angle_dihedral/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD 3.1alpha4pre for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2025-11-14.
+colvars: Using NAMD interface, version "2025-11-14".
diff --git a/tests/build_tests.sh b/tests/build_tests.sh
index a78e46f7c..fb41256f9 100755
--- a/tests/build_tests.sh
+++ b/tests/build_tests.sh
@@ -304,6 +304,10 @@ bias="harmonic-ddir-fixed"
 create_test_dir ${colvar}-fitgroup_${bias}
 write_colvars_config ${colvar}-fitgroup ${bias}
 
+colvar="eulerangles_ext"
+bias="abf2d_euler"
+create_test_dir ${colvar}_${bias}
+write_colvars_config ${colvar} ${bias}
 
 # Variables that are not available in functional tests
 # dihedralPC is covered by protein_cvs
diff --git a/tests/input_files/eulerangles_ext_abf2d_euler/test.in b/tests/input_files/eulerangles_ext_abf2d_euler/test.in
new file mode 100644
index 000000000..e0bec0baa
--- /dev/null
+++ b/tests/input_files/eulerangles_ext_abf2d_euler/test.in
@@ -0,0 +1,64 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+    name eulerTheta
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerTheta {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPhi
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerPhi {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPsi
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    outputAppliedForce on
+    eulerPsi {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+abf {
+    colvars        eulerPhi eulerTheta
+}

From 8422b930d2c3f20f94ff07158fbd3686c0590361 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 25 Nov 2025 18:00:23 +0100
Subject: [PATCH 030/160] :fix: fix pointer issue, computation size issue and
 divergence stencil calculation

---
 colvartools/poisson_integrator.cpp |  4 +-
 src/colvargrid_integrate.cpp       | 59 ++++++++++++++++++++----------
 src/colvargrid_integrate.h         | 11 +++---
 3 files changed, 48 insertions(+), 26 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 8b38075aa..218da41e8 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -64,8 +64,11 @@ int main(int argc, char *argv[])
         }
     }
 
+    count_ptr->write_multicol("counts.dat");
+
     std::cout << "Reading gradient file " << gradfile << std::endl;
     std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile, count_ptr);
+    // std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile);
 
     if (!grad_ptr || grad_ptr->nd == 0)
     {
@@ -77,7 +80,6 @@ int main(int argc, char *argv[])
     grad_ptr->write_multicol("gradient_in.dat");
 
     colvargrid_integrate fes(grad_ptr, weighted);
-
     fes.integrate(itmax, tol, err, true);
     fes.set_zero_minimum();
     if (fes.num_variables() < 3)
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 0c6ff2720..0b6dc5de2 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -44,6 +44,7 @@ colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient>
   widths = gradients->widths;
   periodic = gradients->periodic;
 
+
   // Expand grid by 1 bin in non-periodic dimensions
   for (size_t i = 0; i < nd; i++) {
     if (!periodic[i]) nx[i]++;
@@ -195,25 +196,27 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
 {
   const size_t linear_index = computation_grid->address(ix0);
   std::vector<int> ix = ix0;
-
   if (nd == 2) {
     // gradients at grid points surrounding the current scalar grid point
     std::vector<cvm::real> g00(2, 0), g01(2, 0), g10(2, 0), g11(2, 0);
-
     get_grad(g00, ix);
+    bool edge;
 
     ix[0] = ix0[0] + 1;
-    computation_grid->wrap_detect_edge(ix);
+    edge = wrap_detect_edge(ix);
+    if (edge) cvm::log("attention : " + cvm::to_str(ix[0]) + " , " +cvm::to_str(ix[1]));
     get_grad(g10, ix);
 
     ix[0] = ix0[0] + 1;
     ix[1] = ix0[1] + 1;
-    computation_grid->wrap_detect_edge(ix);
+    edge = wrap_detect_edge(ix);
+    if (edge) cvm::log("attention : " + cvm::to_str(ix[0]) + " , " +cvm::to_str(ix[1]));
     get_grad(g11, ix);
 
     ix[0] = ix0[0];
     ix[1] = ix0[1] + 1;
-    computation_grid->wrap_detect_edge(ix);
+    edge = wrap_detect_edge(ix);
+    if (edge) cvm::log("attention : " + cvm::to_str(ix[0]) + " , " +cvm::to_str(ix[1]));
     get_grad(g01, ix);
 
     ix = ix0;
@@ -243,38 +246,36 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
     std::vector<cvm::real> g000(3, 0.0), g001(3, 0.0), g010(3, 0.0), g011(3, 0.0);
     std::vector<cvm::real> g100(3, 0.0), g101(3, 0.0), g110(3, 0.0), g111(3, 0.0);
 
-
     // Fill the 8 corners, shifting with +1
     get_grad(g000, ix); // (0,0,0)
-
     ix[2] = ix0[2] + 1;
-    computation_grid->wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g001, ix); // (0,0,1)
 
     ix[1] = ix0[1] + 1;
-    computation_grid->wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g011, ix); // (0,1,1)
 
     ix[2] = ix0[2];
-    computation_grid->wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g010, ix); // (0,1,0)
 
     ix[0] = ix0[0] + 1;
     ix[1] = ix0[1];
     ix[2] = ix0[2];
-    computation_grid->wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g100, ix); // (1,0,0)
 
     ix[2] = ix0[2] + 1;
-    computation_grid->wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g101, ix); // (1,0,1)
 
     ix[1] = ix0[1] + 1;
-    computation_grid->wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g111, ix); // (1,1,1)
 
     ix[2] = ix0[2];
-    computation_grid->wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g110, ix); // (1,1,0)
     divergence[linear_index] =
         ((g100[0] - g000[0] + g101[0] - g001[0] + g110[0] - g010[0] + g111[0] - g011[0]) /
@@ -322,7 +323,7 @@ void colvargrid_integrate::prepare_divergence_stencils()
   surrounding_points_relative_positions.clear();
   size_t n_combinations = pow(2, nd);
   for (size_t i = 0; i < n_combinations; i++) {
-    std::vector<int> surrounding_point_relative_position = convert_base_two(i, nd);
+    surrounding_points_relative_positions.push_back(convert_base_two(i, nd));
   }
 }
 
@@ -1127,15 +1128,33 @@ std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_grad
 }
 
 
+#include <vector>
+#include <cmath>
+
 std::vector<int> colvargrid_integrate::convert_base_two(int n, size_t length)
 {
+  // 1. Handle negative numbers if necessary.
+  // Here we cast to unsigned to treat the bits raw (Two's Complement view)
+  // or use std::abs() if you only wanted the magnitude.
+  unsigned int un = static_cast<unsigned int>(n);
+
   std::vector<int> result(length, 0);
-  size_t i = length-1;
-  while (n > 0) {
-    int bit = n % 2;
-    result[i--] = bit;
-    n >>= 1;
+
+  // Start from the end of the vector
+  size_t i = length;
+
+  // Loop while we have bits to process AND space in the vector
+  while (un > 0) {
+    // Decrement first to handle size_t 0 index correctly
+    i--;
+
+    // Use bitwise AND for speed and safety
+    result[i] = un & 1;
+
+    // Logical right shift
+    un >>= 1;
   }
+
   return result;
 }
 
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 12edc8664..75659b7a1 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -63,7 +63,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
   bool weighted = false;
   bool precompute = true;
 
-  std::shared_ptr<colvar_grid_scalar> computation_grid;
+  colvar_grid_scalar* computation_grid;
   std::vector<cvm::real> div_border_supplement;
 
   std::vector<int> computation_nx;
@@ -178,6 +178,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
   // void extrapolate_data();
 
   /// \brief Initialize grid sizes and OpenMP threads for Poisson integration
+  // Must be used after we initialize nx, the dimensions' sizes of the extrapolated solution
   inline int init_Poisson_computation()
   {
     if (nd == 1 && !weighted) {
@@ -185,7 +186,6 @@ class colvargrid_integrate : public colvar_grid_scalar {
     }
 
     cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
-
     computation_nx.resize(nd);
     computation_nt = 1;
     computation_nxc.resize(nd);
@@ -193,7 +193,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
       if (periodic[i]) {
         computation_nx[i] = nx[i];
       } else {
-        computation_nx[i] = nx[i] - 1; // One less point for non-periodic dimensions
+        computation_nx[i] = nx[i] - 2; // One point less than data size for non-periodic dimensions
       }
       computation_nt *= computation_nx[i];
       computation_nxc[i] = computation_nt;
@@ -211,12 +211,13 @@ class colvargrid_integrate : public colvar_grid_scalar {
         need_to_extrapolate_solution = true;
     }
     if (!need_to_extrapolate_solution) {
-      computation_grid.reset(this);
+      computation_grid = this;
     } else {
-      computation_grid = std::make_shared<colvar_grid_scalar>();
+      computation_grid = new colvar_grid_scalar();
       computation_grid->periodic = periodic;
       computation_grid->setup(computation_nx);
     }
+    cvm::log(cvm::to_str(nx[0]) + " " + "computation : " + cvm::to_str(computation_nx[0]));
 
 #ifdef _OPENMP
     m_num_threads = cvm::proxy->smp_num_threads();

From 9cc4ab909d6bef1c2f6236553a50ca6816783c2c Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 27 Nov 2025 15:49:24 +0100
Subject: [PATCH 031/160] fix the memory leakage by correcting border gradients
 calculation for potential extrapolation

---
 src/colvargrid_integrate.cpp | 7 ++-----
 1 file changed, 2 insertions(+), 5 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 0b6dc5de2..7000367a3 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -2,7 +2,6 @@
 #include <iomanip>
 #include <iostream>
 
-
 // Helper function to print vector<int>
 std::string vec_to_string(const std::vector<int> &vec)
 {
@@ -1106,6 +1105,7 @@ std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_grad
     for (size_t j = 0; j < nd; j++) {
       gradient_position[j] += gradients_to_average_relative_positions[i][j];
     }
+    wrap_detect_edge(gradient_position);
     std::vector<cvm::real> gradient(nd);
     if (weighted) {
       get_regularized_grad(gradient, gradient_position);
@@ -1128,9 +1128,6 @@ std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_grad
 }
 
 
-#include <vector>
-#include <cmath>
-
 std::vector<int> colvargrid_integrate::convert_base_two(int n, size_t length)
 {
   // 1. Handle negative numbers if necessary.
@@ -1222,7 +1219,7 @@ void colvargrid_integrate::nr_linbcg_sym(const bool weighted, const std::vector<
 
 void colvargrid_integrate::extrapolate_potential()
 {
-  for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
+  for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
     std::vector<int> corresponding_index_in_small_grid = ix;
     for (size_t i = 0; i < nd; i++) {
       if (!periodic[i]) {

From b103a797964f22e4d0ea834d21f385cc875a0d8a Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 27 Nov 2025 16:54:40 +0100
Subject: [PATCH 032/160] fix the memory leakage by correcting border gradients
 calculation for potential extrapolation

---
 src/colvarbias_abf.cpp       |  4 ++--
 src/colvargrid_integrate.cpp | 13 -------------
 2 files changed, 2 insertions(+), 15 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 6af1a7d4f..662da248f 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -832,8 +832,8 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (cvm::step_relative() > 0) {
       for (std::vector<int> iz_bin = czar_gradients_out->new_index();
             czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) {
-        unsigned long count = z_samples_out->value_output(iz_bin, 1);
-        czar_gradients_out->samples->set_value(iz_bin, count, 1);
+        unsigned long count = z_samples_out->value_output(iz_bin);
+        czar_gradients_out->samples->set_value(iz_bin, count);
         for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) {
           czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n)
             - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n)* static_cast<cvm::real>(count), n);
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 7000367a3..c67b165c4 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1130,25 +1130,12 @@ std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_grad
 
 std::vector<int> colvargrid_integrate::convert_base_two(int n, size_t length)
 {
-  // 1. Handle negative numbers if necessary.
-  // Here we cast to unsigned to treat the bits raw (Two's Complement view)
-  // or use std::abs() if you only wanted the magnitude.
   unsigned int un = static_cast<unsigned int>(n);
-
   std::vector<int> result(length, 0);
-
-  // Start from the end of the vector
   size_t i = length;
-
-  // Loop while we have bits to process AND space in the vector
   while (un > 0) {
-    // Decrement first to handle size_t 0 index correctly
     i--;
-
-    // Use bitwise AND for speed and safety
     result[i] = un & 1;
-
-    // Logical right shift
     un >>= 1;
   }
 

From 818b935fc8d07cf45cbc78a6dc0b7d07cc145577 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 27 Nov 2025 17:30:46 +0100
Subject: [PATCH 033/160] add deletion of computation grid pointer

---
 src/colvargrid_integrate.h | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 75659b7a1..36442ccc4 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -10,7 +10,13 @@ class colvargrid_integrate : public colvar_grid_scalar {
 public:
   colvargrid_integrate() {};
 
-  virtual ~colvargrid_integrate() {}
+  virtual ~colvargrid_integrate()
+  {
+    if (need_to_extrapolate_solution && computation_grid != nullptr) {
+      delete computation_grid;
+      computation_grid = nullptr;
+    }
+  }
 
   /// Constructor from a vector of colvars + gradient grid
   colvargrid_integrate(std::vector<colvar *> &colvars,

From 393eca2fac7c19522ca1ead0e965ab9f0211cdb7 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 27 Nov 2025 18:26:26 +0100
Subject: [PATCH 034/160] fix extrapolation (again)

---
 src/colvargrid_integrate.cpp | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index c67b165c4..18b9c7b4b 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1206,7 +1206,7 @@ void colvargrid_integrate::nr_linbcg_sym(const bool weighted, const std::vector<
 
 void colvargrid_integrate::extrapolate_potential()
 {
-  for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix); gradients->incr(ix)) {
+  for (std::vector<int> ix = new_index(); index_ok(ix); incr(ix)) {
     std::vector<int> corresponding_index_in_small_grid = ix;
     for (size_t i = 0; i < nd; i++) {
       if (!periodic[i]) {
@@ -1219,11 +1219,10 @@ void colvargrid_integrate::extrapolate_potential()
     cvm::real potential_value =
         computation_grid->data[computation_grid->address(reference_index_in_small_grid)];
     std::vector<cvm::real> relative_position(nd, 0);
-
     if (need_to_extrapolate) {
       for (size_t i = 0; i < nd; i++) {
         relative_position[i] =
-            corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i];
+            std::min(corresponding_index_in_small_grid[i] - reference_index_in_small_grid[i], 1);
       }
       std::vector<cvm::real> averaged_normal_vector =
           compute_averaged_border_normal_gradient(corresponding_index_in_small_grid);

From a96e08b61a5a515f394d852b3243855eaad6bc7c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Fri, 28 Nov 2025 11:45:45 +0100
Subject: [PATCH 035/160] fix: add missing test inputs

---
 tests/abf2d_euler.in     |  3 +++
 tests/eulerangles_ext.in | 56 ++++++++++++++++++++++++++++++++++++++++
 2 files changed, 59 insertions(+)
 create mode 100644 tests/abf2d_euler.in
 create mode 100644 tests/eulerangles_ext.in

diff --git a/tests/abf2d_euler.in b/tests/abf2d_euler.in
new file mode 100644
index 000000000..e2f689818
--- /dev/null
+++ b/tests/abf2d_euler.in
@@ -0,0 +1,3 @@
+abf {
+    colvars        eulerPhi eulerTheta
+}
diff --git a/tests/eulerangles_ext.in b/tests/eulerangles_ext.in
new file mode 100644
index 000000000..e05ac7bd2
--- /dev/null
+++ b/tests/eulerangles_ext.in
@@ -0,0 +1,56 @@
+colvar {
+    name eulerTheta
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerTheta {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPhi
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerPhi {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPsi
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    outputAppliedForce on
+    eulerPsi {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}

From 0429115e0cdd559565eed15f33f78b8b02df8514 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 28 Nov 2025 10:45:34 +0100
Subject: [PATCH 036/160] delete unused logs

---
 src/colvargrid_integrate.cpp | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 18b9c7b4b..bd65ae71b 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -203,19 +203,16 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
 
     ix[0] = ix0[0] + 1;
     edge = wrap_detect_edge(ix);
-    if (edge) cvm::log("attention : " + cvm::to_str(ix[0]) + " , " +cvm::to_str(ix[1]));
     get_grad(g10, ix);
 
     ix[0] = ix0[0] + 1;
     ix[1] = ix0[1] + 1;
     edge = wrap_detect_edge(ix);
-    if (edge) cvm::log("attention : " + cvm::to_str(ix[0]) + " , " +cvm::to_str(ix[1]));
     get_grad(g11, ix);
 
     ix[0] = ix0[0];
     ix[1] = ix0[1] + 1;
     edge = wrap_detect_edge(ix);
-    if (edge) cvm::log("attention : " + cvm::to_str(ix[0]) + " , " +cvm::to_str(ix[1]));
     get_grad(g01, ix);
 
     ix = ix0;

From 5e606936f8118d428aed318763209f15e989e059 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 28 Nov 2025 14:57:05 +0100
Subject: [PATCH 037/160] update test and delete unused testing variable

---
 .../AutoDiff/test.colvars.out                 |   10 +-
 .../AutoDiff/test.colvars.state.stripped      |    8 +-
 .../AutoDiff/test.colvars.traj                |    4 +-
 .../000_dihedralPC_abf2d/AutoDiff/test.grad   |    4 +-
 .../000_dihedralPC_abf2d/AutoDiff/test.pmf    | 2590 ++++++++---------
 .../AutoDiff/test.restart.colvars.out         |   10 +-
 .../test.restart.colvars.state.stripped       |   16 +-
 .../AutoDiff/test.restart.colvars.traj        |   10 +-
 .../AutoDiff/test.restart.grad                |    6 +-
 .../AutoDiff/test.restart.pmf                 | 2590 ++++++++---------
 .../000_dihedralPC_abf2d/namd-version.txt     |    2 +-
 .../AutoDiff/test.colvars.out                 |    9 +-
 .../AutoDiff/test.colvars.traj                |   10 +-
 .../AutoDiff/test.hist.count                  | 1868 ------------
 .../AutoDiff/test.hist.grad                   | 1868 ------------
 .../010_angle_dihedral/AutoDiff/test.pmf      | 1920 ++++++------
 .../010_angle_dihedral/namd-version.txt       |    2 +-
 .../018_pathCV/AutoDiff/test.colvars.out      |  339 ---
 .../AutoDiff/test.colvars.state.stripped      |  881 ------
 .../018_pathCV/AutoDiff/test.colvars.traj     |   12 -
 .../library/018_pathCV/AutoDiff/test.pmf      | 1221 --------
 src/colvargrid_integrate.cpp                  |    7 +-
 22 files changed, 3601 insertions(+), 9786 deletions(-)
 delete mode 100644 namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.count
 delete mode 100644 namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.grad
 delete mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.colvars.out
 delete mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped
 delete mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj
 delete mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.pmf

diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.out b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.out
index 28cb86639..db7a39aae 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.out
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.out
@@ -166,6 +166,8 @@ colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
+colvars:   36 computation : 34
+colvars:   36 computation : 34
 colvars:   # UIestimator = off [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
@@ -360,10 +362,10 @@ colvars:   Initializing extended coordinate to colvar value.
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
-colvars:   Integrated in 120 steps, error: 9.79914e-07
-colvars:   Integrated in 10000 steps, error: -nan
+colvars:   Integrated in 117 steps, error: 8.94264e-07
+colvars:   Integrated in 118 steps, error: 8.96231e-07
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
-colvars:   Integrated in 117 steps, error: 8.91661e-07
-colvars:   Integrated in 10000 steps, error: -nan
+colvars:   Integrated in 113 steps, error: 9.30719e-07
+colvars:   Integrated in 115 steps, error: 8.63453e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.state.stripped b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.state.stripped
index 1fdb993c8..f1a9a3348 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.state.stripped
@@ -278,7 +278,7 @@ gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 -4.5881305376888 -0.20420308502518
- -1.4797430303644 0.63426400824606 0 0 0 0 0 0
+ -1.4797430303644 0.63426400824608 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -742,8 +742,8 @@ z_gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 -2.0243728491938 0.83126718205791
- -0.118168483291 0.14175607371642 0 0 0 0 0 0
+ 0 0 0 0 0 0 -2.0243728491938 0.83126718205794
+ -0.11816848329099 0.14175607371644 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -751,7 +751,7 @@ z_gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 -4.4511905313821 0.48771036480943 -4.7250705439955 -0.8961165348598
+ 0 0 0 0 -4.4511905313821 0.48771036480943 -4.7250705439955 -0.89611653485979
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.traj b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.traj
index 3de7d9c98..cbf39f556 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.colvars.traj
@@ -14,9 +14,9 @@
           12   -1.11940107524427e+00 -1.17714874331423e+00  -2.11715740290478e+00 -2.09844375383251e+00 
           13   -1.11011036699565e+00 -1.17444054998151e+00  -2.11693648413976e+00 -2.09970794272615e+00 
           14   -1.10128676287299e+00 -1.17164652924114e+00  -2.11539615215280e+00 -2.10150154886808e+00 
-          15   -1.09320033440928e+00 -1.16837913132927e+00  -2.11242210916939e+00 -2.10371284672129e+00 
+          15   -1.09320033440929e+00 -1.16837913132927e+00  -2.11242210916939e+00 -2.10371284672129e+00 
           16   -1.08611314367465e+00 -1.16456867714833e+00  -2.10801320019633e+00 -2.10607436395387e+00 
           17   -1.08025565755003e+00 -1.16028559517838e+00  -2.10228832123645e+00 -2.10833425107113e+00 
           18   -1.07580132774235e+00 -1.15564577015228e+00  -2.09547868260799e+00 -2.11034839522772e+00 
-          19   -1.07284495949337e+00 -1.15074694539050e+00  -2.08790866735359e+00 -2.11208766023417e+00 
+          19   -1.07284495949338e+00 -1.15074694539050e+00  -2.08790866735359e+00 -2.11208766023417e+00 
           20   -1.07138955585665e+00 -1.14562476858342e+00  -2.07996825855988e+00 -2.11359237961121e+00 
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.grad b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.grad
index 1e6e74f8e..1ec691435 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.grad
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.grad
@@ -404,8 +404,8 @@
  -1.20000000000000e+00 -2.80000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.20000000000000e+00 -2.60000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.20000000000000e+00 -2.40000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.20000000000000e+00 -2.20000000000000e+00  -4.58813053768881e+00 -2.04203085025185e-01
- -1.20000000000000e+00 -2.00000000000000e+00  -1.47974303036443e+00  6.34264008246058e-01
+ -1.20000000000000e+00 -2.20000000000000e+00  -4.58813053768879e+00 -2.04203085025181e-01
+ -1.20000000000000e+00 -2.00000000000000e+00  -1.47974303036443e+00  6.34264008246085e-01
  -1.20000000000000e+00 -1.80000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.20000000000000e+00 -1.60000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.20000000000000e+00 -1.40000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.pmf b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.pmf
index 909b28a67..b4d45c1aa 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.pmf
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.pmf
@@ -2,1334 +2,1334 @@
 # -3.60000000000000e+00  2.00000000000000e-01         36  0
 # -3.60000000000000e+00  2.00000000000000e-01         36  0
 
- -3.50000000000000e+00 -3.50000000000000e+00   2.60429207022514e-01
- -3.50000000000000e+00 -3.30000000000000e+00   2.60429207022514e-01
- -3.50000000000000e+00 -3.10000000000000e+00   2.60429075697409e-01
- -3.50000000000000e+00 -2.90000000000000e+00   2.60399258698308e-01
- -3.50000000000000e+00 -2.70000000000000e+00   2.60257806058920e-01
- -3.50000000000000e+00 -2.50000000000000e+00   2.59888652196550e-01
- -3.50000000000000e+00 -2.30000000000000e+00   2.59170580245361e-01
- -3.50000000000000e+00 -2.10000000000000e+00   2.58010783561299e-01
- -3.50000000000000e+00 -1.90000000000000e+00   2.56372247318054e-01
- -3.50000000000000e+00 -1.70000000000000e+00   2.54283918117997e-01
- -3.50000000000000e+00 -1.50000000000000e+00   2.51830565153462e-01
- -3.50000000000000e+00 -1.30000000000000e+00   2.49129407729020e-01
- -3.50000000000000e+00 -1.10000000000000e+00   2.46304657216525e-01
- -3.50000000000000e+00 -9.00000000000000e-01   2.43468128524469e-01
- -3.50000000000000e+00 -7.00000000000000e-01   2.40708740879922e-01
- -3.50000000000000e+00 -5.00000000000000e-01   2.38089675340640e-01
- -3.50000000000000e+00 -3.00000000000000e-01   2.35650535941617e-01
- -3.50000000000000e+00 -1.00000000000000e-01   2.33411818063291e-01
- -3.50000000000000e+00  1.00000000000000e-01   2.31379837426218e-01
- -3.50000000000000e+00  3.00000000000000e-01   2.29551262151804e-01
- -3.50000000000000e+00  5.00000000000000e-01   2.27916733055373e-01
- -3.50000000000000e+00  7.00000000000000e-01   2.26463562962146e-01
- -3.50000000000000e+00  9.00000000000000e-01   2.25177639213764e-01
- -3.50000000000000e+00  1.10000000000000e+00   2.24044629627513e-01
- -3.50000000000000e+00  1.30000000000000e+00   2.23050768274237e-01
- -3.50000000000000e+00  1.50000000000000e+00   2.22183280892364e-01
- -3.50000000000000e+00  1.70000000000000e+00   2.21430628043011e-01
- -3.50000000000000e+00  1.90000000000000e+00   2.20782604406909e-01
- -3.50000000000000e+00  2.10000000000000e+00   2.20230322655980e-01
- -3.50000000000000e+00  2.30000000000000e+00   2.19766155843266e-01
- -3.50000000000000e+00  2.50000000000000e+00   2.19383697212023e-01
- -3.50000000000000e+00  2.70000000000000e+00   2.19077670810624e-01
- -3.50000000000000e+00  2.90000000000000e+00   2.18843875611535e-01
- -3.50000000000000e+00  3.10000000000000e+00   2.18679123970950e-01
- -3.50000000000000e+00  3.30000000000000e+00   2.18581144275538e-01
- -3.50000000000000e+00  3.50000000000000e+00   2.18548605796592e-01
+ -3.50000000000000e+00 -3.50000000000000e+00   2.60468535381983e-01
+ -3.50000000000000e+00 -3.30000000000000e+00   2.60468535381983e-01
+ -3.50000000000000e+00 -3.10000000000000e+00   2.60468851049178e-01
+ -3.50000000000000e+00 -2.90000000000000e+00   2.60440425327023e-01
+ -3.50000000000000e+00 -2.70000000000000e+00   2.60301297148298e-01
+ -3.50000000000000e+00 -2.50000000000000e+00   2.59935408149501e-01
+ -3.50000000000000e+00 -2.30000000000000e+00   2.59221541715935e-01
+ -3.50000000000000e+00 -2.10000000000000e+00   2.58066891416821e-01
+ -3.50000000000000e+00 -1.90000000000000e+00   2.56434448188515e-01
+ -3.50000000000000e+00 -1.70000000000000e+00   2.54353147676775e-01
+ -3.50000000000000e+00 -1.50000000000000e+00   2.51907765825498e-01
+ -3.50000000000000e+00 -1.30000000000000e+00   2.49215533420980e-01
+ -3.50000000000000e+00 -1.10000000000000e+00   2.46400666364420e-01
+ -3.50000000000000e+00 -9.00000000000000e-01   2.43575002951673e-01
+ -3.50000000000000e+00 -7.00000000000000e-01   2.40827479475636e-01
+ -3.50000000000000e+00 -5.00000000000000e-01   2.38221310509196e-01
+ -3.50000000000000e+00 -3.00000000000000e-01   2.35796125784204e-01
+ -3.50000000000000e+00 -1.00000000000000e-01   2.33572463922119e-01
+ -3.50000000000000e+00  1.00000000000000e-01   2.31556712540541e-01
+ -3.50000000000000e+00  3.00000000000000e-01   2.29745595910417e-01
+ -3.50000000000000e+00  5.00000000000000e-01   2.28129854702056e-01
+ -3.50000000000000e+00  7.00000000000000e-01   2.26696899411492e-01
+ -3.50000000000000e+00  9.00000000000000e-01   2.25432712034513e-01
+ -3.50000000000000e+00  1.10000000000000e+00   2.24323105429135e-01
+ -3.50000000000000e+00  1.30000000000000e+00   2.23354482627579e-01
+ -3.50000000000000e+00  1.50000000000000e+00   2.22514286356282e-01
+ -3.50000000000000e+00  1.70000000000000e+00   2.21791209757335e-01
+ -3.50000000000000e+00  1.90000000000000e+00   2.21175299232865e-01
+ -3.50000000000000e+00  2.10000000000000e+00   2.20657985703330e-01
+ -3.50000000000000e+00  2.30000000000000e+00   2.20231999130491e-01
+ -3.50000000000000e+00  2.50000000000000e+00   2.19891336683985e-01
+ -3.50000000000000e+00  2.70000000000000e+00   2.19631210088606e-01
+ -3.50000000000000e+00  2.90000000000000e+00   2.19447951960671e-01
+ -3.50000000000000e+00  3.10000000000000e+00   2.19339003361039e-01
+ -3.50000000000000e+00  3.30000000000000e+00   2.19302842658724e-01
+ -3.50000000000000e+00  3.50000000000000e+00   2.19302842658724e-01
 
- -3.30000000000000e+00 -3.50000000000000e+00   2.60429207022514e-01
- -3.30000000000000e+00 -3.30000000000000e+00   2.60429207022514e-01
- -3.30000000000000e+00 -3.10000000000000e+00   2.60429075697409e-01
- -3.30000000000000e+00 -2.90000000000000e+00   2.60399258698308e-01
- -3.30000000000000e+00 -2.70000000000000e+00   2.60257806058920e-01
- -3.30000000000000e+00 -2.50000000000000e+00   2.59888652196550e-01
- -3.30000000000000e+00 -2.30000000000000e+00   2.59170580245361e-01
- -3.30000000000000e+00 -2.10000000000000e+00   2.58010783561299e-01
- -3.30000000000000e+00 -1.90000000000000e+00   2.56372247318054e-01
- -3.30000000000000e+00 -1.70000000000000e+00   2.54283918117997e-01
- -3.30000000000000e+00 -1.50000000000000e+00   2.51830565153462e-01
- -3.30000000000000e+00 -1.30000000000000e+00   2.49129407729020e-01
- -3.30000000000000e+00 -1.10000000000000e+00   2.46304657216525e-01
- -3.30000000000000e+00 -9.00000000000000e-01   2.43468128524469e-01
- -3.30000000000000e+00 -7.00000000000000e-01   2.40708740879922e-01
- -3.30000000000000e+00 -5.00000000000000e-01   2.38089675340640e-01
- -3.30000000000000e+00 -3.00000000000000e-01   2.35650535941617e-01
- -3.30000000000000e+00 -1.00000000000000e-01   2.33411818063291e-01
- -3.30000000000000e+00  1.00000000000000e-01   2.31379837426218e-01
- -3.30000000000000e+00  3.00000000000000e-01   2.29551262151804e-01
- -3.30000000000000e+00  5.00000000000000e-01   2.27916733055373e-01
- -3.30000000000000e+00  7.00000000000000e-01   2.26463562962146e-01
- -3.30000000000000e+00  9.00000000000000e-01   2.25177639213764e-01
- -3.30000000000000e+00  1.10000000000000e+00   2.24044629627513e-01
- -3.30000000000000e+00  1.30000000000000e+00   2.23050768274237e-01
- -3.30000000000000e+00  1.50000000000000e+00   2.22183280892364e-01
- -3.30000000000000e+00  1.70000000000000e+00   2.21430628043011e-01
- -3.30000000000000e+00  1.90000000000000e+00   2.20782604406909e-01
- -3.30000000000000e+00  2.10000000000000e+00   2.20230322655980e-01
- -3.30000000000000e+00  2.30000000000000e+00   2.19766155843266e-01
- -3.30000000000000e+00  2.50000000000000e+00   2.19383697212023e-01
- -3.30000000000000e+00  2.70000000000000e+00   2.19077670810624e-01
- -3.30000000000000e+00  2.90000000000000e+00   2.18843875611535e-01
- -3.30000000000000e+00  3.10000000000000e+00   2.18679123970950e-01
- -3.30000000000000e+00  3.30000000000000e+00   2.18581144275538e-01
- -3.30000000000000e+00  3.50000000000000e+00   2.18548605796592e-01
+ -3.30000000000000e+00 -3.50000000000000e+00   2.60468535381983e-01
+ -3.30000000000000e+00 -3.30000000000000e+00   2.60468535381983e-01
+ -3.30000000000000e+00 -3.10000000000000e+00   2.60468851049178e-01
+ -3.30000000000000e+00 -2.90000000000000e+00   2.60440425327023e-01
+ -3.30000000000000e+00 -2.70000000000000e+00   2.60301297148298e-01
+ -3.30000000000000e+00 -2.50000000000000e+00   2.59935408149501e-01
+ -3.30000000000000e+00 -2.30000000000000e+00   2.59221541715935e-01
+ -3.30000000000000e+00 -2.10000000000000e+00   2.58066891416821e-01
+ -3.30000000000000e+00 -1.90000000000000e+00   2.56434448188515e-01
+ -3.30000000000000e+00 -1.70000000000000e+00   2.54353147676775e-01
+ -3.30000000000000e+00 -1.50000000000000e+00   2.51907765825498e-01
+ -3.30000000000000e+00 -1.30000000000000e+00   2.49215533420980e-01
+ -3.30000000000000e+00 -1.10000000000000e+00   2.46400666364420e-01
+ -3.30000000000000e+00 -9.00000000000000e-01   2.43575002951673e-01
+ -3.30000000000000e+00 -7.00000000000000e-01   2.40827479475636e-01
+ -3.30000000000000e+00 -5.00000000000000e-01   2.38221310509196e-01
+ -3.30000000000000e+00 -3.00000000000000e-01   2.35796125784204e-01
+ -3.30000000000000e+00 -1.00000000000000e-01   2.33572463922119e-01
+ -3.30000000000000e+00  1.00000000000000e-01   2.31556712540541e-01
+ -3.30000000000000e+00  3.00000000000000e-01   2.29745595910417e-01
+ -3.30000000000000e+00  5.00000000000000e-01   2.28129854702056e-01
+ -3.30000000000000e+00  7.00000000000000e-01   2.26696899411492e-01
+ -3.30000000000000e+00  9.00000000000000e-01   2.25432712034513e-01
+ -3.30000000000000e+00  1.10000000000000e+00   2.24323105429135e-01
+ -3.30000000000000e+00  1.30000000000000e+00   2.23354482627579e-01
+ -3.30000000000000e+00  1.50000000000000e+00   2.22514286356282e-01
+ -3.30000000000000e+00  1.70000000000000e+00   2.21791209757335e-01
+ -3.30000000000000e+00  1.90000000000000e+00   2.21175299232865e-01
+ -3.30000000000000e+00  2.10000000000000e+00   2.20657985703330e-01
+ -3.30000000000000e+00  2.30000000000000e+00   2.20231999130491e-01
+ -3.30000000000000e+00  2.50000000000000e+00   2.19891336683985e-01
+ -3.30000000000000e+00  2.70000000000000e+00   2.19631210088606e-01
+ -3.30000000000000e+00  2.90000000000000e+00   2.19447951960671e-01
+ -3.30000000000000e+00  3.10000000000000e+00   2.19339003361039e-01
+ -3.30000000000000e+00  3.30000000000000e+00   2.19302842658724e-01
+ -3.30000000000000e+00  3.50000000000000e+00   2.19302842658724e-01
 
- -3.10000000000000e+00 -3.50000000000000e+00   2.60429369844171e-01
- -3.10000000000000e+00 -3.30000000000000e+00   2.60429369844171e-01
- -3.10000000000000e+00 -3.10000000000000e+00   2.60443922470066e-01
- -3.10000000000000e+00 -2.90000000000000e+00   2.60455112290282e-01
- -3.10000000000000e+00 -2.70000000000000e+00   2.60371690457622e-01
- -3.10000000000000e+00 -2.50000000000000e+00   2.60063104839620e-01
- -3.10000000000000e+00 -2.30000000000000e+00   2.59391417016968e-01
- -3.10000000000000e+00 -2.10000000000000e+00   2.58250133554060e-01
- -3.10000000000000e+00 -1.90000000000000e+00   2.56597151729233e-01
- -3.10000000000000e+00 -1.70000000000000e+00   2.54466452225019e-01
- -3.10000000000000e+00 -1.50000000000000e+00   2.51954485168267e-01
- -3.10000000000000e+00 -1.30000000000000e+00   2.49191217825844e-01
- -3.10000000000000e+00 -1.10000000000000e+00   2.46310556902790e-01
- -3.10000000000000e+00 -9.00000000000000e-01   2.43429563137710e-01
- -3.10000000000000e+00 -7.00000000000000e-01   2.40638564157087e-01
- -3.10000000000000e+00 -5.00000000000000e-01   2.37999706300664e-01
- -3.10000000000000e+00 -3.00000000000000e-01   2.35550355577457e-01
- -3.10000000000000e+00 -1.00000000000000e-01   2.33308471073501e-01
- -3.10000000000000e+00  1.00000000000000e-01   2.31278126817523e-01
- -3.10000000000000e+00  3.00000000000000e-01   2.29454207771768e-01
- -3.10000000000000e+00  5.00000000000000e-01   2.27826013470276e-01
- -3.10000000000000e+00  7.00000000000000e-01   2.26379922016914e-01
- -3.10000000000000e+00  9.00000000000000e-01   2.25101175173007e-01
- -3.10000000000000e+00  1.10000000000000e+00   2.23975055928373e-01
- -3.10000000000000e+00  1.30000000000000e+00   2.22987567914705e-01
- -3.10000000000000e+00  1.50000000000000e+00   2.22125843738748e-01
- -3.10000000000000e+00  1.70000000000000e+00   2.21378300191799e-01
- -3.10000000000000e+00  1.90000000000000e+00   2.20734738144452e-01
- -3.10000000000000e+00  2.10000000000000e+00   2.20186266579455e-01
- -3.10000000000000e+00  2.30000000000000e+00   2.19725307882955e-01
- -3.10000000000000e+00  2.50000000000000e+00   2.19345484177551e-01
- -3.10000000000000e+00  2.70000000000000e+00   2.19041553845702e-01
- -3.10000000000000e+00  2.90000000000000e+00   2.18809366379301e-01
- -3.10000000000000e+00  3.10000000000000e+00   2.18645729514781e-01
- -3.10000000000000e+00  3.30000000000000e+00   2.18548429519707e-01
- -3.10000000000000e+00  3.50000000000000e+00   2.18516127288379e-01
+ -3.10000000000000e+00 -3.50000000000000e+00   2.60468188476041e-01
+ -3.10000000000000e+00 -3.30000000000000e+00   2.60468188476041e-01
+ -3.10000000000000e+00 -3.10000000000000e+00   2.60483205887995e-01
+ -3.10000000000000e+00 -2.90000000000000e+00   2.60495793959691e-01
+ -3.10000000000000e+00 -2.70000000000000e+00   2.60414709543070e-01
+ -3.10000000000000e+00 -2.50000000000000e+00   2.60109388259007e-01
+ -3.10000000000000e+00 -2.30000000000000e+00   2.59441904891028e-01
+ -3.10000000000000e+00 -2.10000000000000e+00   2.58305778052845e-01
+ -3.10000000000000e+00 -1.90000000000000e+00   2.56658879940464e-01
+ -3.10000000000000e+00 -1.70000000000000e+00   2.54535203909687e-01
+ -3.10000000000000e+00 -1.50000000000000e+00   2.52031208103425e-01
+ -3.10000000000000e+00 -1.30000000000000e+00   2.49276858268223e-01
+ -3.10000000000000e+00 -1.10000000000000e+00   2.46406079461497e-01
+ -3.10000000000000e+00 -9.00000000000000e-01   2.43535946411309e-01
+ -3.10000000000000e+00 -7.00000000000000e-01   2.40756794621662e-01
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-  3.30000000000000e+00 -3.50000000000000e+00   1.93629242536975e-01
-  3.30000000000000e+00 -3.30000000000000e+00   1.93629242536975e-01
-  3.30000000000000e+00 -3.10000000000000e+00   1.93665133773513e-01
-  3.30000000000000e+00 -2.90000000000000e+00   1.93772314175792e-01
-  3.30000000000000e+00 -2.70000000000000e+00   1.93949445907275e-01
-  3.30000000000000e+00 -2.50000000000000e+00   1.94194272246084e-01
-  3.30000000000000e+00 -2.30000000000000e+00   1.94503592042556e-01
-  3.30000000000000e+00 -2.10000000000000e+00   1.94873330163897e-01
-  3.30000000000000e+00 -1.90000000000000e+00   1.95298510091861e-01
-  3.30000000000000e+00 -1.70000000000000e+00   1.95773294859715e-01
-  3.30000000000000e+00 -1.50000000000000e+00   1.96291187941686e-01
-  3.30000000000000e+00 -1.30000000000000e+00   1.96845125180120e-01
-  3.30000000000000e+00 -1.10000000000000e+00   1.97427656968630e-01
-  3.30000000000000e+00 -9.00000000000000e-01   1.98031168895347e-01
-  3.30000000000000e+00 -7.00000000000000e-01   1.98648059651441e-01
-  3.30000000000000e+00 -5.00000000000000e-01   1.99270963538927e-01
-  3.30000000000000e+00 -3.00000000000000e-01   1.99892895700949e-01
-  3.30000000000000e+00 -1.00000000000000e-01   2.00507383896123e-01
-  3.30000000000000e+00  1.00000000000000e-01   2.01108584659132e-01
-  3.30000000000000e+00  3.00000000000000e-01   2.01691326524321e-01
-  3.30000000000000e+00  5.00000000000000e-01   2.02251152610457e-01
-  3.30000000000000e+00  7.00000000000000e-01   2.02784271648906e-01
-  3.30000000000000e+00  9.00000000000000e-01   2.03287561177057e-01
-  3.30000000000000e+00  1.10000000000000e+00   2.03758505436980e-01
-  3.30000000000000e+00  1.30000000000000e+00   2.04195133843082e-01
-  3.30000000000000e+00  1.50000000000000e+00   2.04595981262229e-01
-  3.30000000000000e+00  1.70000000000000e+00   2.04959959764227e-01
-  3.30000000000000e+00  1.90000000000000e+00   2.05286322183061e-01
-  3.30000000000000e+00  2.10000000000000e+00   2.05574589680994e-01
-  3.30000000000000e+00  2.30000000000000e+00   2.05824477380969e-01
-  3.30000000000000e+00  2.50000000000000e+00   2.06035854537884e-01
-  3.30000000000000e+00  2.70000000000000e+00   2.06208679500168e-01
-  3.30000000000000e+00  2.90000000000000e+00   2.06342997919465e-01
-  3.30000000000000e+00  3.10000000000000e+00   2.06438853863360e-01
-  3.30000000000000e+00  3.30000000000000e+00   2.06496331154814e-01
-  3.30000000000000e+00  3.50000000000000e+00   2.06515468111437e-01
+  3.30000000000000e+00 -3.50000000000000e+00   1.92941188362101e-01
+  3.30000000000000e+00 -3.30000000000000e+00   1.92941188362101e-01
+  3.30000000000000e+00 -3.10000000000000e+00   1.92980824702465e-01
+  3.30000000000000e+00 -2.90000000000000e+00   1.93099214877648e-01
+  3.30000000000000e+00 -2.70000000000000e+00   1.93294885653471e-01
+  3.30000000000000e+00 -2.50000000000000e+00   1.93565339086904e-01
+  3.30000000000000e+00 -2.30000000000000e+00   1.93907038151145e-01
+  3.30000000000000e+00 -2.10000000000000e+00   1.94315405981414e-01
+  3.30000000000000e+00 -1.90000000000000e+00   1.94784804204503e-01
+  3.30000000000000e+00 -1.70000000000000e+00   1.95308611530030e-01
+  3.30000000000000e+00 -1.50000000000000e+00   1.95879394400240e-01
+  3.30000000000000e+00 -1.30000000000000e+00   1.96489055352185e-01
+  3.30000000000000e+00 -1.10000000000000e+00   1.97129022088919e-01
+  3.30000000000000e+00 -9.00000000000000e-01   1.97790530354605e-01
+  3.30000000000000e+00 -7.00000000000000e-01   1.98464882648146e-01
+  3.30000000000000e+00 -5.00000000000000e-01   1.99143681901876e-01
+  3.30000000000000e+00 -3.00000000000000e-01   1.99819009862765e-01
+  3.30000000000000e+00 -1.00000000000000e-01   2.00483579552659e-01
+  3.30000000000000e+00  1.00000000000000e-01   2.01130871002189e-01
+  3.30000000000000e+00  3.00000000000000e-01   2.01755184849502e-01
+  3.30000000000000e+00  5.00000000000000e-01   2.02351666969337e-01
+  3.30000000000000e+00  7.00000000000000e-01   2.02916261957307e-01
+  3.30000000000000e+00  9.00000000000000e-01   2.03445675531067e-01
+  3.30000000000000e+00  1.10000000000000e+00   2.03937326547294e-01
+  3.30000000000000e+00  1.30000000000000e+00   2.04389229610060e-01
+  3.30000000000000e+00  1.50000000000000e+00   2.04799934141580e-01
+  3.30000000000000e+00  1.70000000000000e+00   2.05168445646632e-01
+  3.30000000000000e+00  1.90000000000000e+00   2.05494088904961e-01
+  3.30000000000000e+00  2.10000000000000e+00   2.05776460561047e-01
+  3.30000000000000e+00  2.30000000000000e+00   2.06015354909920e-01
+  3.30000000000000e+00  2.50000000000000e+00   2.06210690532103e-01
+  3.30000000000000e+00  2.70000000000000e+00   2.06362492049069e-01
+  3.30000000000000e+00  2.90000000000000e+00   2.06470826464856e-01
+  3.30000000000000e+00  3.10000000000000e+00   2.06535770805116e-01
+  3.30000000000000e+00  3.30000000000000e+00   2.06557380340196e-01
+  3.30000000000000e+00  3.50000000000000e+00   2.06557380340196e-01
 
-  3.50000000000000e+00 -3.50000000000000e+00   1.93664829333859e-01
-  3.50000000000000e+00 -3.30000000000000e+00   1.93664829333859e-01
-  3.50000000000000e+00 -3.10000000000000e+00   1.93700508126535e-01
-  3.50000000000000e+00 -2.90000000000000e+00   1.93807029167775e-01
-  3.50000000000000e+00 -2.70000000000000e+00   1.93983047926459e-01
-  3.50000000000000e+00 -2.50000000000000e+00   1.94226298915047e-01
-  3.50000000000000e+00 -2.30000000000000e+00   1.94533602106283e-01
-  3.50000000000000e+00 -2.10000000000000e+00   1.94900874029747e-01
-  3.50000000000000e+00 -1.90000000000000e+00   1.95323163851745e-01
-  3.50000000000000e+00 -1.70000000000000e+00   1.95794726871611e-01
-  3.50000000000000e+00 -1.50000000000000e+00   1.96309121468269e-01
-  3.50000000000000e+00 -1.30000000000000e+00   1.96859378961696e-01
-  3.50000000000000e+00 -1.10000000000000e+00   1.97438153022614e-01
-  3.50000000000000e+00 -9.00000000000000e-01   1.98037905369672e-01
-  3.50000000000000e+00 -7.00000000000000e-01   1.98651146246957e-01
-  3.50000000000000e+00 -5.00000000000000e-01   1.99270597402369e-01
-  3.50000000000000e+00 -3.00000000000000e-01   1.99889331472566e-01
-  3.50000000000000e+00 -1.00000000000000e-01   2.00500915800945e-01
-  3.50000000000000e+00  1.00000000000000e-01   2.01099533002498e-01
-  3.50000000000000e+00  3.00000000000000e-01   2.01680037931226e-01
-  3.50000000000000e+00  5.00000000000000e-01   2.02237959464348e-01
-  3.50000000000000e+00  7.00000000000000e-01   2.02769501381980e-01
-  3.50000000000000e+00  9.00000000000000e-01   2.03271511903464e-01
-  3.50000000000000e+00  1.10000000000000e+00   2.03741450071981e-01
-  3.50000000000000e+00  1.30000000000000e+00   2.04177316900211e-01
-  3.50000000000000e+00  1.50000000000000e+00   2.04577595349580e-01
-  3.50000000000000e+00  1.70000000000000e+00   2.04941187065682e-01
-  3.50000000000000e+00  1.90000000000000e+00   2.05267294965044e-01
-  3.50000000000000e+00  2.10000000000000e+00   2.05555413807532e-01
-  3.50000000000000e+00  2.30000000000000e+00   2.05805245054496e-01
-  3.50000000000000e+00  2.50000000000000e+00   2.06016597388537e-01
-  3.50000000000000e+00  2.70000000000000e+00   2.06189427564080e-01
-  3.50000000000000e+00  2.90000000000000e+00   2.06323751697505e-01
-  3.50000000000000e+00  3.10000000000000e+00   2.06419625997905e-01
-  3.50000000000000e+00  3.30000000000000e+00   2.06477109480122e-01
-  3.50000000000000e+00  3.50000000000000e+00   2.06496230836467e-01
+  3.50000000000000e+00 -3.50000000000000e+00   1.92941188362101e-01
+  3.50000000000000e+00 -3.30000000000000e+00   1.92941188362101e-01
+  3.50000000000000e+00 -3.10000000000000e+00   1.92980824702465e-01
+  3.50000000000000e+00 -2.90000000000000e+00   1.93099214877648e-01
+  3.50000000000000e+00 -2.70000000000000e+00   1.93294885653471e-01
+  3.50000000000000e+00 -2.50000000000000e+00   1.93565339086904e-01
+  3.50000000000000e+00 -2.30000000000000e+00   1.93907038151145e-01
+  3.50000000000000e+00 -2.10000000000000e+00   1.94315405981414e-01
+  3.50000000000000e+00 -1.90000000000000e+00   1.94784804204503e-01
+  3.50000000000000e+00 -1.70000000000000e+00   1.95308611530030e-01
+  3.50000000000000e+00 -1.50000000000000e+00   1.95879394400240e-01
+  3.50000000000000e+00 -1.30000000000000e+00   1.96489055352185e-01
+  3.50000000000000e+00 -1.10000000000000e+00   1.97129022088919e-01
+  3.50000000000000e+00 -9.00000000000000e-01   1.97790530354605e-01
+  3.50000000000000e+00 -7.00000000000000e-01   1.98464882648146e-01
+  3.50000000000000e+00 -5.00000000000000e-01   1.99143681901876e-01
+  3.50000000000000e+00 -3.00000000000000e-01   1.99819009862765e-01
+  3.50000000000000e+00 -1.00000000000000e-01   2.00483579552659e-01
+  3.50000000000000e+00  1.00000000000000e-01   2.01130871002189e-01
+  3.50000000000000e+00  3.00000000000000e-01   2.01755184849502e-01
+  3.50000000000000e+00  5.00000000000000e-01   2.02351666969337e-01
+  3.50000000000000e+00  7.00000000000000e-01   2.02916261957307e-01
+  3.50000000000000e+00  9.00000000000000e-01   2.03445675531067e-01
+  3.50000000000000e+00  1.10000000000000e+00   2.03937326547294e-01
+  3.50000000000000e+00  1.30000000000000e+00   2.04389229610060e-01
+  3.50000000000000e+00  1.50000000000000e+00   2.04799934141580e-01
+  3.50000000000000e+00  1.70000000000000e+00   2.05168445646632e-01
+  3.50000000000000e+00  1.90000000000000e+00   2.05494088904961e-01
+  3.50000000000000e+00  2.10000000000000e+00   2.05776460561047e-01
+  3.50000000000000e+00  2.30000000000000e+00   2.06015354909920e-01
+  3.50000000000000e+00  2.50000000000000e+00   2.06210690532103e-01
+  3.50000000000000e+00  2.70000000000000e+00   2.06362492049069e-01
+  3.50000000000000e+00  2.90000000000000e+00   2.06470826464856e-01
+  3.50000000000000e+00  3.10000000000000e+00   2.06535770805116e-01
+  3.50000000000000e+00  3.30000000000000e+00   2.06557380340196e-01
+  3.50000000000000e+00  3.50000000000000e+00   2.06557380340196e-01
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.out
index 15f5ce708..d109ac602 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.out
@@ -166,6 +166,8 @@ colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
+colvars:   36 computation : 34
+colvars:   36 computation : 34
 colvars:   # UIestimator = off [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
@@ -364,10 +366,10 @@ colvars: The restart output state file will be "test.restart.tmp.colvars.state".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
-colvars:   Integrated in 119 steps, error: 8.39554e-07
-colvars:   Integrated in 10000 steps, error: -nan
+colvars:   Integrated in 116 steps, error: 8.52761e-07
+colvars:   Integrated in 115 steps, error: 8.33265e-07
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.restart.colvars.traj".
 colvars: Saving collective variables state to "test.restart.tmp.colvars.state".
-colvars:   Integrated in 114 steps, error: 8.51161e-07
-colvars:   Integrated in 10000 steps, error: -nan
+colvars:   Integrated in 109 steps, error: 9.89828e-07
+colvars:   Integrated in 105 steps, error: 7.61874e-07
 colvars: Saving collective variables state to "test.restart.colvars.state".
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.state.stripped
index 5258c01d0..bfcf5b810 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.state.stripped
@@ -7,14 +7,14 @@ colvar {
   name one
   x      -1.1319716139051
   extended_x      -1.0085021066274
-  extended_v    0.0052639995114324
+  extended_v    0.0052639995114322
 }
 
 colvar {
   name two
   x      -2.0828425579024
   extended_x      -2.1074814853109
-  extended_v    0.0022478063183453
+  extended_v    0.0022478063183454
 }
 
 abf {
@@ -277,8 +277,8 @@ gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 -3.5453663515951 -2.1314118622854
- -1.4797430303644 0.63426400824606 0 0 0 0 0 0
+ 0 0 0 0 0 0 -3.545366351595 -2.1314118622854
+ -1.4797430303644 0.63426400824608 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -286,7 +286,7 @@ gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 3.6464838471862 -3.3327162231097 0 0
+ 0 0 0 0 3.6464838471863 -3.3327162231098 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -742,8 +742,8 @@ z_gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 -2.0243728491938 0.83126718205791
- 2.8865917783963 -2.3239820263199 0 0 0 0 0 0
+ 0 0 0 0 0 0 -2.0243728491938 0.83126718205794
+ 2.8865917783963 -2.32398202632 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -751,7 +751,7 @@ z_gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 -4.4511905313821 0.48771036480943 -3.0246084809215 -2.9890614295063
+ 0 0 0 0 -4.4511905313821 0.48771036480943 -3.0246084809214 -2.9890614295063
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.traj b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.traj
index a2b709bb5..99898d297 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.traj
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.colvars.traj
@@ -11,12 +11,12 @@
           29   -1.09620171872443e+00 -1.08473609315126e+00  -2.04548939887975e+00 -2.12043382748581e+00 
           30   -1.10001966447319e+00 -1.07704655906207e+00  -2.04751560299576e+00 -2.11983959591176e+00 
           31   -1.10385420020117e+00 -1.06944389270276e+00  -2.05027217352668e+00 -2.11910269292735e+00 
-          32   -1.10771349131728e+00 -1.06170526599237e+00  -2.05356562878216e+00 -2.11794332075083e+00 
-          33   -1.11158199479497e+00 -1.05418376255832e+00  -2.05722464031848e+00 -2.11677418529430e+00 
-          34   -1.11541371606253e+00 -1.04706156697977e+00  -2.06110610403373e+00 -2.11583394293655e+00 
+          32   -1.10771349131729e+00 -1.06170526599237e+00  -2.05356562878216e+00 -2.11794332075083e+00 
+          33   -1.11158199479498e+00 -1.05418376255832e+00  -2.05722464031848e+00 -2.11677418529430e+00 
+          34   -1.11541371606254e+00 -1.04706156697977e+00  -2.06110610403373e+00 -2.11583394293655e+00 
           35   -1.11913221517155e+00 -1.04001765926419e+00  -2.06509324462985e+00 -2.11504334961669e+00 
           36   -1.12263504545450e+00 -1.03304329123272e+00  -2.06908571582431e+00 -2.11417451389761e+00 
           37   -1.12580197042665e+00 -1.02626255029851e+00  -2.07298378259630e+00 -2.11302171192530e+00 
           38   -1.12850302983280e+00 -1.01983611984961e+00  -2.07667239633791e+00 -2.11149245000450e+00 
-          39   -1.13060423912227e+00 -1.01389631644623e+00  -2.08001223483636e+00 -2.10961312913971e+00 
-          40   -1.13197161390511e+00 -1.00850210662739e+00  -2.08284255790243e+00 -2.10748148531089e+00 
+          39   -1.13060423912228e+00 -1.01389631644623e+00  -2.08001223483636e+00 -2.10961312913971e+00 
+          40   -1.13197161390512e+00 -1.00850210662739e+00  -2.08284255790243e+00 -2.10748148531089e+00 
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.grad b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.grad
index 30c4b37d7..b7c0f21c8 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.grad
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.grad
@@ -404,8 +404,8 @@
  -1.20000000000000e+00 -2.80000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.20000000000000e+00 -2.60000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.20000000000000e+00 -2.40000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.20000000000000e+00 -2.20000000000000e+00  -3.54536635159508e+00 -2.13141186228539e+00
- -1.20000000000000e+00 -2.00000000000000e+00  -1.47974303036440e+00  6.34264008246060e-01
+ -1.20000000000000e+00 -2.20000000000000e+00  -3.54536635159503e+00 -2.13141186228541e+00
+ -1.20000000000000e+00 -2.00000000000000e+00  -1.47974303036440e+00  6.34264008246080e-01
  -1.20000000000000e+00 -1.80000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.20000000000000e+00 -1.60000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.20000000000000e+00 -1.40000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
@@ -440,7 +440,7 @@
  -1.00000000000000e+00 -2.80000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.00000000000000e+00 -2.60000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.00000000000000e+00 -2.40000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.00000000000000e+00 -2.20000000000000e+00   3.64648384718625e+00 -3.33271622310968e+00
+ -1.00000000000000e+00 -2.20000000000000e+00   3.64648384718635e+00 -3.33271622310976e+00
  -1.00000000000000e+00 -2.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.00000000000000e+00 -1.80000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
  -1.00000000000000e+00 -1.60000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.pmf b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.pmf
index ddb14047c..13882b03a 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.pmf
+++ b/namd/tests/library/000_dihedralPC_abf2d/AutoDiff/test.restart.pmf
@@ -2,1334 +2,1334 @@
 # -3.60000000000000e+00  2.00000000000000e-01         36  0
 # -3.60000000000000e+00  2.00000000000000e-01         36  0
 
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+  3.30000000000000e+00 -2.50000000000000e+00   4.55835535796362e-01
+  3.30000000000000e+00 -2.30000000000000e+00   4.55552543081873e-01
+  3.30000000000000e+00 -2.10000000000000e+00   4.55226444400872e-01
+  3.30000000000000e+00 -1.90000000000000e+00   4.54867170377526e-01
+  3.30000000000000e+00 -1.70000000000000e+00   4.54484965710322e-01
+  3.30000000000000e+00 -1.50000000000000e+00   4.54089844470458e-01
+  3.30000000000000e+00 -1.30000000000000e+00   4.53691193503425e-01
+  3.30000000000000e+00 -1.10000000000000e+00   4.53297333196886e-01
+  3.30000000000000e+00 -9.00000000000000e-01   4.52915269120213e-01
+  3.30000000000000e+00 -7.00000000000000e-01   4.52550635847422e-01
+  3.30000000000000e+00 -5.00000000000000e-01   4.52207681472897e-01
+  3.30000000000000e+00 -3.00000000000000e-01   4.51889321790243e-01
+  3.30000000000000e+00 -1.00000000000000e-01   4.51597256460048e-01
+  3.30000000000000e+00  1.00000000000000e-01   4.51332180477775e-01
+  3.30000000000000e+00  3.00000000000000e-01   4.51093898154079e-01
+  3.30000000000000e+00  5.00000000000000e-01   4.50881617538646e-01
+  3.30000000000000e+00  7.00000000000000e-01   4.50694101990219e-01
+  3.30000000000000e+00  9.00000000000000e-01   4.50529738032894e-01
+  3.30000000000000e+00  1.10000000000000e+00   4.50386756457356e-01
+  3.30000000000000e+00  1.30000000000000e+00   4.50263357811692e-01
+  3.30000000000000e+00  1.50000000000000e+00   4.50157737386734e-01
+  3.30000000000000e+00  1.70000000000000e+00   4.50068179817907e-01
+  3.30000000000000e+00  1.90000000000000e+00   4.49993089722542e-01
+  3.30000000000000e+00  2.10000000000000e+00   4.49930987236633e-01
+  3.30000000000000e+00  2.30000000000000e+00   4.49880586884180e-01
+  3.30000000000000e+00  2.50000000000000e+00   4.49840855496221e-01
+  3.30000000000000e+00  2.70000000000000e+00   4.49810878469998e-01
+  3.30000000000000e+00  2.90000000000000e+00   4.49789963428836e-01
+  3.30000000000000e+00  3.10000000000000e+00   4.49777631438823e-01
+  3.30000000000000e+00  3.30000000000000e+00   4.49773579027084e-01
+  3.30000000000000e+00  3.50000000000000e+00   4.49773579027084e-01
 
-  3.50000000000000e+00 -3.50000000000000e+00   4.55942643867435e-01
-  3.50000000000000e+00 -3.30000000000000e+00   4.55942643867435e-01
-  3.50000000000000e+00 -3.10000000000000e+00   4.55912701106292e-01
-  3.50000000000000e+00 -2.90000000000000e+00   4.55823961604107e-01
-  3.50000000000000e+00 -2.70000000000000e+00   4.55679354154877e-01
-  3.50000000000000e+00 -2.50000000000000e+00   4.55483533150132e-01
-  3.50000000000000e+00 -2.30000000000000e+00   4.55242657827438e-01
-  3.50000000000000e+00 -2.10000000000000e+00   4.54964018569103e-01
-  3.50000000000000e+00 -1.90000000000000e+00   4.54655615511017e-01
-  3.50000000000000e+00 -1.70000000000000e+00   4.54325740457604e-01
-  3.50000000000000e+00 -1.50000000000000e+00   4.53982619622546e-01
-  3.50000000000000e+00 -1.30000000000000e+00   4.53634034240069e-01
-  3.50000000000000e+00 -1.10000000000000e+00   4.53287002327303e-01
-  3.50000000000000e+00 -9.00000000000000e-01   4.52947562525504e-01
-  3.50000000000000e+00 -7.00000000000000e-01   4.52620746336888e-01
-  3.50000000000000e+00 -5.00000000000000e-01   4.52310484844147e-01
-  3.50000000000000e+00 -3.00000000000000e-01   4.52019632519895e-01
-  3.50000000000000e+00 -1.00000000000000e-01   4.51750062499106e-01
-  3.50000000000000e+00  1.00000000000000e-01   4.51502787796992e-01
-  3.50000000000000e+00  3.00000000000000e-01   4.51278106111016e-01
-  3.50000000000000e+00  5.00000000000000e-01   4.51075738169676e-01
-  3.50000000000000e+00  7.00000000000000e-01   4.50894935065201e-01
-  3.50000000000000e+00  9.00000000000000e-01   4.50734595993740e-01
-  3.50000000000000e+00  1.10000000000000e+00   4.50593432437822e-01
-  3.50000000000000e+00  1.30000000000000e+00   4.50470024646720e-01
-  3.50000000000000e+00  1.50000000000000e+00   4.50362947116934e-01
-  3.50000000000000e+00  1.70000000000000e+00   4.50270806445443e-01
-  3.50000000000000e+00  1.90000000000000e+00   4.50192218781260e-01
-  3.50000000000000e+00  2.10000000000000e+00   4.50125908167554e-01
-  3.50000000000000e+00  2.30000000000000e+00   4.50070772157128e-01
-  3.50000000000000e+00  2.50000000000000e+00   4.50025843491085e-01
-  3.50000000000000e+00  2.70000000000000e+00   4.49990250432017e-01
-  3.50000000000000e+00  2.90000000000000e+00   4.49963314073474e-01
-  3.50000000000000e+00  3.10000000000000e+00   4.49944467102225e-01
-  3.50000000000000e+00  3.30000000000000e+00   4.49933306019854e-01
-  3.50000000000000e+00  3.50000000000000e+00   4.49929619550315e-01
+  3.50000000000000e+00 -3.50000000000000e+00   4.56377449410143e-01
+  3.50000000000000e+00 -3.30000000000000e+00   4.56377449410143e-01
+  3.50000000000000e+00 -3.10000000000000e+00   4.56342056815828e-01
+  3.50000000000000e+00 -2.90000000000000e+00   4.56237127214960e-01
+  3.50000000000000e+00 -2.70000000000000e+00   4.56066317081795e-01
+  3.50000000000000e+00 -2.50000000000000e+00   4.55835535796362e-01
+  3.50000000000000e+00 -2.30000000000000e+00   4.55552543081873e-01
+  3.50000000000000e+00 -2.10000000000000e+00   4.55226444400872e-01
+  3.50000000000000e+00 -1.90000000000000e+00   4.54867170377526e-01
+  3.50000000000000e+00 -1.70000000000000e+00   4.54484965710322e-01
+  3.50000000000000e+00 -1.50000000000000e+00   4.54089844470458e-01
+  3.50000000000000e+00 -1.30000000000000e+00   4.53691193503425e-01
+  3.50000000000000e+00 -1.10000000000000e+00   4.53297333196886e-01
+  3.50000000000000e+00 -9.00000000000000e-01   4.52915269120213e-01
+  3.50000000000000e+00 -7.00000000000000e-01   4.52550635847422e-01
+  3.50000000000000e+00 -5.00000000000000e-01   4.52207681472897e-01
+  3.50000000000000e+00 -3.00000000000000e-01   4.51889321790243e-01
+  3.50000000000000e+00 -1.00000000000000e-01   4.51597256460048e-01
+  3.50000000000000e+00  1.00000000000000e-01   4.51332180477775e-01
+  3.50000000000000e+00  3.00000000000000e-01   4.51093898154079e-01
+  3.50000000000000e+00  5.00000000000000e-01   4.50881617538646e-01
+  3.50000000000000e+00  7.00000000000000e-01   4.50694101990219e-01
+  3.50000000000000e+00  9.00000000000000e-01   4.50529738032894e-01
+  3.50000000000000e+00  1.10000000000000e+00   4.50386756457356e-01
+  3.50000000000000e+00  1.30000000000000e+00   4.50263357811692e-01
+  3.50000000000000e+00  1.50000000000000e+00   4.50157737386734e-01
+  3.50000000000000e+00  1.70000000000000e+00   4.50068179817907e-01
+  3.50000000000000e+00  1.90000000000000e+00   4.49993089722542e-01
+  3.50000000000000e+00  2.10000000000000e+00   4.49930987236633e-01
+  3.50000000000000e+00  2.30000000000000e+00   4.49880586884180e-01
+  3.50000000000000e+00  2.50000000000000e+00   4.49840855496221e-01
+  3.50000000000000e+00  2.70000000000000e+00   4.49810878469998e-01
+  3.50000000000000e+00  2.90000000000000e+00   4.49789963428836e-01
+  3.50000000000000e+00  3.10000000000000e+00   4.49777631438823e-01
+  3.50000000000000e+00  3.30000000000000e+00   4.49773579027084e-01
+  3.50000000000000e+00  3.50000000000000e+00   4.49773579027084e-01
diff --git a/namd/tests/library/000_dihedralPC_abf2d/namd-version.txt b/namd/tests/library/000_dihedralPC_abf2d/namd-version.txt
index 87333b300..bf1726686 100644
--- a/namd/tests/library/000_dihedralPC_abf2d/namd-version.txt
+++ b/namd/tests/library/000_dihedralPC_abf2d/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 3.1alpha4pre for Linux-x86_64-multicore
+Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
 colvars: Initializing the collective variables module, version 2025-11-14.
 colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.out b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.out
index 295f3ae17..e7bd6661f 100644
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.out
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.out
@@ -236,6 +236,7 @@ colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # integrate = on [default]
+colvars:   31 computation : 29
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables biases initialized, 1 in total.
@@ -292,8 +293,8 @@ colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
-colvars:   Integrated in 104 steps, error: 8.56105e-07
-colvars:   Integrated in 1 steps, error: 5.31523e-07
-colvars:   Integrated in 104 steps, error: 8.91893e-07
-colvars:   Integrated in 1 steps, error: 5.79252e-07
+colvars:   Integrated in 101 steps, error: 7.52291e-07
+colvars:   Integrated in 1 steps, error: 4.93282e-07
+colvars:   Integrated in 101 steps, error: 7.84409e-07
+colvars:   Integrated in 1 steps, error: 5.4078e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.traj b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.traj
index 7624a943c..b0fa7b153 100644
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.colvars.traj
@@ -2,11 +2,11 @@
            0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
            1    9.68581311788645e+01 -1.84451708831773e-02  1.84451708831773e-02   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
            2    9.68825903830917e+01 -1.75928069494257e-02  2.72415743578902e-02   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
-           3    9.69105533161851e+01 -3.36465334818316e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
+           3    9.69105533161851e+01 -3.36465334818317e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
            4    9.69406101257451e+01 -8.90986866663619e-02  6.07317571850912e-02   4.81501282214520e+01  2.91829502654486e-01 -1.67448927494802e-01 
-           5    9.69674902853217e+01 -1.44712759388154e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850751e-01 -2.51333050064952e-01 
+           5    9.69674902853217e+01 -1.44712759388153e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850750e-01 -2.51333050064952e-01 
            6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
            7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
-           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309054e-01 -1.22730881825804e+00 
-           9    9.70984141114596e+01 -2.94041075882318e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945811e-01 -1.34985564457331e+00 
-          10    9.71572414999404e+01 -5.65433882803051e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233637e-01 -1.47156688763172e+00 
+           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
+           9    9.70984141114596e+01 -2.94041075882318e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945812e-01 -1.34985564457331e+00 
+          10    9.71572414999404e+01 -5.65433882803053e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233638e-01 -1.47156688763172e+00 
diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.count b/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.count
deleted file mode 100644
index 4cbf9d8db..000000000
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.count
+++ /dev/null
@@ -1,1868 +0,0 @@
-# 2
-#  0.00000000000000e+00  6.00000000000000e+00         30  0
-#  0.00000000000000e+00  6.00000000000000e+00         30  0
-
-  3.00000000000000e+00  3.00000000000000e+00                      0
-  3.00000000000000e+00  9.00000000000000e+00                      0
-  3.00000000000000e+00  1.50000000000000e+01                      0
-  3.00000000000000e+00  2.10000000000000e+01                      0
-  3.00000000000000e+00  2.70000000000000e+01                      0
-  3.00000000000000e+00  3.30000000000000e+01                      0
-  3.00000000000000e+00  3.90000000000000e+01                      0
-  3.00000000000000e+00  4.50000000000000e+01                      0
-  3.00000000000000e+00  5.10000000000000e+01                      0
-  3.00000000000000e+00  5.70000000000000e+01                      0
-  3.00000000000000e+00  6.30000000000000e+01                      0
-  3.00000000000000e+00  6.90000000000000e+01                      0
-  3.00000000000000e+00  7.50000000000000e+01                      0
-  3.00000000000000e+00  8.10000000000000e+01                      0
-  3.00000000000000e+00  8.70000000000000e+01                      0
-  3.00000000000000e+00  9.30000000000000e+01                      0
-  3.00000000000000e+00  9.90000000000000e+01                      0
-  3.00000000000000e+00  1.05000000000000e+02                      0
-  3.00000000000000e+00  1.11000000000000e+02                      0
-  3.00000000000000e+00  1.17000000000000e+02                      0
-  3.00000000000000e+00  1.23000000000000e+02                      0
-  3.00000000000000e+00  1.29000000000000e+02                      0
-  3.00000000000000e+00  1.35000000000000e+02                      0
-  3.00000000000000e+00  1.41000000000000e+02                      0
-  3.00000000000000e+00  1.47000000000000e+02                      0
-  3.00000000000000e+00  1.53000000000000e+02                      0
-  3.00000000000000e+00  1.59000000000000e+02                      0
-  3.00000000000000e+00  1.65000000000000e+02                      0
-  3.00000000000000e+00  1.71000000000000e+02                      0
-  3.00000000000000e+00  1.77000000000000e+02                      0
-
-  9.00000000000000e+00  3.00000000000000e+00                      0
-  9.00000000000000e+00  9.00000000000000e+00                      0
-  9.00000000000000e+00  1.50000000000000e+01                      0
-  9.00000000000000e+00  2.10000000000000e+01                      0
-  9.00000000000000e+00  2.70000000000000e+01                      0
-  9.00000000000000e+00  3.30000000000000e+01                      0
-  9.00000000000000e+00  3.90000000000000e+01                      0
-  9.00000000000000e+00  4.50000000000000e+01                      0
-  9.00000000000000e+00  5.10000000000000e+01                      0
-  9.00000000000000e+00  5.70000000000000e+01                      0
-  9.00000000000000e+00  6.30000000000000e+01                      0
-  9.00000000000000e+00  6.90000000000000e+01                      0
-  9.00000000000000e+00  7.50000000000000e+01                      0
-  9.00000000000000e+00  8.10000000000000e+01                      0
-  9.00000000000000e+00  8.70000000000000e+01                      0
-  9.00000000000000e+00  9.30000000000000e+01                      0
-  9.00000000000000e+00  9.90000000000000e+01                      0
-  9.00000000000000e+00  1.05000000000000e+02                      0
-  9.00000000000000e+00  1.11000000000000e+02                      0
-  9.00000000000000e+00  1.17000000000000e+02                      0
-  9.00000000000000e+00  1.23000000000000e+02                      0
-  9.00000000000000e+00  1.29000000000000e+02                      0
-  9.00000000000000e+00  1.35000000000000e+02                      0
-  9.00000000000000e+00  1.41000000000000e+02                      0
-  9.00000000000000e+00  1.47000000000000e+02                      0
-  9.00000000000000e+00  1.53000000000000e+02                      0
-  9.00000000000000e+00  1.59000000000000e+02                      0
-  9.00000000000000e+00  1.65000000000000e+02                      0
-  9.00000000000000e+00  1.71000000000000e+02                      0
-  9.00000000000000e+00  1.77000000000000e+02                      0
-
-  1.50000000000000e+01  3.00000000000000e+00                      0
-  1.50000000000000e+01  9.00000000000000e+00                      0
-  1.50000000000000e+01  1.50000000000000e+01                      0
-  1.50000000000000e+01  2.10000000000000e+01                      0
-  1.50000000000000e+01  2.70000000000000e+01                      0
-  1.50000000000000e+01  3.30000000000000e+01                      0
-  1.50000000000000e+01  3.90000000000000e+01                      0
-  1.50000000000000e+01  4.50000000000000e+01                      0
-  1.50000000000000e+01  5.10000000000000e+01                      0
-  1.50000000000000e+01  5.70000000000000e+01                      0
-  1.50000000000000e+01  6.30000000000000e+01                      0
-  1.50000000000000e+01  6.90000000000000e+01                      0
-  1.50000000000000e+01  7.50000000000000e+01                      0
-  1.50000000000000e+01  8.10000000000000e+01                      0
-  1.50000000000000e+01  8.70000000000000e+01                      0
-  1.50000000000000e+01  9.30000000000000e+01                      0
-  1.50000000000000e+01  9.90000000000000e+01                      0
-  1.50000000000000e+01  1.05000000000000e+02                      0
-  1.50000000000000e+01  1.11000000000000e+02                      0
-  1.50000000000000e+01  1.17000000000000e+02                      0
-  1.50000000000000e+01  1.23000000000000e+02                      0
-  1.50000000000000e+01  1.29000000000000e+02                      0
-  1.50000000000000e+01  1.35000000000000e+02                      0
-  1.50000000000000e+01  1.41000000000000e+02                      0
-  1.50000000000000e+01  1.47000000000000e+02                      0
-  1.50000000000000e+01  1.53000000000000e+02                      0
-  1.50000000000000e+01  1.59000000000000e+02                      0
-  1.50000000000000e+01  1.65000000000000e+02                      0
-  1.50000000000000e+01  1.71000000000000e+02                      0
-  1.50000000000000e+01  1.77000000000000e+02                      0
-
-  2.10000000000000e+01  3.00000000000000e+00                      0
-  2.10000000000000e+01  9.00000000000000e+00                      0
-  2.10000000000000e+01  1.50000000000000e+01                      0
-  2.10000000000000e+01  2.10000000000000e+01                      0
-  2.10000000000000e+01  2.70000000000000e+01                      0
-  2.10000000000000e+01  3.30000000000000e+01                      0
-  2.10000000000000e+01  3.90000000000000e+01                      0
-  2.10000000000000e+01  4.50000000000000e+01                      0
-  2.10000000000000e+01  5.10000000000000e+01                      0
-  2.10000000000000e+01  5.70000000000000e+01                      0
-  2.10000000000000e+01  6.30000000000000e+01                      0
-  2.10000000000000e+01  6.90000000000000e+01                      0
-  2.10000000000000e+01  7.50000000000000e+01                      0
-  2.10000000000000e+01  8.10000000000000e+01                      0
-  2.10000000000000e+01  8.70000000000000e+01                      0
-  2.10000000000000e+01  9.30000000000000e+01                      0
-  2.10000000000000e+01  9.90000000000000e+01                      0
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-
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-
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-
-# 2
-#  0.00000000000000e+00  6.00000000000000e+00         30  0
-#  0.00000000000000e+00  6.00000000000000e+00         30  0
-
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-
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-
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-
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-
-  2.70000000000000e+01  3.00000000000000e+00                      0
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-
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-  3.30000000000000e+01  1.65000000000000e+02                      0
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-
-  3.90000000000000e+01  3.00000000000000e+00                      0
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-  3.90000000000000e+01  1.50000000000000e+01                      0
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-
-  4.50000000000000e+01  3.00000000000000e+00                      0
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-
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diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.grad b/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.grad
deleted file mode 100644
index 0bf169416..000000000
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.hist.grad
+++ /dev/null
@@ -1,1868 +0,0 @@
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-
-# 2
-#  0.00000000000000e+00  6.00000000000000e+00         30  0
-#  0.00000000000000e+00  6.00000000000000e+00         30  0
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-  1.77000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
-  1.77000000000000e+02  1.47000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
-  1.77000000000000e+02  1.53000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
-  1.77000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
-  1.77000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
-  1.77000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
-  1.77000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
-
diff --git a/namd/tests/library/010_angle_dihedral/AutoDiff/test.pmf b/namd/tests/library/010_angle_dihedral/AutoDiff/test.pmf
index cebc0596e..8a18cbfef 100644
--- a/namd/tests/library/010_angle_dihedral/AutoDiff/test.pmf
+++ b/namd/tests/library/010_angle_dihedral/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   1.48914960023406e+00
-  0.00000000000000e+00  6.00000000000000e+00   1.48914960023406e+00
-  0.00000000000000e+00  1.20000000000000e+01   1.48785007565380e+00
-  0.00000000000000e+00  1.80000000000000e+01   1.48401358327113e+00
-  0.00000000000000e+00  2.40000000000000e+01   1.47782212596918e+00
-  0.00000000000000e+00  3.00000000000000e+01   1.46956872638662e+00
-  0.00000000000000e+00  3.60000000000000e+01   1.45964000374214e+00
-  0.00000000000000e+00  4.20000000000000e+01   1.44849030439755e+00
-  0.00000000000000e+00  4.80000000000000e+01   1.43660792502867e+00
-  0.00000000000000e+00  5.40000000000000e+01   1.42447799240520e+00
-  0.00000000000000e+00  6.00000000000000e+01   1.41254530370337e+00
-  0.00000000000000e+00  6.60000000000000e+01   1.40118405771985e+00
-  0.00000000000000e+00  7.20000000000000e+01   1.39067887051663e+00
-  0.00000000000000e+00  7.80000000000000e+01   1.38121843115087e+00
-  0.00000000000000e+00  8.40000000000000e+01   1.37290066825408e+00
-  0.00000000000000e+00  9.00000000000000e+01   1.36574627595313e+00
-  0.00000000000000e+00  9.60000000000000e+01   1.35971570097304e+00
-  0.00000000000000e+00  1.02000000000000e+02   1.35472689887883e+00
-  0.00000000000000e+00  1.08000000000000e+02   1.35067266913506e+00
-  0.00000000000000e+00  1.14000000000000e+02   1.34743368257480e+00
-  0.00000000000000e+00  1.20000000000000e+02   1.34488887281794e+00
-  0.00000000000000e+00  1.26000000000000e+02   1.34292271420427e+00
-  0.00000000000000e+00  1.32000000000000e+02   1.34142914560427e+00
-  0.00000000000000e+00  1.38000000000000e+02   1.34031434372184e+00
-  0.00000000000000e+00  1.44000000000000e+02   1.33949784553705e+00
-  0.00000000000000e+00  1.50000000000000e+02   1.33891250829950e+00
-  0.00000000000000e+00  1.56000000000000e+02   1.33850345784339e+00
-  0.00000000000000e+00  1.62000000000000e+02   1.33822784665844e+00
-  0.00000000000000e+00  1.68000000000000e+02   1.33805324009642e+00
-  0.00000000000000e+00  1.74000000000000e+02   1.33795716793342e+00
-  0.00000000000000e+00  1.80000000000000e+02   1.33792648201131e+00
+  0.00000000000000e+00  0.00000000000000e+00   1.48756738817072e+00
+  0.00000000000000e+00  6.00000000000000e+00   1.48756738817072e+00
+  0.00000000000000e+00  1.20000000000000e+01   1.48625660198102e+00
+  0.00000000000000e+00  1.80000000000000e+01   1.48238638544443e+00
+  0.00000000000000e+00  2.40000000000000e+01   1.47613935170621e+00
+  0.00000000000000e+00  3.00000000000000e+01   1.46780934195544e+00
+  0.00000000000000e+00  3.60000000000000e+01   1.45778390835374e+00
+  0.00000000000000e+00  4.20000000000000e+01   1.44651844945302e+00
+  0.00000000000000e+00  4.80000000000000e+01   1.43450306600281e+00
+  0.00000000000000e+00  5.40000000000000e+01   1.42222462901097e+00
+  0.00000000000000e+00  6.00000000000000e+01   1.41013003019682e+00
+  0.00000000000000e+00  6.60000000000000e+01   1.39859530890097e+00
+  0.00000000000000e+00  7.20000000000000e+01   1.38790706963375e+00
+  0.00000000000000e+00  7.80000000000000e+01   1.37825628050818e+00
+  0.00000000000000e+00  8.40000000000000e+01   1.36974328768625e+00
+  0.00000000000000e+00  9.00000000000000e+01   1.36239094823272e+00
+  0.00000000000000e+00  9.60000000000000e+01   1.35616176670306e+00
+  0.00000000000000e+00  1.02000000000000e+02   1.35097607929884e+00
+  0.00000000000000e+00  1.08000000000000e+02   1.34672890245863e+00
+  0.00000000000000e+00  1.14000000000000e+02   1.34330315152885e+00
+  0.00000000000000e+00  1.20000000000000e+02   1.34057996306958e+00
+  0.00000000000000e+00  1.26000000000000e+02   1.33844594546850e+00
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+  0.00000000000000e+00  1.44000000000000e+02   1.33460682107228e+00
+  0.00000000000000e+00  1.50000000000000e+02   1.33392335528260e+00
+  0.00000000000000e+00  1.56000000000000e+02   1.33344248852588e+00
+  0.00000000000000e+00  1.62000000000000e+02   1.33312566757466e+00
+  0.00000000000000e+00  1.68000000000000e+02   1.33294604512285e+00
+  0.00000000000000e+00  1.74000000000000e+02   1.33288779146333e+00
+  0.00000000000000e+00  1.80000000000000e+02   1.33288779146333e+00
 
-  6.00000000000000e+00  0.00000000000000e+00   1.48914960023406e+00
-  6.00000000000000e+00  6.00000000000000e+00   1.48914960023406e+00
-  6.00000000000000e+00  1.20000000000000e+01   1.48785007565380e+00
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-  6.00000000000000e+00  3.00000000000000e+01   1.46956872638662e+00
-  6.00000000000000e+00  3.60000000000000e+01   1.45964000374214e+00
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-  6.00000000000000e+00  6.60000000000000e+01   1.40118405771985e+00
-  6.00000000000000e+00  7.20000000000000e+01   1.39067887051663e+00
-  6.00000000000000e+00  7.80000000000000e+01   1.38121843115087e+00
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-  6.00000000000000e+00  1.20000000000000e+02   1.34488887281794e+00
-  6.00000000000000e+00  1.26000000000000e+02   1.34292271420427e+00
-  6.00000000000000e+00  1.32000000000000e+02   1.34142914560427e+00
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-  6.00000000000000e+00  1.50000000000000e+02   1.33891250829950e+00
-  6.00000000000000e+00  1.56000000000000e+02   1.33850345784339e+00
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-  6.00000000000000e+00  1.68000000000000e+02   1.33805324009642e+00
-  6.00000000000000e+00  1.74000000000000e+02   1.33795716793342e+00
-  6.00000000000000e+00  1.80000000000000e+02   1.33792648201131e+00
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+  6.00000000000000e+00  6.00000000000000e+00   1.48756738817072e+00
+  6.00000000000000e+00  1.20000000000000e+01   1.48625660198102e+00
+  6.00000000000000e+00  1.80000000000000e+01   1.48238638544443e+00
+  6.00000000000000e+00  2.40000000000000e+01   1.47613935170621e+00
+  6.00000000000000e+00  3.00000000000000e+01   1.46780934195544e+00
+  6.00000000000000e+00  3.60000000000000e+01   1.45778390835374e+00
+  6.00000000000000e+00  4.20000000000000e+01   1.44651844945302e+00
+  6.00000000000000e+00  4.80000000000000e+01   1.43450306600281e+00
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+  6.00000000000000e+00  6.60000000000000e+01   1.39859530890097e+00
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+  6.00000000000000e+00  9.00000000000000e+01   1.36239094823272e+00
+  6.00000000000000e+00  9.60000000000000e+01   1.35616176670306e+00
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+  6.00000000000000e+00  1.14000000000000e+02   1.34330315152885e+00
+  6.00000000000000e+00  1.20000000000000e+02   1.34057996306958e+00
+  6.00000000000000e+00  1.26000000000000e+02   1.33844594546850e+00
+  6.00000000000000e+00  1.32000000000000e+02   1.33679744818988e+00
+  6.00000000000000e+00  1.38000000000000e+02   1.33554351666669e+00
+  6.00000000000000e+00  1.44000000000000e+02   1.33460682107228e+00
+  6.00000000000000e+00  1.50000000000000e+02   1.33392335528260e+00
+  6.00000000000000e+00  1.56000000000000e+02   1.33344248852588e+00
+  6.00000000000000e+00  1.62000000000000e+02   1.33312566757466e+00
+  6.00000000000000e+00  1.68000000000000e+02   1.33294604512285e+00
+  6.00000000000000e+00  1.74000000000000e+02   1.33288779146333e+00
+  6.00000000000000e+00  1.80000000000000e+02   1.33288779146333e+00
 
-  1.20000000000000e+01  0.00000000000000e+00   1.49044876715361e+00
-  1.20000000000000e+01  6.00000000000000e+00   1.49044876715361e+00
-  1.20000000000000e+01  1.20000000000000e+01   1.48911859335018e+00
-  1.20000000000000e+01  1.80000000000000e+01   1.48519092908182e+00
-  1.20000000000000e+01  2.40000000000000e+01   1.47885307395038e+00
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-  1.20000000000000e+01  3.60000000000000e+01   1.46025072906707e+00
-  1.20000000000000e+01  4.20000000000000e+01   1.44885658437035e+00
-  1.20000000000000e+01  4.80000000000000e+01   1.43673167609880e+00
-  1.20000000000000e+01  5.40000000000000e+01   1.42437936264940e+00
-  1.20000000000000e+01  6.00000000000000e+01   1.41225959187061e+00
-  1.20000000000000e+01  6.60000000000000e+01   1.40075611819604e+00
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-  1.20000000000000e+01  9.60000000000000e+01   1.35919486128234e+00
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-  1.20000000000000e+01  1.38000000000000e+02   1.34016464201786e+00
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+  1.20000000000000e+01  1.14000000000000e+02   1.34295191372660e+00
+  1.20000000000000e+01  1.20000000000000e+02   1.34028522813668e+00
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+  1.20000000000000e+01  1.50000000000000e+02   1.33382194934052e+00
+  1.20000000000000e+01  1.56000000000000e+02   1.33336033952185e+00
+  1.20000000000000e+01  1.62000000000000e+02   1.33305704894880e+00
+  1.20000000000000e+01  1.68000000000000e+02   1.33288546814424e+00
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+  1.20000000000000e+01  1.80000000000000e+02   1.33282996232221e+00
 
-  1.80000000000000e+01  0.00000000000000e+00   1.49440828583405e+00
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+  1.80000000000000e+01  7.80000000000000e+01   1.37594221071714e+00
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+  1.62000000000000e+02  1.32000000000000e+02   1.37560086820300e+00
+  1.62000000000000e+02  1.38000000000000e+02   1.37162571095859e+00
+  1.62000000000000e+02  1.44000000000000e+02   1.36847172623033e+00
+  1.62000000000000e+02  1.50000000000000e+02   1.36602902183141e+00
+  1.62000000000000e+02  1.56000000000000e+02   1.36421260954965e+00
+  1.62000000000000e+02  1.62000000000000e+02   1.36295866056815e+00
+  1.62000000000000e+02  1.68000000000000e+02   1.36222339525007e+00
+  1.62000000000000e+02  1.74000000000000e+02   1.36198105641291e+00
+  1.62000000000000e+02  1.80000000000000e+02   1.36198105641291e+00
 
-  1.68000000000000e+02  0.00000000000000e+00   1.70342286409870e+00
-  1.68000000000000e+02  6.00000000000000e+00   1.70342286409870e+00
-  1.68000000000000e+02  1.20000000000000e+01   1.70119549942287e+00
-  1.68000000000000e+02  1.80000000000000e+01   1.69455622627732e+00
-  1.68000000000000e+02  2.40000000000000e+01   1.68364801577491e+00
-  1.68000000000000e+02  3.00000000000000e+01   1.66874882591451e+00
-  1.68000000000000e+02  3.60000000000000e+01   1.65031272589432e+00
-  1.68000000000000e+02  4.20000000000000e+01   1.62899527944282e+00
-  1.68000000000000e+02  4.80000000000000e+01   1.60563696658571e+00
-  1.68000000000000e+02  5.40000000000000e+01   1.58119150557009e+00
-  1.68000000000000e+02  6.00000000000000e+01   1.55661618331178e+00
-  1.68000000000000e+02  6.60000000000000e+01   1.53275919160393e+00
-  1.68000000000000e+02  7.20000000000000e+01   1.51028256972960e+00
-  1.68000000000000e+02  7.80000000000000e+01   1.48963193552555e+00
-  1.68000000000000e+02  8.40000000000000e+01   1.47104937633271e+00
-  1.68000000000000e+02  9.00000000000000e+01   1.45460759677822e+00
-  1.68000000000000e+02  9.60000000000000e+01   1.44025746179557e+00
-  1.68000000000000e+02  1.02000000000000e+02   1.42786972923426e+00
-  1.68000000000000e+02  1.08000000000000e+02   1.41727177885111e+00
-  1.68000000000000e+02  1.14000000000000e+02   1.40827297347130e+00
-  1.68000000000000e+02  1.20000000000000e+02   1.40068297862873e+00
-  1.68000000000000e+02  1.26000000000000e+02   1.39432295530737e+00
-  1.68000000000000e+02  1.32000000000000e+02   1.38903136006810e+00
-  1.68000000000000e+02  1.38000000000000e+02   1.38466669310341e+00
-  1.68000000000000e+02  1.44000000000000e+02   1.38110843415143e+00
-  1.68000000000000e+02  1.50000000000000e+02   1.37825569945775e+00
-  1.68000000000000e+02  1.56000000000000e+02   1.37602666296572e+00
-  1.68000000000000e+02  1.62000000000000e+02   1.37435685775457e+00
-  1.68000000000000e+02  1.68000000000000e+02   1.37319753154558e+00
-  1.68000000000000e+02  1.74000000000000e+02   1.37251528592927e+00
-  1.68000000000000e+02  1.80000000000000e+02   1.37228994751759e+00
+  1.68000000000000e+02  0.00000000000000e+00   1.72419789148310e+00
+  1.68000000000000e+02  6.00000000000000e+00   1.72419789148310e+00
+  1.68000000000000e+02  1.20000000000000e+01   1.72166652368694e+00
+  1.68000000000000e+02  1.80000000000000e+01   1.71412069358482e+00
+  1.68000000000000e+02  2.40000000000000e+01   1.70172315478142e+00
+  1.68000000000000e+02  3.00000000000000e+01   1.68479275318652e+00
+  1.68000000000000e+02  3.60000000000000e+01   1.66385457328461e+00
+  1.68000000000000e+02  4.20000000000000e+01   1.63966965512803e+00
+  1.68000000000000e+02  4.80000000000000e+01   1.61321544192743e+00
+  1.68000000000000e+02  5.40000000000000e+01   1.58560149864077e+00
+  1.68000000000000e+02  6.00000000000000e+01   1.55794032766440e+00
+  1.68000000000000e+02  6.60000000000000e+01   1.53121549042263e+00
+  1.68000000000000e+02  7.20000000000000e+01   1.50618903671383e+00
+  1.68000000000000e+02  7.80000000000000e+01   1.48336596887638e+00
+  1.68000000000000e+02  8.40000000000000e+01   1.46300748331785e+00
+  1.68000000000000e+02  9.00000000000000e+01   1.44517539065187e+00
+  1.68000000000000e+02  9.60000000000000e+01   1.42978641168951e+00
+  1.68000000000000e+02  1.02000000000000e+02   1.41666617029464e+00
+  1.68000000000000e+02  1.08000000000000e+02   1.40559136873019e+00
+  1.68000000000000e+02  1.14000000000000e+02   1.39632276088003e+00
+  1.68000000000000e+02  1.20000000000000e+02   1.38862548982468e+00
+  1.68000000000000e+02  1.26000000000000e+02   1.38228323071826e+00
+  1.68000000000000e+02  1.32000000000000e+02   1.37710351189205e+00
+  1.68000000000000e+02  1.38000000000000e+02   1.37292137414253e+00
+  1.68000000000000e+02  1.44000000000000e+02   1.36959872627385e+00
+  1.68000000000000e+02  1.50000000000000e+02   1.36702343962017e+00
+  1.68000000000000e+02  1.56000000000000e+02   1.36510722589965e+00
+  1.68000000000000e+02  1.62000000000000e+02   1.36378412314852e+00
+  1.68000000000000e+02  1.68000000000000e+02   1.36300807610058e+00
+  1.68000000000000e+02  1.74000000000000e+02   1.36275237269783e+00
+  1.68000000000000e+02  1.80000000000000e+02   1.36275237269783e+00
 
-  1.74000000000000e+02  0.00000000000000e+00   1.69701594014181e+00
-  1.74000000000000e+02  6.00000000000000e+00   1.69701594014181e+00
-  1.74000000000000e+02  1.20000000000000e+01   1.69487099921211e+00
-  1.74000000000000e+02  1.80000000000000e+01   1.68848972924134e+00
-  1.74000000000000e+02  2.40000000000000e+01   1.67804186218289e+00
-  1.74000000000000e+02  3.00000000000000e+01   1.66383223301795e+00
-  1.74000000000000e+02  3.60000000000000e+01   1.64632035097168e+00
-  1.74000000000000e+02  4.20000000000000e+01   1.62612635345406e+00
-  1.74000000000000e+02  4.80000000000000e+01   1.60400785653092e+00
-  1.74000000000000e+02  5.40000000000000e+01   1.58080316996328e+00
-  1.74000000000000e+02  6.00000000000000e+01   1.55735147982183e+00
-  1.74000000000000e+02  6.60000000000000e+01   1.53441157106205e+00
-  1.74000000000000e+02  7.20000000000000e+01   1.51260002414840e+00
-  1.74000000000000e+02  7.80000000000000e+01   1.49236079003394e+00
-  1.74000000000000e+02  8.40000000000000e+01   1.47396537038188e+00
-  1.74000000000000e+02  9.00000000000000e+01   1.45753378187759e+00
-  1.74000000000000e+02  9.60000000000000e+01   1.44306717355685e+00
-  1.74000000000000e+02  1.02000000000000e+02   1.43048304131383e+00
-  1.74000000000000e+02  1.08000000000000e+02   1.41964608794347e+00
-  1.74000000000000e+02  1.14000000000000e+02   1.41039411689685e+00
-  1.74000000000000e+02  1.20000000000000e+02   1.40255595038609e+00
-  1.74000000000000e+02  1.26000000000000e+02   1.39596510147517e+00
-  1.74000000000000e+02  1.32000000000000e+02   1.39046663436318e+00
-  1.74000000000000e+02  1.38000000000000e+02   1.38592222882702e+00
-  1.74000000000000e+02  1.44000000000000e+02   1.38221188152325e+00
-  1.74000000000000e+02  1.50000000000000e+02   1.37923415456052e+00
-  1.74000000000000e+02  1.56000000000000e+02   1.37690568117342e+00
-  1.74000000000000e+02  1.62000000000000e+02   1.37516049398570e+00
-  1.74000000000000e+02  1.68000000000000e+02   1.37394851638072e+00
-  1.74000000000000e+02  1.74000000000000e+02   1.37323510427122e+00
-  1.74000000000000e+02  1.80000000000000e+02   1.37299940533975e+00
+  1.74000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
+  1.74000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
+  1.74000000000000e+02  1.20000000000000e+01   1.71919021671901e+00
+  1.74000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
+  1.74000000000000e+02  2.40000000000000e+01   1.69950571095207e+00
+  1.74000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
+  1.74000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
+  1.74000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
+  1.74000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
+  1.74000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
+  1.74000000000000e+02  6.00000000000000e+01   1.55835892433701e+00
+  1.74000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
+  1.74000000000000e+02  7.20000000000000e+01   1.50723324799856e+00
+  1.74000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
+  1.74000000000000e+02  8.40000000000000e+01   1.46423443770688e+00
+  1.74000000000000e+02  9.00000000000000e+01   1.44637305395209e+00
+  1.74000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
+  1.74000000000000e+02  1.02000000000000e+02   1.41768350059903e+00
+  1.74000000000000e+02  1.08000000000000e+02   1.40649462304499e+00
+  1.74000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
+  1.74000000000000e+02  1.20000000000000e+02   1.38930842813267e+00
+  1.74000000000000e+02  1.26000000000000e+02   1.38287081273080e+00
+  1.74000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
+  1.74000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
+  1.74000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
+  1.74000000000000e+02  1.50000000000000e+02   1.36735862924183e+00
+  1.74000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
+  1.74000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
+  1.74000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
+  1.74000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
+  1.74000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
 
-  1.80000000000000e+02  0.00000000000000e+00   1.69489923742984e+00
-  1.80000000000000e+02  6.00000000000000e+00   1.69489923742984e+00
-  1.80000000000000e+02  1.20000000000000e+01   1.69278273774583e+00
-  1.80000000000000e+02  1.80000000000000e+01   1.68648997357021e+00
-  1.80000000000000e+02  2.40000000000000e+01   1.67619793079108e+00
-  1.80000000000000e+02  3.00000000000000e+01   1.66221796423785e+00
-  1.80000000000000e+02  3.60000000000000e+01   1.64500998778717e+00
-  1.80000000000000e+02  4.20000000000000e+01   1.62518195253606e+00
-  1.80000000000000e+02  4.80000000000000e+01   1.60346497212510e+00
-  1.80000000000000e+02  5.40000000000000e+01   1.58066169431654e+00
-  1.80000000000000e+02  6.00000000000000e+01   1.55757505317220e+00
-  1.80000000000000e+02  6.60000000000000e+01   1.53493567658449e+00
-  1.80000000000000e+02  7.20000000000000e+01   1.51334524406805e+00
-  1.80000000000000e+02  7.80000000000000e+01   1.49324613044818e+00
-  1.80000000000000e+02  8.40000000000000e+01   1.47491786020920e+00
-  1.80000000000000e+02  9.00000000000000e+01   1.45849490693207e+00
-  1.80000000000000e+02  9.60000000000000e+01   1.44399456976402e+00
-  1.80000000000000e+02  1.02000000000000e+02   1.43134902922820e+00
-  1.80000000000000e+02  1.08000000000000e+02   1.42043565153118e+00
-  1.80000000000000e+02  1.14000000000000e+02   1.41110134879608e+00
-  1.80000000000000e+02  1.20000000000000e+02   1.40318190187873e+00
-  1.80000000000000e+02  1.26000000000000e+02   1.39651486259770e+00
-  1.80000000000000e+02  1.32000000000000e+02   1.39094792750598e+00
-  1.80000000000000e+02  1.38000000000000e+02   1.38634382576128e+00
-  1.80000000000000e+02  1.44000000000000e+02   1.38258276975706e+00
-  1.80000000000000e+02  1.50000000000000e+02   1.37956323120541e+00
-  1.80000000000000e+02  1.56000000000000e+02   1.37720147974074e+00
-  1.80000000000000e+02  1.62000000000000e+02   1.37543090981897e+00
-  1.80000000000000e+02  1.68000000000000e+02   1.37420128044925e+00
-  1.80000000000000e+02  1.74000000000000e+02   1.37347721037674e+00
-  1.80000000000000e+02  1.80000000000000e+02   1.37323801650040e+00
+  1.80000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
+  1.80000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
+  1.80000000000000e+02  1.20000000000000e+01   1.71919021671901e+00
+  1.80000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
+  1.80000000000000e+02  2.40000000000000e+01   1.69950571095207e+00
+  1.80000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
+  1.80000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
+  1.80000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
+  1.80000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
+  1.80000000000000e+02  6.00000000000000e+01   1.55835892433701e+00
+  1.80000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
+  1.80000000000000e+02  7.20000000000000e+01   1.50723324799856e+00
+  1.80000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
+  1.80000000000000e+02  8.40000000000000e+01   1.46423443770688e+00
+  1.80000000000000e+02  9.00000000000000e+01   1.44637305395209e+00
+  1.80000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
+  1.80000000000000e+02  1.02000000000000e+02   1.41768350059903e+00
+  1.80000000000000e+02  1.08000000000000e+02   1.40649462304499e+00
+  1.80000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
+  1.80000000000000e+02  1.20000000000000e+02   1.38930842813267e+00
+  1.80000000000000e+02  1.26000000000000e+02   1.38287081273080e+00
+  1.80000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
+  1.80000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
+  1.80000000000000e+02  1.50000000000000e+02   1.36735862924183e+00
+  1.80000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
+  1.80000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
+  1.80000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
+  1.80000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
+  1.80000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
diff --git a/namd/tests/library/010_angle_dihedral/namd-version.txt b/namd/tests/library/010_angle_dihedral/namd-version.txt
index 87333b300..bf1726686 100644
--- a/namd/tests/library/010_angle_dihedral/namd-version.txt
+++ b/namd/tests/library/010_angle_dihedral/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 3.1alpha4pre for Linux-x86_64-multicore
+Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
 colvars: Initializing the collective variables module, version 2025-11-14.
 colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out
deleted file mode 100644
index 4ee8d5919..000000000
--- a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out
+++ /dev/null
@@ -1,339 +0,0 @@
-colvars: ----------------------------------------------------------------------
-colvars: Please cite Fiorin et al, Mol Phys 2013:
-colvars:   https://doi.org/10.1080/00268976.2013.813594
-colvars: as well as all other papers listed below for individual features used.
-colvars: Summary of compile-time features available in this build:
-colvars:   - C++ language version: 201703
-colvars:   - Multiple replicas: enabled (replica number 1 of 1)
-colvars:   - Lepton custom functions: available
-colvars:   - Tcl interpreter: available
-colvars: Redefining the Tcl "cv" command to the new script interface.
-colvars: The final output state file will be "test.colvars.state".
-colvars: ----------------------------------------------------------------------
-colvars: Reading new configuration:
-colvars: # units = "" [default]
-colvars: # smp = "" [default]
-colvars: SMP parallelism is not set.
-colvars: Available SMP parallelism modes of this proxy are:
-colvars:    - cvcs
-colvars:    - inner_loop
-colvars:    - none
-colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
-colvars: SMP parallelism will be applied to Colvars components.
-colvars:   - SMP parallelism: enabled (num. threads = 4)
-colvars: # colvarsTrajFrequency = 1
-colvars: # colvarsRestartFrequency = 0 [default]
-colvars: # scriptedColvarForces = off [default]
-colvars: # scriptingAfterBiases = off [default]
-colvars: # sourceTclFile = "" [default]
-colvars: ----------------------------------------------------------------------
-colvars:   Initializing a new collective variable.
-colvars:   # name = "s"
-colvars:     Initializing a new "rmsd" component.
-colvars:     # name = "" [default]
-colvars:     # componentCoeff = 1 [default]
-colvars:     # componentExp = 1 [default]
-colvars:     # period = 0 [default]
-colvars:     # wrapAround = 0 [default]
-colvars:     # forceNoPBC = off [default]
-colvars:     # scalable = on [default]
-colvars:       Initializing atom group "atoms".
-colvars:       # name = "" [default]
-colvars:       # centerToOrigin = off [default]
-colvars:       # centerToReference = off [default]
-colvars:       # rotateToReference = off [default]
-colvars:       # atomsOfGroup = "" [default]
-colvars:       # indexGroup = "" [default]
-colvars:       # psfSegID =  [default]
-colvars:       # atomsFile = "" [default]
-colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableFitGradients = on [default]
-colvars:       # printAtomIDs = off [default]
-colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
-colvars:     # refPositions =  [default]
-colvars:     # refPositionsFile = "../Common/da.xyz"
-colvars:     # refPositionsCol = "" [default]
-colvars:     Warning: beginning from 2019-11-26 the XYZ file reader assumes Angstrom units.
-colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
-colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
-colvars:     Initializing a new "rmsd" component.
-colvars:     # name = "" [default]
-colvars:     # componentCoeff = 1 [default]
-colvars:     # componentExp = 1 [default]
-colvars:     # period = 0 [default]
-colvars:     # wrapAround = 0 [default]
-colvars:     # forceNoPBC = off [default]
-colvars:     # scalable = on [default]
-colvars:       Initializing atom group "atoms".
-colvars:       # name = "" [default]
-colvars:       # centerToOrigin = off [default]
-colvars:       # centerToReference = off [default]
-colvars:       # rotateToReference = off [default]
-colvars:       # atomsOfGroup = "" [default]
-colvars:       # indexGroup = "" [default]
-colvars:       # psfSegID =  [default]
-colvars:       # atomsFile = "" [default]
-colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableFitGradients = on [default]
-colvars:       # printAtomIDs = off [default]
-colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
-colvars:     # refPositions =  [default]
-colvars:     # refPositionsFile = "../Common/310turn-ideal.xyz"
-colvars:     # refPositionsCol = "" [default]
-colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
-colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
-colvars:   All components initialized.
-colvars:   This colvar uses scripted function "pathCVs".
-colvars:   # scriptedFunctionType = "scalar" [default]
-colvars:   Expecting colvar value of type scalar number
-colvars:   Sorted list of components for this scripted colvar:
-colvars:   1 rmsd0001
-colvars:   2 rmsd0002
-colvars:   # period = 0 [default]
-colvars:   # timeStepFactor = 1 [default]
-colvars:   # width = 0.05
-colvars:   # lowerBoundary = -0.2
-colvars:   # upperBoundary = 1.2
-colvars:   # hardLowerBoundary = off [default]
-colvars:   # hardUpperBoundary = off [default]
-colvars:   # expandBoundaries = off [default]
-colvars:   Reading legacy options lowerWall and lowerWallConstant: consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).
-colvars:   # lowerWall = -0.2
-colvars:   Reading legacy options upperWall and upperWallConstant: consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).
-colvars:   # upperWall = 1.2
-colvars:   Generating a new harmonicWalls bias for compatibility purposes.
-colvars:   # extendedLagrangian = on
-colvars:   Enabling the extended Lagrangian term for colvar "s".
-colvars:   # extendedTemp = 300 [default]
-colvars:   # extendedFluctuation = 0.01
-colvars:   Computed extended system force constant: 5961.57 [E]/U^2
-colvars:   # extendedTimeConstant = 200 [default]
-colvars:   Computed fictitious mass: 6.04034e+06 [E]/(U/fs)^2   (U: colvar unit)
-colvars:   # outputEnergy = off [default]
-colvars:   # extendedLangevinDamping = 1 [default]
-colvars:   # reflectingLowerBoundary = off [default]
-colvars:   # reflectingUpperBoundary = off [default]
-colvars:   # outputValue = on [default]
-colvars:   # outputVelocity = off [default]
-colvars:   # outputTotalForce = off [default]
-colvars:   # outputAppliedForce = off [default]
-colvars:   # subtractAppliedForce = off [default]
-colvars:   # runAve = off [default]
-colvars:   # corrFunc = off [default]
-colvars: ----------------------------------------------------------------------
-colvars:   Initializing a new collective variable.
-colvars:   # name = "z"
-colvars:     Initializing a new "rmsd" component.
-colvars:     # name = "" [default]
-colvars:     # componentCoeff = 1 [default]
-colvars:     # componentExp = 1 [default]
-colvars:     # period = 0 [default]
-colvars:     # wrapAround = 0 [default]
-colvars:     # forceNoPBC = off [default]
-colvars:     # scalable = on [default]
-colvars:       Initializing atom group "atoms".
-colvars:       # name = "" [default]
-colvars:       # centerToOrigin = off [default]
-colvars:       # centerToReference = off [default]
-colvars:       # rotateToReference = off [default]
-colvars:       # atomsOfGroup = "" [default]
-colvars:       # indexGroup = "" [default]
-colvars:       # psfSegID =  [default]
-colvars:       # atomsFile = "" [default]
-colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableFitGradients = on [default]
-colvars:       # printAtomIDs = off [default]
-colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
-colvars:     # refPositions =  [default]
-colvars:     # refPositionsFile = "../Common/da.xyz"
-colvars:     # refPositionsCol = "" [default]
-colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
-colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
-colvars:     Initializing a new "rmsd" component.
-colvars:     # name = "" [default]
-colvars:     # componentCoeff = 1 [default]
-colvars:     # componentExp = 1 [default]
-colvars:     # period = 0 [default]
-colvars:     # wrapAround = 0 [default]
-colvars:     # forceNoPBC = off [default]
-colvars:     # scalable = on [default]
-colvars:       Initializing atom group "atoms".
-colvars:       # name = "" [default]
-colvars:       # centerToOrigin = off [default]
-colvars:       # centerToReference = off [default]
-colvars:       # rotateToReference = off [default]
-colvars:       # atomsOfGroup = "" [default]
-colvars:       # indexGroup = "" [default]
-colvars:       # psfSegID =  [default]
-colvars:       # atomsFile = "" [default]
-colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
-colvars:       # enableFitGradients = on [default]
-colvars:       # printAtomIDs = off [default]
-colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
-colvars:     # refPositions =  [default]
-colvars:     # refPositionsFile = "../Common/310turn-ideal.xyz"
-colvars:     # refPositionsCol = "" [default]
-colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
-colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
-colvars:   All components initialized.
-colvars:   This colvar uses scripted function "pathCVz".
-colvars:   # scriptedFunctionType = "scalar" [default]
-colvars:   Expecting colvar value of type scalar number
-colvars:   Sorted list of components for this scripted colvar:
-colvars:   1 rmsd0001
-colvars:   2 rmsd0002
-colvars:   # period = 0 [default]
-colvars:   # timeStepFactor = 1 [default]
-colvars:   # width = 0.05
-colvars:   # lowerBoundary = -0.5
-colvars:   # upperBoundary = 1.5
-colvars:   # hardLowerBoundary = off [default]
-colvars:   # hardUpperBoundary = off [default]
-colvars:   # expandBoundaries = off [default]
-colvars:   # extendedLagrangian = on
-colvars:   Enabling the extended Lagrangian term for colvar "z".
-colvars:   # extendedTemp = 300 [default]
-colvars:   # extendedFluctuation = 0.01
-colvars:   Computed extended system force constant: 5961.57 [E]/U^2
-colvars:   # extendedTimeConstant = 200 [default]
-colvars:   Computed fictitious mass: 6.04034e+06 [E]/(U/fs)^2   (U: colvar unit)
-colvars:   # outputEnergy = off [default]
-colvars:   # extendedLangevinDamping = 1 [default]
-colvars:   # reflectingLowerBoundary = off [default]
-colvars:   # reflectingUpperBoundary = off [default]
-colvars:   # outputValue = on [default]
-colvars:   # outputVelocity = off [default]
-colvars:   # outputTotalForce = off [default]
-colvars:   # outputAppliedForce = off [default]
-colvars:   # subtractAppliedForce = off [default]
-colvars:   # runAve = off [default]
-colvars:   # corrFunc = off [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 2 in total.
-colvars: ----------------------------------------------------------------------
-colvars:   Initializing a new "abf" instance.
-colvars:   # name = "abf1" [default]
-colvars:   # colvars = { s, z }
-colvars:   # stepZeroData = off [default]
-colvars:   # timeStepFactor = 1 [default]
-colvars:   # outputEnergy = off [default]
-colvars:   # outputFreq = 0 [default]
-colvars:   # applyBias = on [default]
-colvars:   # hideJacobian = off [default]
-colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
-colvars:   # fullSamples = 0
-colvars:   # minSamples = 0 [default]
-colvars:   # inputPrefix =  [default]
-colvars:   # historyFreq = 0 [default]
-colvars:   # shared = off [default]
-colvars:   # updateBias = on [default]
-colvars:   # maxForce =  [default]
-colvars:   # CZARestimator = on [default]
-colvars:   # integrate = on [default]
-colvars:   # UIestimator = off [default]
-colvars:   Finished ABF setup.
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 1 in total.
-colvars: # units = "" [default]
-colvars: # smp = "" [default]
-colvars: SMP parallelism is not set.
-colvars: Available SMP parallelism modes of this proxy are:
-colvars:    - cvcs
-colvars:    - inner_loop
-colvars:    - none
-colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
-colvars: SMP parallelism will be applied to Colvars components.
-colvars:   - SMP parallelism: enabled (num. threads = 4)
-colvars: # colvarsTrajFrequency = 1 [default]
-colvars: # colvarsRestartFrequency = 0 [default]
-colvars: # scriptedColvarForces = off [default]
-colvars: # scriptingAfterBiases = off [default]
-colvars: # sourceTclFile = "" [default]
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables initialized, 2 in total.
-colvars: ----------------------------------------------------------------------
-colvars:   # targetLowerWalls =  [default]
-colvars:   # targetUpperWalls =  [default]
-colvars:   Initializing a new "harmonicwalls" instance.
-colvars:   # name = "sw"
-colvars:   # colvars = { s }
-colvars:   # stepZeroData = off [default]
-colvars:   # timeStepFactor = 1
-colvars:   # outputEnergy = off [default]
-colvars:   # outputFreq = 0 [default]
-colvars:   # writeTISamples = off [default]
-colvars:   # writeTIPMF = off [default]
-colvars:   # forceConstant = 1 [default]
-colvars:   # decoupling = off [default]
-colvars:   # targetForceConstant = -1 [default]
-colvars:   # lowerWalls = { -0.2 }
-colvars:   # upperWalls = { 1.2 }
-colvars:   # lowerWallConstant = 0.025
-colvars:   # upperWallConstant = 0.025
-colvars:   # targetLowerWalls = { 0 } [default]
-colvars:   Target lower walls were not provided.
-colvars:   # targetUpperWalls = { 0 } [default]
-colvars:   Target upper walls were not provided.
-colvars:   The lower wall force constant for colvar "s" will be rescaled to 10 according to the specified width (0.05).
-colvars:   The upper wall force constant for colvar "s" will be rescaled to 10 according to the specified width (0.05).
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables biases initialized, 2 in total.
-colvars: ----------------------------------------------------------------------
-colvars: Collective variables module (re)initialized.
-colvars: ----------------------------------------------------------------------
-colvars: Updating NAMD interface:
-colvars: updating atomic data (104 atoms).
-colvars: updating group data (0 scalable groups, 0 atoms in total).
-colvars: updating grid object data (0 grid objects in total).
-colvars: 
-colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
-colvars: 
-colvars: - BAOA integrator:
-colvars:   BouRabee2010 https://doi.org/10.1137/090758842
-colvars: 
-colvars: - Colvars module:
-colvars: - Colvars-NAMD interface:
-colvars: - Optimal rotation via flexible fitting:
-colvars: - harmonicWalls colvar bias implementation:
-colvars: - rmsd colvar component:
-colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
-colvars: 
-colvars: - Scripted functions (Tcl):
-colvars:   Fiorin2024 https://doi.org/10.1021/acs.jpcb.4c05604
-colvars: 
-colvars: - ABF colvar bias implementation:
-colvars:   Henin2010 https://doi.org/10.1021/ct9004432
-colvars: 
-colvars: - Poisson integration of 2D/3D free energy surfaces:
-colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
-colvars: 
-colvars: - CZAR eABF estimator:
-colvars: - eABF implementation:
-colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
-colvars: 
-colvars: - NAMD engine:
-colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
-colvars: 
-colvars: updating target temperature (T = 300 K).
-colvars: Updating NAMD interface:
-colvars: updating atomic data (104 atoms).
-colvars: updating group data (0 scalable groups, 0 atoms in total).
-colvars: updating grid object data (0 grid objects in total).
-colvars: updating target temperature (T = 300 K).
-colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
-colvars: Updating atomic parameters (masses, charges, etc).
-colvars: Re-initialized atom group for variable "s":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
-colvars: Re-initialized atom group for variable "s":1/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
-colvars: Re-initialized atom group for variable "z":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
-colvars: Re-initialized atom group for variable "z":1/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
-colvars: PathCV WARNING: less than 2 RMSDs are above threshold, selecting 2 closest images
-colvars: PathCV STEP 1   next pathCV flags  1 1
-colvars:   Initializing extended coordinate to colvar value.
-colvars:   Initializing extended coordinate to colvar value.
-colvars: PathCV WARNING: less than 2 RMSDs are above threshold, selecting 2 closest images
-colvars: PathCV STEP 6   next pathCV flags  1 1
-colvars: PathCV WARNING: less than 2 RMSDs are above threshold, selecting 2 closest images
-colvars: PathCV STEP 11   next pathCV flags  1 1
-colvars: Saving collective variables state to "test.colvars.state".
-colvars:   Integrated in 128 steps, error: 8.81688e-07
-colvars:   Integrated in 10000 steps, error: -nan
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped
deleted file mode 100644
index 3da9773cd..000000000
--- a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped
+++ /dev/null
@@ -1,881 +0,0 @@
-configuration {
-  step           10
-  dt 5.000000e-01
-}
-
-colvar {
-  name s
-  x  1.8816914539061e-215
-  extended_x   0.00014089357882585
-  extended_v    4.153621865457e-05
-}
-
-colvar {
-  name z
-  x      0.49998321375095
-  extended_x       0.5041370156031
-  extended_v   -3.063708674495e-05
-}
-
-abf {
-  configuration {
-    step 10
-    name abf1
-  }
-
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-
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj
deleted file mode 100644
index 672537062..000000000
--- a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj
+++ /dev/null
@@ -1,12 +0,0 @@
-# step         s                     r_s                    z                     r_z                    
-           0   3.00814883534435e-215 3.00814883534435e-215   5.04223676928709e-01  5.04223676928709e-01  
-           1   2.79773744080269e-215 -4.23770774320244e-07   5.04053981240426e-01  5.04219431906761e-01  
-           2   2.60900847780748e-215  2.49556789490259e-06   5.04017921282668e-01  5.04210587066118e-01  
-           3   2.48746781445528e-215  1.20892555960855e-05   5.03926056790795e-01  5.04200282559501e-01  
-           4   2.33750613647379e-215  2.56988998248665e-05   5.03744681560205e-01  5.04187067003941e-01  
-           5   2.19483238621302e-215  3.90282685346562e-05   5.03426534412400e-01  5.04174033567399e-01  
-           6   2.06821654791568e-215  5.36535999110737e-05   5.02954037863991e-01  5.04164509109472e-01  
-           7   1.99245194229624e-215  7.03868185877368e-05   5.02333848769048e-01  5.04158701221282e-01  
-           8   1.94607036513618e-215  9.12708950263107e-05   5.01589215390414e-01  5.04154123763789e-01  
-           9   1.90199211917260e-215  1.17295911614485e-04   5.00772663551120e-01  5.04148101532508e-01  
-          10   1.88169145390613e-215  1.40893578825849e-04   4.99983213750952e-01  5.04137015603104e-01  
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.pmf b/namd/tests/library/018_pathCV/AutoDiff/test.pmf
deleted file mode 100644
index 645aaf54d..000000000
--- a/namd/tests/library/018_pathCV/AutoDiff/test.pmf
+++ /dev/null
@@ -1,1221 +0,0 @@
-# 2
-# -2.25000000000000e-01  5.00000000000000e-02         29  0
-# -5.25000000000000e-01  5.00000000000000e-02         41  0
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-  1.05000000000000e+00  6.00000000000000e-01   6.80322869260599e-02
-  1.05000000000000e+00  6.50000000000000e-01   6.84582366642969e-02
-  1.05000000000000e+00  7.00000000000000e-01   6.88732478161036e-02
-  1.05000000000000e+00  7.50000000000000e-01   6.92735974268223e-02
-  1.05000000000000e+00  8.00000000000000e-01   6.96559995484749e-02
-  1.05000000000000e+00  8.50000000000000e-01   7.00176616926901e-02
-  1.05000000000000e+00  9.00000000000000e-01   7.03562981638766e-02
-  1.05000000000000e+00  9.50000000000000e-01   7.06701258778342e-02
-  1.05000000000000e+00  1.00000000000000e+00   7.09578327113241e-02
-  1.05000000000000e+00  1.05000000000000e+00   7.12185188169919e-02
-  1.05000000000000e+00  1.10000000000000e+00   7.14516374549099e-02
-  1.05000000000000e+00  1.15000000000000e+00   7.16569173864681e-02
-  1.05000000000000e+00  1.20000000000000e+00   7.18343174260478e-02
-  1.05000000000000e+00  1.25000000000000e+00   7.19839053636646e-02
-  1.05000000000000e+00  1.30000000000000e+00   7.21058764252365e-02
-  1.05000000000000e+00  1.35000000000000e+00   7.22004386445333e-02
-  1.05000000000000e+00  1.40000000000000e+00   7.22678084377871e-02
-  1.05000000000000e+00  1.45000000000000e+00   7.23081573363357e-02
-  1.05000000000000e+00  1.50000000000000e+00   7.23215965239240e-02
-
-  1.10000000000000e+00 -5.00000000000000e-01   6.24632088328300e-02
-  1.10000000000000e+00 -4.50000000000000e-01   6.24632088328300e-02
-  1.10000000000000e+00 -4.00000000000000e-01   6.24769603923655e-02
-  1.10000000000000e+00 -3.50000000000000e-01   6.25182268564951e-02
-  1.10000000000000e+00 -3.00000000000000e-01   6.25870773130034e-02
-  1.10000000000000e+00 -2.50000000000000e-01   6.26836098795212e-02
-  1.10000000000000e+00 -2.00000000000000e-01   6.28079356804383e-02
-  1.10000000000000e+00 -1.50000000000000e-01   6.29601213593398e-02
-  1.10000000000000e+00 -1.00000000000000e-01   6.31401997919840e-02
-  1.10000000000000e+00 -5.00000000000000e-02   6.33480602254451e-02
-  1.10000000000000e+00  0.00000000000000e+00   6.35834400520481e-02
-  1.10000000000000e+00  5.00000000000000e-02   6.38458574655514e-02
-  1.10000000000000e+00  1.00000000000000e-01   6.41345342255170e-02
-  1.10000000000000e+00  1.50000000000000e-01   6.44483594443093e-02
-  1.10000000000000e+00  2.00000000000000e-01   6.47858245804142e-02
-  1.10000000000000e+00  2.50000000000000e-01   6.51449996058616e-02
-  1.10000000000000e+00  3.00000000000000e-01   6.55234946042346e-02
-  1.10000000000000e+00  3.50000000000000e-01   6.59184853400804e-02
-  1.10000000000000e+00  4.00000000000000e-01   6.63267364089295e-02
-  1.10000000000000e+00  4.50000000000000e-01   6.67446317833291e-02
-  1.10000000000000e+00  5.00000000000000e-01   6.71683087119297e-02
-  1.10000000000000e+00  5.50000000000000e-01   6.75936962536797e-02
-  1.10000000000000e+00  6.00000000000000e-01   6.80167085232350e-02
-  1.10000000000000e+00  6.50000000000000e-01   6.84333001130551e-02
-  1.10000000000000e+00  7.00000000000000e-01   6.88396557941983e-02
-  1.10000000000000e+00  7.50000000000000e-01   6.92322261918133e-02
-  1.10000000000000e+00  8.00000000000000e-01   6.96078604174407e-02
-  1.10000000000000e+00  8.50000000000000e-01   6.99638297590065e-02
-  1.10000000000000e+00  9.00000000000000e-01   7.02978450831581e-02
-  1.10000000000000e+00  9.50000000000000e-01   7.06080801041403e-02
-  1.10000000000000e+00  1.00000000000000e+00   7.08931301724269e-02
-  1.10000000000000e+00  1.05000000000000e+00   7.11519783487093e-02
-  1.10000000000000e+00  1.10000000000000e+00   7.13839375364986e-02
-  1.10000000000000e+00  1.15000000000000e+00   7.15886022391896e-02
-  1.10000000000000e+00  1.20000000000000e+00   7.17657802314030e-02
-  1.10000000000000e+00  1.25000000000000e+00   7.19154183163772e-02
-  1.10000000000000e+00  1.30000000000000e+00   7.20375975757567e-02
-  1.10000000000000e+00  1.35000000000000e+00   7.21324238463724e-02
-  1.10000000000000e+00  1.40000000000000e+00   7.22000346994209e-02
-  1.10000000000000e+00  1.45000000000000e+00   7.22405497407046e-02
-  1.10000000000000e+00  1.50000000000000e+00   7.22540495056774e-02
-
-  1.15000000000000e+00 -5.00000000000000e-01   6.25045107188652e-02
-  1.15000000000000e+00 -4.50000000000000e-01   6.25045107188652e-02
-  1.15000000000000e+00 -4.00000000000000e-01   6.25182853772771e-02
-  1.15000000000000e+00 -3.50000000000000e-01   6.25596192392674e-02
-  1.15000000000000e+00 -3.00000000000000e-01   6.26285614829290e-02
-  1.15000000000000e+00 -2.50000000000000e-01   6.27251830949122e-02
-  1.15000000000000e+00 -2.00000000000000e-01   6.28495349541746e-02
-  1.15000000000000e+00 -1.50000000000000e-01   6.30016425370868e-02
-  1.15000000000000e+00 -1.00000000000000e-01   6.31814490581167e-02
-  1.15000000000000e+00 -5.00000000000000e-02   6.33887891313510e-02
-  1.15000000000000e+00  0.00000000000000e+00   6.36233065607270e-02
-  1.15000000000000e+00  5.00000000000000e-02   6.38844414255814e-02
-  1.15000000000000e+00  1.00000000000000e-01   6.41713440314864e-02
-  1.15000000000000e+00  1.50000000000000e-01   6.44828347111270e-02
-  1.15000000000000e+00  2.00000000000000e-01   6.48173681658340e-02
-  1.15000000000000e+00  2.50000000000000e-01   6.51729814248693e-02
-  1.15000000000000e+00  3.00000000000000e-01   6.55473157386988e-02
-  1.15000000000000e+00  3.50000000000000e-01   6.59375759183128e-02
-  1.15000000000000e+00  4.00000000000000e-01   6.63406055677729e-02
-  1.15000000000000e+00  4.50000000000000e-01   6.67529208895034e-02
-  1.15000000000000e+00  5.00000000000000e-01   6.71707777363573e-02
-  1.15000000000000e+00  5.50000000000000e-01   6.75902982653893e-02
-  1.15000000000000e+00  6.00000000000000e-01   6.80075251816496e-02
-  1.15000000000000e+00  6.50000000000000e-01   6.84186025886088e-02
-  1.15000000000000e+00  7.00000000000000e-01   6.88198305563341e-02
-  1.15000000000000e+00  7.50000000000000e-01   6.92077876500630e-02
-  1.15000000000000e+00  8.00000000000000e-01   6.95793945287923e-02
-  1.15000000000000e+00  8.50000000000000e-01   6.99319439110837e-02
-  1.15000000000000e+00  9.00000000000000e-01   7.02631734614955e-02
-  1.15000000000000e+00  9.50000000000000e-01   7.05712185781617e-02
-  1.15000000000000e+00  1.00000000000000e+00   7.08546294470248e-02
-  1.15000000000000e+00  1.05000000000000e+00   7.11123219122917e-02
-  1.15000000000000e+00  1.10000000000000e+00   7.13435309437319e-02
-  1.15000000000000e+00  1.15000000000000e+00   7.15477756551495e-02
-  1.15000000000000e+00  1.20000000000000e+00   7.17247663986730e-02
-  1.15000000000000e+00  1.25000000000000e+00   7.18743975079686e-02
-  1.15000000000000e+00  1.30000000000000e+00   7.19966602574024e-02
-  1.15000000000000e+00  1.35000000000000e+00   7.20916174226353e-02
-  1.15000000000000e+00  1.40000000000000e+00   7.21593506058511e-02
-  1.15000000000000e+00  1.45000000000000e+00   7.21999507242955e-02
-  1.15000000000000e+00  1.50000000000000e+00   7.22134792959990e-02
-
-  1.20000000000000e+00 -5.00000000000000e-01   6.25182876621746e-02
-  1.20000000000000e+00 -4.50000000000000e-01   6.25182876621746e-02
-  1.20000000000000e+00 -4.00000000000000e-01   6.25320622336916e-02
-  1.20000000000000e+00 -3.50000000000000e-01   6.25734130073589e-02
-  1.20000000000000e+00 -3.00000000000000e-01   6.26423853910386e-02
-  1.20000000000000e+00 -2.50000000000000e-01   6.27390288903379e-02
-  1.20000000000000e+00 -2.00000000000000e-01   6.28633862623563e-02
-  1.20000000000000e+00 -1.50000000000000e-01   6.30154588602666e-02
-  1.20000000000000e+00 -1.00000000000000e-01   6.31951728548453e-02
-  1.20000000000000e+00 -5.00000000000000e-02   6.34023290399276e-02
-  1.20000000000000e+00  0.00000000000000e+00   6.36365536260579e-02
-  1.20000000000000e+00  5.00000000000000e-02   6.38972515230592e-02
-  1.20000000000000e+00  1.00000000000000e-01   6.41835564523081e-02
-  1.20000000000000e+00  1.50000000000000e-01   6.44942665028139e-02
-  1.20000000000000e+00  2.00000000000000e-01   6.48278145341802e-02
-  1.20000000000000e+00  2.50000000000000e-01   6.51822473620960e-02
-  1.20000000000000e+00  3.00000000000000e-01   6.55551969142682e-02
-  1.20000000000000e+00  3.50000000000000e-01   6.59438938549899e-02
-  1.20000000000000e+00  4.00000000000000e-01   6.63451955581640e-02
-  1.20000000000000e+00  4.50000000000000e-01   6.67556583551524e-02
-  1.20000000000000e+00  5.00000000000000e-01   6.71715992679894e-02
-  1.20000000000000e+00  5.50000000000000e-01   6.75891742091212e-02
-  1.20000000000000e+00  6.00000000000000e-01   6.80044960046485e-02
-  1.20000000000000e+00  6.50000000000000e-01   6.84137428387997e-02
-  1.20000000000000e+00  7.00000000000000e-01   6.88132739991927e-02
-  1.20000000000000e+00  7.50000000000000e-01   6.91997060993867e-02
-  1.20000000000000e+00  8.00000000000000e-01   6.95699714594047e-02
-  1.20000000000000e+00  8.50000000000000e-01   6.99213873690991e-02
-  1.20000000000000e+00  9.00000000000000e-01   7.02516794994530e-02
-  1.20000000000000e+00  9.50000000000000e-01   7.05589905118957e-02
-  1.20000000000000e+00  1.00000000000000e+00   7.08418487274457e-02
-  1.20000000000000e+00  1.05000000000000e+00   7.10991446250497e-02
-  1.20000000000000e+00  1.10000000000000e+00   7.13300986958174e-02
-  1.20000000000000e+00  1.15000000000000e+00   7.15341917768199e-02
-  1.20000000000000e+00  1.20000000000000e+00   7.17111180911212e-02
-  1.20000000000000e+00  1.25000000000000e+00   7.18607373106209e-02
-  1.20000000000000e+00  1.30000000000000e+00   7.19830240206659e-02
-  1.20000000000000e+00  1.35000000000000e+00   7.20780178780436e-02
-  1.20000000000000e+00  1.40000000000000e+00   7.21457909952308e-02
-  1.20000000000000e+00  1.45000000000000e+00   7.21864137718423e-02
-  1.20000000000000e+00  1.50000000000000e+00   7.21999432842662e-02
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index bd65ae71b..18e3bb671 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -199,20 +199,19 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
     // gradients at grid points surrounding the current scalar grid point
     std::vector<cvm::real> g00(2, 0), g01(2, 0), g10(2, 0), g11(2, 0);
     get_grad(g00, ix);
-    bool edge;
 
     ix[0] = ix0[0] + 1;
-    edge = wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g10, ix);
 
     ix[0] = ix0[0] + 1;
     ix[1] = ix0[1] + 1;
-    edge = wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g11, ix);
 
     ix[0] = ix0[0];
     ix[1] = ix0[1] + 1;
-    edge = wrap_detect_edge(ix);
+    wrap_detect_edge(ix);
     get_grad(g01, ix);
 
     ix = ix0;

From 8247a4c9b3f4dc4f017678848c478b5ee9f1b600 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 28 Nov 2025 16:45:33 +0100
Subject: [PATCH 038/160] add new test eabf test with weighted integration

---
 tests/abf2d_euler_weighted.in                 |  4 ++
 .../test.in                                   | 65 +++++++++++++++++++
 2 files changed, 69 insertions(+)
 create mode 100644 tests/abf2d_euler_weighted.in
 create mode 100644 tests/input_files/eulerangles_ext_abf2d_euler_weighted/test.in

diff --git a/tests/abf2d_euler_weighted.in b/tests/abf2d_euler_weighted.in
new file mode 100644
index 000000000..33c569ba8
--- /dev/null
+++ b/tests/abf2d_euler_weighted.in
@@ -0,0 +1,4 @@
+abf {
+    colvars        eulerPhi eulerTheta
+    integrateWeighted yes
+}
diff --git a/tests/input_files/eulerangles_ext_abf2d_euler_weighted/test.in b/tests/input_files/eulerangles_ext_abf2d_euler_weighted/test.in
new file mode 100644
index 000000000..57eb701f0
--- /dev/null
+++ b/tests/input_files/eulerangles_ext_abf2d_euler_weighted/test.in
@@ -0,0 +1,65 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+    name eulerTheta
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerTheta {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPhi
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerPhi {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPsi
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    outputAppliedForce on
+    eulerPsi {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+abf {
+    colvars        eulerPhi eulerTheta
+    integrateWeighted yes
+}

From e4c2750c9cb5f140faf16443e1e068254cb3e8a3 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 28 Nov 2025 16:51:02 +0100
Subject: [PATCH 039/160] add new test abf2d_euler_weighted.in

---
 tests/build_tests.sh | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/tests/build_tests.sh b/tests/build_tests.sh
index fb41256f9..39347c610 100755
--- a/tests/build_tests.sh
+++ b/tests/build_tests.sh
@@ -309,6 +309,12 @@ bias="abf2d_euler"
 create_test_dir ${colvar}_${bias}
 write_colvars_config ${colvar} ${bias}
 
+colvar="eulerangles_ext_weighted"
+bias="abf2d_euler_weighted"
+create_test_dir ${colvar}_${bias}
+write_colvars_config ${colvar} ${bias}
+
+
 # Variables that are not available in functional tests
 # dihedralPC is covered by protein_cvs
 if [[ ! "$WORKDIR" =~ input_files/?$ ]] ; then

From 020afac6dbbdb5d5d90aba8fcd9ee3a5057d881c Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 1 Dec 2025 14:02:46 +0100
Subject: [PATCH 040/160] :fix: correct test's colvar file name

---
 tests/build_tests.sh | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/build_tests.sh b/tests/build_tests.sh
index 39347c610..e8972cc5d 100755
--- a/tests/build_tests.sh
+++ b/tests/build_tests.sh
@@ -309,7 +309,7 @@ bias="abf2d_euler"
 create_test_dir ${colvar}_${bias}
 write_colvars_config ${colvar} ${bias}
 
-colvar="eulerangles_ext_weighted"
+colvar="eulerangles_ext"
 bias="abf2d_euler_weighted"
 create_test_dir ${colvar}_${bias}
 write_colvars_config ${colvar} ${bias}

From a14064bf0f91de894ce119ff7ffa55b98879e119 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 1 Dec 2025 16:01:49 +0100
Subject: [PATCH 041/160] update tests [Needs to be checked]

---
 .../018_pathCV/AutoDiff/test.colvars.out      |  341 +++++
 .../AutoDiff/test.colvars.state.stripped      |  881 ++++++++++++
 .../018_pathCV/AutoDiff/test.colvars.traj     |   12 +
 .../library/018_pathCV/AutoDiff/test.count    | 1151 ++++++++++++++++
 .../library/018_pathCV/AutoDiff/test.grad     | 1151 ++++++++++++++++
 .../library/018_pathCV/AutoDiff/test.pmf      | 1221 +++++++++++++++++
 6 files changed, 4757 insertions(+)
 create mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.colvars.out
 create mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped
 create mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj
 create mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.count
 create mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.grad
 create mode 100644 namd/tests/library/018_pathCV/AutoDiff/test.pmf

diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..ff28610a8
--- /dev/null
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.out
@@ -0,0 +1,341 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The final output state file will be "test.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration:
+colvars: # units = "" [default]
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 0 [default]
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "s"
+colvars:     Initializing a new "rmsd" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "../Common/da.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Warning: beginning from 2019-11-26 the XYZ file reader assumes Angstrom units.
+colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
+colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
+colvars:     Initializing a new "rmsd" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "../Common/310turn-ideal.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
+colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
+colvars:   All components initialized.
+colvars:   This colvar uses scripted function "pathCVs".
+colvars:   # scriptedFunctionType = "scalar" [default]
+colvars:   Expecting colvar value of type scalar number
+colvars:   Sorted list of components for this scripted colvar:
+colvars:   1 rmsd0001
+colvars:   2 rmsd0002
+colvars:   # period = 0 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 0.05
+colvars:   # lowerBoundary = -0.2
+colvars:   # upperBoundary = 1.2
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   Reading legacy options lowerWall and lowerWallConstant: consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).
+colvars:   # lowerWall = -0.2
+colvars:   Reading legacy options upperWall and upperWallConstant: consider using a harmonicWalls restraint (caution: force constant would then be scaled by width^2).
+colvars:   # upperWall = 1.2
+colvars:   Generating a new harmonicWalls bias for compatibility purposes.
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "s".
+colvars:   # extendedTemp = 300 [default]
+colvars:   # extendedFluctuation = 0.01
+colvars:   Computed extended system force constant: 5961.57 [E]/U^2
+colvars:   # extendedTimeConstant = 200 [default]
+colvars:   Computed fictitious mass: 6.04034e+06 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 1 [default]
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "z"
+colvars:     Initializing a new "rmsd" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "../Common/da.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
+colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
+colvars:     Initializing a new "rmsd" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "" [default]
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 104 atoms requested: total mass = 727.821, total charge = 6.70552e-08.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "../Common/310turn-ideal.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Enabling "centerToReference" and "rotateToReference", to minimize RMSD before calculating it as a variable: if this is not the desired behavior, disable them explicitly within the "atoms" block.
+colvars:     This is a standard minimum RMSD, derivatives of the optimal rotation will not be computed as they cancel out in the gradients.
+colvars:   All components initialized.
+colvars:   This colvar uses scripted function "pathCVz".
+colvars:   # scriptedFunctionType = "scalar" [default]
+colvars:   Expecting colvar value of type scalar number
+colvars:   Sorted list of components for this scripted colvar:
+colvars:   1 rmsd0001
+colvars:   2 rmsd0002
+colvars:   # period = 0 [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 0.05
+colvars:   # lowerBoundary = -0.5
+colvars:   # upperBoundary = 1.5
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = off [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "z".
+colvars:   # extendedTemp = 300 [default]
+colvars:   # extendedFluctuation = 0.01
+colvars:   Computed extended system force constant: 5961.57 [E]/U^2
+colvars:   # extendedTimeConstant = 200 [default]
+colvars:   Computed fictitious mass: 6.04034e+06 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 1 [default]
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = off [default]
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { s, z }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 0 [default]
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 0
+colvars:   # minSamples = 0 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 0 [default]
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   29 computation : 27
+colvars:   29 computation : 27
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: # units = "" [default]
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1 [default]
+colvars: # colvarsRestartFrequency = 0 [default]
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   # targetLowerWalls =  [default]
+colvars:   # targetUpperWalls =  [default]
+colvars:   Initializing a new "harmonicwalls" instance.
+colvars:   # name = "sw"
+colvars:   # colvars = { s }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 0 [default]
+colvars:   # writeTISamples = off [default]
+colvars:   # writeTIPMF = off [default]
+colvars:   # forceConstant = 1 [default]
+colvars:   # decoupling = off [default]
+colvars:   # targetForceConstant = -1 [default]
+colvars:   # lowerWalls = { -0.2 }
+colvars:   # upperWalls = { 1.2 }
+colvars:   # lowerWallConstant = 0.025
+colvars:   # upperWallConstant = 0.025
+colvars:   # targetLowerWalls = { 0 } [default]
+colvars:   Target lower walls were not provided.
+colvars:   # targetUpperWalls = { 0 } [default]
+colvars:   Target upper walls were not provided.
+colvars:   The lower wall force constant for colvar "s" will be rescaled to 10 according to the specified width (0.05).
+colvars:   The upper wall force constant for colvar "s" will be rescaled to 10 according to the specified width (0.05).
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (104 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - BAOA integrator:
+colvars:   BouRabee2010 https://doi.org/10.1137/090758842
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - harmonicWalls colvar bias implementation:
+colvars: - rmsd colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - Scripted functions (Tcl):
+colvars:   Fiorin2024 https://doi.org/10.1021/acs.jpcb.4c05604
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Updating NAMD interface:
+colvars: updating atomic data (104 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "s":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
+colvars: Re-initialized atom group for variable "s":1/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
+colvars: Re-initialized atom group for variable "z":0/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
+colvars: Re-initialized atom group for variable "z":1/0. 104 atoms: total mass = 727.821, total charge = 6.70552e-08.
+colvars: PathCV WARNING: less than 2 RMSDs are above threshold, selecting 2 closest images
+colvars: PathCV STEP 1   next pathCV flags  1 1
+colvars:   Initializing extended coordinate to colvar value.
+colvars:   Initializing extended coordinate to colvar value.
+colvars: PathCV WARNING: less than 2 RMSDs are above threshold, selecting 2 closest images
+colvars: PathCV STEP 6   next pathCV flags  1 1
+colvars: PathCV WARNING: less than 2 RMSDs are above threshold, selecting 2 closest images
+colvars: PathCV STEP 11   next pathCV flags  1 1
+colvars: Saving collective variables state to "test.colvars.state".
+colvars:   Integrated in 137 steps, error: 9.92079e-07
+colvars:   Integrated in 136 steps, error: 8.87757e-07
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..3da9773cd
--- /dev/null
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,881 @@
+configuration {
+  step           10
+  dt 5.000000e-01
+}
+
+colvar {
+  name s
+  x  1.8816914539061e-215
+  extended_x   0.00014089357882585
+  extended_v    4.153621865457e-05
+}
+
+colvar {
+  name z
+  x      0.49998321375095
+  extended_x       0.5041370156031
+  extended_v   -3.063708674495e-05
+}
+
+abf {
+  configuration {
+    step 10
+    name abf1
+  }
+
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+}
+
+restraint {
+  configuration {
+    step 10
+    name sw
+  }
+}
+
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..9cf5172d1
--- /dev/null
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.colvars.traj
@@ -0,0 +1,12 @@
+# step         s                     r_s                    z                     r_z                    
+           0   3.00814883534435e-215 3.00814883534435e-215   5.04223676928709e-01  5.04223676928709e-01  
+           1   2.79773744080269e-215 -4.23770774320244e-07   5.04053981240426e-01  5.04219431906761e-01  
+           2   2.60900847780748e-215  2.49556789490259e-06   5.04017921282668e-01  5.04210587066118e-01  
+           3   2.48746781445528e-215  1.20892555960855e-05   5.03926056790795e-01  5.04200282559501e-01  
+           4   2.33750613647379e-215  2.56988998248665e-05   5.03744681560205e-01  5.04187067003941e-01  
+           5   2.19483238621295e-215  3.90282685346562e-05   5.03426534412398e-01  5.04174033567399e-01  
+           6   2.06821654791110e-215  5.36535999110737e-05   5.02954037863991e-01  5.04164509109472e-01  
+           7   1.99245194229624e-215  7.03868185877368e-05   5.02333848769048e-01  5.04158701221282e-01  
+           8   1.94607036513624e-215  9.12708950263107e-05   5.01589215390416e-01  5.04154123763789e-01  
+           9   1.90199211917260e-215  1.17295911614485e-04   5.00772663551120e-01  5.04148101532508e-01  
+          10   1.88169145390613e-215  1.40893578825849e-04   4.99983213750952e-01  5.04137015603104e-01  
diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.count b/namd/tests/library/018_pathCV/AutoDiff/test.count
new file mode 100644
index 000000000..f89dfb77d
--- /dev/null
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.count
@@ -0,0 +1,1151 @@
+# 2
+# -2.00000000000000e-01  5.00000000000000e-02         28  0
+# -5.00000000000000e-01  5.00000000000000e-02         40  0
+
+ -1.75000000000000e-01 -4.75000000000000e-01                      0
+ -1.75000000000000e-01 -4.25000000000000e-01                      0
+ -1.75000000000000e-01 -3.75000000000000e-01                      0
+ -1.75000000000000e-01 -3.25000000000000e-01                      0
+ -1.75000000000000e-01 -2.75000000000000e-01                      0
+ -1.75000000000000e-01 -2.25000000000000e-01                      0
+ -1.75000000000000e-01 -1.75000000000000e-01                      0
+ -1.75000000000000e-01 -1.25000000000000e-01                      0
+ -1.75000000000000e-01 -7.50000000000000e-02                      0
+ -1.75000000000000e-01 -2.50000000000000e-02                      0
+ -1.75000000000000e-01  2.50000000000000e-02                      0
+ -1.75000000000000e-01  7.50000000000001e-02                      0
+ -1.75000000000000e-01  1.25000000000000e-01                      0
+ -1.75000000000000e-01  1.75000000000000e-01                      0
+ -1.75000000000000e-01  2.25000000000000e-01                      0
+ -1.75000000000000e-01  2.75000000000000e-01                      0
+ -1.75000000000000e-01  3.25000000000000e-01                      0
+ -1.75000000000000e-01  3.75000000000000e-01                      0
+ -1.75000000000000e-01  4.25000000000000e-01                      0
+ -1.75000000000000e-01  4.75000000000000e-01                      0
+ -1.75000000000000e-01  5.25000000000000e-01                      0
+ -1.75000000000000e-01  5.75000000000000e-01                      0
+ -1.75000000000000e-01  6.25000000000000e-01                      0
+ -1.75000000000000e-01  6.75000000000000e-01                      0
+ -1.75000000000000e-01  7.25000000000000e-01                      0
+ -1.75000000000000e-01  7.75000000000000e-01                      0
+ -1.75000000000000e-01  8.25000000000000e-01                      0
+ -1.75000000000000e-01  8.75000000000000e-01                      0
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diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.grad b/namd/tests/library/018_pathCV/AutoDiff/test.grad
new file mode 100644
index 000000000..fdb033b16
--- /dev/null
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.grad
@@ -0,0 +1,1151 @@
+# 2
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diff --git a/namd/tests/library/018_pathCV/AutoDiff/test.pmf b/namd/tests/library/018_pathCV/AutoDiff/test.pmf
new file mode 100644
index 000000000..e0dbf6429
--- /dev/null
+++ b/namd/tests/library/018_pathCV/AutoDiff/test.pmf
@@ -0,0 +1,1221 @@
+# 2
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From 69a0e829b7aae1293fd5d2fc7540d1cebc414098 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Tue, 2 Dec 2025 14:58:13 +0100
Subject: [PATCH 042/160] fix: test for empty count grid before integrating

---
 src/colvargrid_integrate.cpp | 10 +++++++---
 src/colvargrid_integrate.h   |  2 ++
 2 files changed, 9 insertions(+), 3 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 18e3bb671..d6034c22e 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -972,9 +972,13 @@ void colvargrid_integrate::prepare_calculations()
       }
     }
 
-    upper_threshold_count =
-        sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
-    lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
+    if (sorted_counts.size()) {
+      lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
+      upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
+    } else {
+      lower_threshold_count = 1;
+      upper_threshold_count = 1;
+    }
     sorted_counts.clear();
     regularized_weights.resize(gradients->nt);
     for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 36442ccc4..8962ff040 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -207,6 +207,8 @@ class colvargrid_integrate : public colvar_grid_scalar {
     divergence.resize(computation_nt);
 
     if (weighted) {
+      if (!samples) cvm::error("Error: Trying to perform weighted Poisson integration without a samples grid.", COLVARS_BUG_ERROR);
+
       div_border_supplement.resize(computation_nt);
       prepare_divergence_stencils();
       prepare_laplacian_stencils();

From a297e9455a2ebe9cb0a4ff3326e128a6603e5c18 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Tue, 2 Dec 2025 16:00:50 +0100
Subject: [PATCH 043/160] test: reduce grid size in ext abf2d test

---
 tests/abf2d_euler.in                                           | 3 +++
 tests/abf2d_euler_weighted.in                                  | 3 +++
 tests/input_files/eulerangles_ext_abf2d_euler/test.in          | 3 +++
 tests/input_files/eulerangles_ext_abf2d_euler_weighted/test.in | 3 +++
 4 files changed, 12 insertions(+)

diff --git a/tests/abf2d_euler.in b/tests/abf2d_euler.in
index e2f689818..80048ddf3 100644
--- a/tests/abf2d_euler.in
+++ b/tests/abf2d_euler.in
@@ -1,3 +1,6 @@
 abf {
     colvars        eulerPhi eulerTheta
+    grid {
+        widths 5 5
+    }
 }
diff --git a/tests/abf2d_euler_weighted.in b/tests/abf2d_euler_weighted.in
index 33c569ba8..7601b9adf 100644
--- a/tests/abf2d_euler_weighted.in
+++ b/tests/abf2d_euler_weighted.in
@@ -1,4 +1,7 @@
 abf {
     colvars        eulerPhi eulerTheta
     integrateWeighted yes
+    grid {
+        widths 5 5
+    }
 }
diff --git a/tests/input_files/eulerangles_ext_abf2d_euler/test.in b/tests/input_files/eulerangles_ext_abf2d_euler/test.in
index e0bec0baa..20b935ff4 100644
--- a/tests/input_files/eulerangles_ext_abf2d_euler/test.in
+++ b/tests/input_files/eulerangles_ext_abf2d_euler/test.in
@@ -61,4 +61,7 @@ colvar {
 
 abf {
     colvars        eulerPhi eulerTheta
+    grid {
+        widths 5 5
+    }
 }
diff --git a/tests/input_files/eulerangles_ext_abf2d_euler_weighted/test.in b/tests/input_files/eulerangles_ext_abf2d_euler_weighted/test.in
index 57eb701f0..250ad8771 100644
--- a/tests/input_files/eulerangles_ext_abf2d_euler_weighted/test.in
+++ b/tests/input_files/eulerangles_ext_abf2d_euler_weighted/test.in
@@ -62,4 +62,7 @@ colvar {
 abf {
     colvars        eulerPhi eulerTheta
     integrateWeighted yes
+    grid {
+        widths 5 5
+    }
 }

From 9e510a626f80041f3a4a97a4ba3700584df20bf5 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 3 Dec 2025 19:04:59 +0100
Subject: [PATCH 044/160] add documentation

---
 doc/colvars-code-refs.bib   |  7 +++++++
 doc/colvars-refman-main.tex | 21 +++++++++++++++++----
 src/colvarmodule_refs.h     | 13 +++++++++++++
 3 files changed, 37 insertions(+), 4 deletions(-)

diff --git a/doc/colvars-code-refs.bib b/doc/colvars-code-refs.bib
index 8e2570f0e..b107fd05d 100644
--- a/doc/colvars-code-refs.bib
+++ b/doc/colvars-code-refs.bib
@@ -242,6 +242,13 @@ @Article{Henin2021
   url     = {https://doi.org/10.1021/acs.jctc.1c00593},
 }
 
+% Poisson equation resolution using discrete difference scheme
+@misc{ChenFDM101,
+  author = {Long Chen},
+  title = {Finite difference methods for Poisson equation},
+  url = {https://www.math.uci.edu/~chenlong/226/FDM.pdf},
+}
+
 % VMD engine
 @article{Humphrey1996,
   title = {{VMD}: visual molecular dynamics},
diff --git a/doc/colvars-refman-main.tex b/doc/colvars-refman-main.tex
index ae482759b..cd04f7146 100644
--- a/doc/colvars-refman-main.tex
+++ b/doc/colvars-refman-main.tex
@@ -5947,19 +5947,19 @@
 {\texttt{yes}}
 {
   This option, active by default when the dimension of the colvar space is 3 or less, enables the calculation of an integrated free energy surface every time ABF output files are written.
-  In dimension 2 or 3, integration is performed by solving a Poisson equation:~\cite{Henin2021}
+  In dimension 2 or 3, by default integration is performed by solving an unweighted Poisson equation:~\cite{Henin2021}
   \begin{equation}
    \nabla^2 A_t = \nabla \cdot G_t
   \end{equation}
-  wehere $G_t$ is the estimated gradient at time $t$, and $A_t$ is corresponding free energy surface.
+  where $G_t$ is the estimated gradient at time $t$, and $A_t$ is corresponding free energy surface.
   The free energy surface is written under the file name \texttt{<outputName>.pmf},
   in a plain text format (see \ref{sec:colvar_multicolumn_grid}) that can be read by most data plotting
   and analysis programs (e.g.{} Gnuplot).
   Periodic boundary conditions are applied to periodic coordinates, and Neumann boundary
   conditions otherwise (imposed free energy gradient at the boundary of the domain).
   The grid used for free energy discretization is extended by one point along
-  non-periodic coordinates, but not along periodic coordinates. See ref.~\cite{Henin2021}
-  for details.
+  non-periodic coordinates, but not along periodic coordinates. See ref.~\cite{Henin2021}, ~\cite{ChenFDM101}
+  for implementation details.
 }
 
 \item \keydef{integrateTol}{\texttt{abf}}{%
@@ -5981,6 +5981,19 @@
   is stopped when the number of iterations reaches \texttt{integrateMaxIterations},
   unless the RMS error has reached \texttt{integrateTol} before.
 }
+\item \keydef{integrateWeighted}{\texttt{abf}}{%
+  Use weighted method to integrate free energy surface from ABF gradients}
+{boolean}
+{\texttt{no}}{
+  This option is disabled by default. If activated, the calculation of the free energy will be performed using weighted
+  integration. This means solving the following weighted Poisson equation:
+    \begin{equation}
+      \nabla\cdot \theta \nabla A_t = \nabla \cdot G_t.
+    \end{equation}
+  With $\theta$, the weights, corresponding to how much an area has been visited during the simulation. Doing so, the
+  most visited cells which corresponds to the cells where the gradient is the best known have more importance in the
+  free energy calculation.
+  }
 \end{itemize}
 
 
diff --git a/src/colvarmodule_refs.h b/src/colvarmodule_refs.h
index 031756750..9691f741b 100644
--- a/src/colvarmodule_refs.h
+++ b/src/colvarmodule_refs.h
@@ -228,6 +228,16 @@
     "  url     = {https://doi.org/10.1021/acs.jctc.1c00593},\n"
     "}\n";
 
+  paper_count_[std::string("ChenFDM101")] = 0;
+  paper_url_[std::string("ChenFDM101")] = "https://www.math.uci.edu/~chenlong/226/FDM.pdf";
+  paper_bibtex_[std::string("ChenFDM101")] =
+    "\n"
+    "@misc{ChenFDM101,\n"
+    "  author = {Long Chen},\n"
+    "  title = {Finite difference methods for Poisson equation},\n"
+    "  url = {https://www.math.uci.edu/~chenlong/226/FDM.pdf},\n"
+    "}\n";
+
   paper_count_[std::string("Humphrey1996")] = 0;
   paper_url_[std::string("Humphrey1996")] = "https://doi.org/10.1016/0263-7855(96)00018-5";
   paper_bibtex_[std::string("Humphrey1996")] =
@@ -628,6 +638,9 @@
   feature_count_[std::string("Poisson integration of 2D/3D free energy surfaces")] = 0;
   feature_paper_map_[std::string("Poisson integration of 2D/3D free energy surfaces")] = "Henin2021";
 
+  feature_count_[std::string("Poisson equation resolution using discrete difference scheme")] = 0;
+  feature_paper_map_[std::string("Poisson equation resolution using discrete difference scheme")] = "ChenFDM101";
+
   feature_count_[std::string("VMD engine")] = 0;
   feature_paper_map_[std::string("VMD engine")] = "Humphrey1996";
 

From c016bccf7b3bc26dbbd19f9ddaa041f7f9dbd7f8 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 3 Dec 2025 19:05:43 +0100
Subject: [PATCH 045/160] add missing argument

---
 src/colvarbias_abf.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 662da248f..bd63366bd 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -230,7 +230,7 @@ int colvarbias_abf::init(std::string const &conf)
     pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted));
     if (b_CZAR_estimator) {
       // Possible extension: weighted integration for CZAR surface
-      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients));
+      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients, integrate_weighted));
     }
     if (shared_on) {
       local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted));
@@ -680,7 +680,7 @@ int colvarbias_abf::replica_share_CZAR() {
       // overriding CZAR grids that are equal to local ones by default
       global_z_samples.reset(new colvar_grid_count(colvars, samples));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullptr, samples));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
       global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
     }
 

From 0e0588c6e640fdb40113d25076a9debac699263b Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 3 Dec 2025 19:06:24 +0100
Subject: [PATCH 046/160] allow sample grid to be added later

---
 src/colvargrid_integrate.cpp | 23 +++++++++++++----------
 src/colvargrid_integrate.h   |  2 --
 2 files changed, 13 insertions(+), 12 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index d6034c22e..8874764ef 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -84,6 +84,8 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
     divergence.clear();
     divergence.resize(computation_nt);
     if (weighted || nd > 3) {
+      if (weighted && !samples)
+        cvm::error("Error: Trying to perform weighted Poisson integration without a samples grid.", COLVARS_BUG_ERROR);
       prepare_calculations();
       // extrapolate_data(); // Potential enhancement, needs testing
       set_weighted_div();
@@ -153,29 +155,30 @@ void colvargrid_integrate::update_div_neighbors(const std::vector<int> &ix0)
 {
   std::vector<int> ix(ix0);
   int i, j, k;
-
+  bool edge;
   // If not periodic, expanded grid ensures that upper neighbors of ix0 are valid grid points
   if (nd == 1) {
     return;
   } else if (nd == 2) {
-    update_div_local(ix);
+    edge = computation_grid->wrap_detect_edge(ix);
+    if (!edge) update_div_local(ix);
     ix[0]++;
-    wrap(ix);
-    update_div_local(ix);
+    edge = computation_grid->wrap_detect_edge(ix);
+    if (!edge) update_div_local(ix);
     ix[1]++;
-    wrap(ix);
-    update_div_local(ix);
+    edge = computation_grid->wrap_detect_edge(ix);
+    if (!edge) update_div_local(ix);
     ix[0]--;
-    wrap(ix);
-    update_div_local(ix);
+    edge = computation_grid->wrap_detect_edge(ix);
+    if (!edge) update_div_local(ix);
   } else if (nd == 3) {
     for (i = 0; i < 2; i++) {
       ix[1] = ix0[1];
       for (j = 0; j < 2; j++) {
         ix[2] = ix0[2];
         for (k = 0; k < 2; k++) {
-          wrap(ix);
-          update_div_local(ix);
+          edge = computation_grid->wrap_detect_edge(ix);
+          if (!edge) update_div_local(ix);
           ix[2]++;
         }
         ix[1]++;
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 8962ff040..36442ccc4 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -207,8 +207,6 @@ class colvargrid_integrate : public colvar_grid_scalar {
     divergence.resize(computation_nt);
 
     if (weighted) {
-      if (!samples) cvm::error("Error: Trying to perform weighted Poisson integration without a samples grid.", COLVARS_BUG_ERROR);
-
       div_border_supplement.resize(computation_nt);
       prepare_divergence_stencils();
       prepare_laplacian_stencils();

From cc86fcc50a4c7be25581baf5976b133ae6b3f2c8 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 3 Dec 2025 22:00:43 +0100
Subject: [PATCH 047/160] add 2D eABF with weighted integration test

---
 .../AutoDiff/test.colvars.out                 |   315 +
 .../AutoDiff/test.colvars.traj                |    12 +
 .../AutoDiff/test.count                       |  2667 +
 .../AutoDiff/test.grad                        | 65163 ++++++++++++++++
 .../AutoDiff/test.restart.colvars.out         |     0
 .../namd-version.txt                          |     1 +
 .../test.in                                   |    65 +
 7 files changed, 68223 insertions(+)
 create mode 100644 namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.out
 create mode 100644 namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.traj
 create mode 100644 namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.count
 create mode 100644 namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.grad
 create mode 100644 namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.restart.colvars.out
 create mode 100644 namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/namd-version.txt
 create mode 100644 namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/test.in

diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.out b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..222098c24
--- /dev/null
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.out
@@ -0,0 +1,315 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars: The final output state file will be "test.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "eulerTheta"
+colvars:     Initializing a new "eulerTheta" component.
+colvars:     Warning: cannot cite unknown feature "eulerTheta colvar component (derived from orientationAngle)"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "rmsd_atoms_refpos.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Warning: beginning from 2019-11-26 the XYZ file reader assumes Angstrom units.
+colvars:     Centering the reference coordinates on the origin by subtracting the center of geometry at ( -0.9999 , -2 , -3 ); it is assumed that each atom is the closest periodic image to the center of geometry.
+colvars:     # closestToQuaternion = ( 1 , 0 , 0 , 0 ) [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = 0 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "eulerTheta".
+colvars:   # extendedTemp = 500
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 99.3595 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 100672 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "eulerPhi"
+colvars:     Initializing a new "eulerPhi" component.
+colvars:     Warning: cannot cite unknown feature "eulerPhi colvar component (derived from orientationAngle)"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "rmsd_atoms_refpos.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Centering the reference coordinates on the origin by subtracting the center of geometry at ( -0.9999 , -2 , -3 ); it is assumed that each atom is the closest periodic image to the center of geometry.
+colvars:     # closestToQuaternion = ( 1 , 0 , 0 , 0 ) [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "eulerPhi".
+colvars:   # extendedTemp = 500
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 99.3595 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 100672 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "eulerPsi"
+colvars:     Initializing a new "eulerPsi" component.
+colvars:     Warning: cannot cite unknown feature "eulerPsi colvar component (derived from orientationAngle)"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "rmsd_atoms_refpos.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Centering the reference coordinates on the origin by subtracting the center of geometry at ( -0.9999 , -2 , -3 ); it is assumed that each atom is the closest periodic image to the center of geometry.
+colvars:     # closestToQuaternion = ( 1 , 0 , 0 , 0 ) [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "eulerPsi".
+colvars:   # extendedTemp = 500
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 99.3595 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 100672 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { eulerPhi, eulerTheta }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
+colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 200 [default]
+colvars:   # minSamples = 100 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 0 [default]
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # lowerBoundary = { -180, 0 } [default]
+colvars:   # upperBoundary = { 180, 180 } [default]
+colvars:   # width = { 5, 5 } [default]
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   360 computation : 360
+colvars:   Will perform weighted Poisson integrator using 1 threads.
+colvars:   72 computation : 72
+colvars:   Will perform weighted Poisson integrator using 1 threads.
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (10 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - orientation colvar component:
+colvars: - orientationAngle colvar component (derived from orientation):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: Updating NAMD interface:
+colvars: updating atomic data (10 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 0 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 1
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "eulerTheta":0/0. 10 atoms: total mass = 120.11, total charge = 0.53.
+colvars: Re-initialized atom group for variable "eulerPhi":0/0. 10 atoms: total mass = 120.11, total charge = 0.53.
+colvars: Re-initialized atom group for variable "eulerPsi":0/0. 10 atoms: total mass = 120.11, total charge = 0.53.
+colvars: The restart output state file will be "test.tmp.colvars.state".
+colvars:   Initializing extended coordinate to colvar value.
+colvars:   Initializing extended coordinate to colvar value.
+colvars:   Initializing extended coordinate to colvar value.
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars:   Error: Trying to perform weighted Poisson integration without a samples grid.
diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.traj b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..ff1cc6c07
--- /dev/null
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.traj
@@ -0,0 +1,12 @@
+# step         eulerTheta            r_eulerTheta          fa_eulerTheta          eulerPhi              r_eulerPhi            fa_eulerPhi            eulerPsi              r_eulerPsi            fa_eulerPsi           
+           0    1.12335897633009e+00  1.12335897633009e+00  0.00000000000000e+00  -9.19929987926339e+00 -9.19929987926339e+00  0.00000000000000e+00  -5.23950348243898e+00 -5.23950348243898e+00  0.00000000000000e+00 
+           1    1.10365483714089e+00  1.12335897633009e+00  0.00000000000000e+00  -9.22638716899296e+00 -9.19929987926339e+00  0.00000000000000e+00  -5.25142502100426e+00 -5.23950348243898e+00  0.00000000000000e+00 
+           2    1.08541257233377e+00  1.12333952912420e+00  0.00000000000000e+00  -9.25543799060168e+00 -9.19932661334679e+00  0.00000000000000e+00  -5.25809779241642e+00 -5.23951524852593e+00  0.00000000000000e+00 
+           3    1.06874581230778e+00  1.12328264951235e+00  0.00000000000000e+00  -9.28100156986469e+00 -9.19940872713977e+00  0.00000000000000e+00  -5.25983098278122e+00 -5.23954535484857e+00  0.00000000000000e+00 
+           4    1.05361877399494e+00  1.12317194419965e+00  0.00000000000000e+00  -9.29831307366882e+00 -9.19957136984072e+00  0.00000000000000e+00  -5.25729442093739e+00 -5.23959548228349e+00  0.00000000000000e+00 
+           5    1.03998534511421e+00  1.12299259265947e+00  0.00000000000000e+00  -9.30438490986531e+00 -9.19983146669714e+00  0.00000000000000e+00  -5.25123661895075e+00 -5.23966307787069e+00  0.00000000000000e+00 
+           6    1.02789995534802e+00  1.12273131624972e+00  0.00000000000000e+00  -9.29866426628991e+00 -9.20019475366584e+00  0.00000000000000e+00  -5.24229412771707e+00 -5.23974209608509e+00  0.00000000000000e+00 
+           7    1.01757152081301e+00  1.12237644503828e+00  0.00000000000000e+00  -9.28311311789817e+00 -9.20065522614805e+00  0.00000000000000e+00  -5.23094199161944e+00 -5.23982363305375e+00  0.00000000000000e+00 
+           8    1.00935179765258e+00  1.12191813551270e+00  0.00000000000000e+00  -9.26170679855876e+00 -9.20119708130740e+00  0.00000000000000e+00  -5.21758968178961e+00 -5.23989640419368e+00  0.00000000000000e+00 
+           9    1.00367014729707e+00  1.12134872746477e+00  0.00000000000000e+00  -9.23948318478041e+00 -9.20179865716392e+00  0.00000000000000e+00  -5.20277983095636e+00 -5.23994715948104e+00  0.00000000000000e+00 
+          10    1.00094020997943e+00  1.12066317531356e+00  0.00000000000000e+00  -9.22137635877245e+00 -9.20243742615840e+00  0.00000000000000e+00  -5.18741139259735e+00 -5.23996123208548e+00  0.00000000000000e+00 
diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.count b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.count
new file mode 100644
index 000000000..b115c3915
--- /dev/null
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.count
@@ -0,0 +1,2667 @@
+# 2
+# -1.80000000000000e+02  5.00000000000000e+00         72  1
+#  0.00000000000000e+00  5.00000000000000e+00         36  0
+
+ -1.77500000000000e+02  2.50000000000000e+00                      0
+ -1.77500000000000e+02  7.50000000000000e+00                      0
+ -1.77500000000000e+02  1.25000000000000e+01                      0
+ -1.77500000000000e+02  1.75000000000000e+01                      0
+ -1.77500000000000e+02  2.25000000000000e+01                      0
+ -1.77500000000000e+02  2.75000000000000e+01                      0
+ -1.77500000000000e+02  3.25000000000000e+01                      0
+ -1.77500000000000e+02  3.75000000000000e+01                      0
+ -1.77500000000000e+02  4.25000000000000e+01                      0
+ -1.77500000000000e+02  4.75000000000000e+01                      0
+ -1.77500000000000e+02  5.25000000000000e+01                      0
+ -1.77500000000000e+02  5.75000000000000e+01                      0
+ -1.77500000000000e+02  6.25000000000000e+01                      0
+ -1.77500000000000e+02  6.75000000000000e+01                      0
+ -1.77500000000000e+02  7.25000000000000e+01                      0
+ -1.77500000000000e+02  7.75000000000000e+01                      0
+ -1.77500000000000e+02  8.25000000000000e+01                      0
+ -1.77500000000000e+02  8.75000000000000e+01                      0
+ -1.77500000000000e+02  9.25000000000000e+01                      0
+ -1.77500000000000e+02  9.75000000000000e+01                      0
+ -1.77500000000000e+02  1.02500000000000e+02                      0
+ -1.77500000000000e+02  1.07500000000000e+02                      0
+ -1.77500000000000e+02  1.12500000000000e+02                      0
+ -1.77500000000000e+02  1.17500000000000e+02                      0
+ -1.77500000000000e+02  1.22500000000000e+02                      0
+ -1.77500000000000e+02  1.27500000000000e+02                      0
+ -1.77500000000000e+02  1.32500000000000e+02                      0
+ -1.77500000000000e+02  1.37500000000000e+02                      0
+ -1.77500000000000e+02  1.42500000000000e+02                      0
+ -1.77500000000000e+02  1.47500000000000e+02                      0
+ -1.77500000000000e+02  1.52500000000000e+02                      0
+ -1.77500000000000e+02  1.57500000000000e+02                      0
+ -1.77500000000000e+02  1.62500000000000e+02                      0
+ -1.77500000000000e+02  1.67500000000000e+02                      0
+ -1.77500000000000e+02  1.72500000000000e+02                      0
+ -1.77500000000000e+02  1.77500000000000e+02                      0
+
+ -1.72500000000000e+02  2.50000000000000e+00                      0
+ -1.72500000000000e+02  7.50000000000000e+00                      0
+ -1.72500000000000e+02  1.25000000000000e+01                      0
+ -1.72500000000000e+02  1.75000000000000e+01                      0
+ -1.72500000000000e+02  2.25000000000000e+01                      0
+ -1.72500000000000e+02  2.75000000000000e+01                      0
+ -1.72500000000000e+02  3.25000000000000e+01                      0
+ -1.72500000000000e+02  3.75000000000000e+01                      0
+ -1.72500000000000e+02  4.25000000000000e+01                      0
+ -1.72500000000000e+02  4.75000000000000e+01                      0
+ -1.72500000000000e+02  5.25000000000000e+01                      0
+ -1.72500000000000e+02  5.75000000000000e+01                      0
+ -1.72500000000000e+02  6.25000000000000e+01                      0
+ -1.72500000000000e+02  6.75000000000000e+01                      0
+ -1.72500000000000e+02  7.25000000000000e+01                      0
+ -1.72500000000000e+02  7.75000000000000e+01                      0
+ -1.72500000000000e+02  8.25000000000000e+01                      0
+ -1.72500000000000e+02  8.75000000000000e+01                      0
+ -1.72500000000000e+02  9.25000000000000e+01                      0
+ -1.72500000000000e+02  9.75000000000000e+01                      0
+ -1.72500000000000e+02  1.02500000000000e+02                      0
+ -1.72500000000000e+02  1.07500000000000e+02                      0
+ -1.72500000000000e+02  1.12500000000000e+02                      0
+ -1.72500000000000e+02  1.17500000000000e+02                      0
+ -1.72500000000000e+02  1.22500000000000e+02                      0
+ -1.72500000000000e+02  1.27500000000000e+02                      0
+ -1.72500000000000e+02  1.32500000000000e+02                      0
+ -1.72500000000000e+02  1.37500000000000e+02                      0
+ -1.72500000000000e+02  1.42500000000000e+02                      0
+ -1.72500000000000e+02  1.47500000000000e+02                      0
+ -1.72500000000000e+02  1.52500000000000e+02                      0
+ -1.72500000000000e+02  1.57500000000000e+02                      0
+ -1.72500000000000e+02  1.62500000000000e+02                      0
+ -1.72500000000000e+02  1.67500000000000e+02                      0
+ -1.72500000000000e+02  1.72500000000000e+02                      0
+ -1.72500000000000e+02  1.77500000000000e+02                      0
+
+ -1.67500000000000e+02  2.50000000000000e+00                      0
+ -1.67500000000000e+02  7.50000000000000e+00                      0
+ -1.67500000000000e+02  1.25000000000000e+01                      0
+ -1.67500000000000e+02  1.75000000000000e+01                      0
+ -1.67500000000000e+02  2.25000000000000e+01                      0
+ -1.67500000000000e+02  2.75000000000000e+01                      0
+ -1.67500000000000e+02  3.25000000000000e+01                      0
+ -1.67500000000000e+02  3.75000000000000e+01                      0
+ -1.67500000000000e+02  4.25000000000000e+01                      0
+ -1.67500000000000e+02  4.75000000000000e+01                      0
+ -1.67500000000000e+02  5.25000000000000e+01                      0
+ -1.67500000000000e+02  5.75000000000000e+01                      0
+ -1.67500000000000e+02  6.25000000000000e+01                      0
+ -1.67500000000000e+02  6.75000000000000e+01                      0
+ -1.67500000000000e+02  7.25000000000000e+01                      0
+ -1.67500000000000e+02  7.75000000000000e+01                      0
+ -1.67500000000000e+02  8.25000000000000e+01                      0
+ -1.67500000000000e+02  8.75000000000000e+01                      0
+ -1.67500000000000e+02  9.25000000000000e+01                      0
+ -1.67500000000000e+02  9.75000000000000e+01                      0
+ -1.67500000000000e+02  1.02500000000000e+02                      0
+ -1.67500000000000e+02  1.07500000000000e+02                      0
+ -1.67500000000000e+02  1.12500000000000e+02                      0
+ -1.67500000000000e+02  1.17500000000000e+02                      0
+ -1.67500000000000e+02  1.22500000000000e+02                      0
+ -1.67500000000000e+02  1.27500000000000e+02                      0
+ -1.67500000000000e+02  1.32500000000000e+02                      0
+ -1.67500000000000e+02  1.37500000000000e+02                      0
+ -1.67500000000000e+02  1.42500000000000e+02                      0
+ -1.67500000000000e+02  1.47500000000000e+02                      0
+ -1.67500000000000e+02  1.52500000000000e+02                      0
+ -1.67500000000000e+02  1.57500000000000e+02                      0
+ -1.67500000000000e+02  1.62500000000000e+02                      0
+ -1.67500000000000e+02  1.67500000000000e+02                      0
+ -1.67500000000000e+02  1.72500000000000e+02                      0
+ -1.67500000000000e+02  1.77500000000000e+02                      0
+
+ -1.62500000000000e+02  2.50000000000000e+00                      0
+ -1.62500000000000e+02  7.50000000000000e+00                      0
+ -1.62500000000000e+02  1.25000000000000e+01                      0
+ -1.62500000000000e+02  1.75000000000000e+01                      0
+ -1.62500000000000e+02  2.25000000000000e+01                      0
+ -1.62500000000000e+02  2.75000000000000e+01                      0
+ -1.62500000000000e+02  3.25000000000000e+01                      0
+ -1.62500000000000e+02  3.75000000000000e+01                      0
+ -1.62500000000000e+02  4.25000000000000e+01                      0
+ -1.62500000000000e+02  4.75000000000000e+01                      0
+ -1.62500000000000e+02  5.25000000000000e+01                      0
+ -1.62500000000000e+02  5.75000000000000e+01                      0
+ -1.62500000000000e+02  6.25000000000000e+01                      0
+ -1.62500000000000e+02  6.75000000000000e+01                      0
+ -1.62500000000000e+02  7.25000000000000e+01                      0
+ -1.62500000000000e+02  7.75000000000000e+01                      0
+ -1.62500000000000e+02  8.25000000000000e+01                      0
+ -1.62500000000000e+02  8.75000000000000e+01                      0
+ -1.62500000000000e+02  9.25000000000000e+01                      0
+ -1.62500000000000e+02  9.75000000000000e+01                      0
+ -1.62500000000000e+02  1.02500000000000e+02                      0
+ -1.62500000000000e+02  1.07500000000000e+02                      0
+ -1.62500000000000e+02  1.12500000000000e+02                      0
+ -1.62500000000000e+02  1.17500000000000e+02                      0
+ -1.62500000000000e+02  1.22500000000000e+02                      0
+ -1.62500000000000e+02  1.27500000000000e+02                      0
+ -1.62500000000000e+02  1.32500000000000e+02                      0
+ -1.62500000000000e+02  1.37500000000000e+02                      0
+ -1.62500000000000e+02  1.42500000000000e+02                      0
+ -1.62500000000000e+02  1.47500000000000e+02                      0
+ -1.62500000000000e+02  1.52500000000000e+02                      0
+ -1.62500000000000e+02  1.57500000000000e+02                      0
+ -1.62500000000000e+02  1.62500000000000e+02                      0
+ -1.62500000000000e+02  1.67500000000000e+02                      0
+ -1.62500000000000e+02  1.72500000000000e+02                      0
+ -1.62500000000000e+02  1.77500000000000e+02                      0
+
+ -1.57500000000000e+02  2.50000000000000e+00                      0
+ -1.57500000000000e+02  7.50000000000000e+00                      0
+ -1.57500000000000e+02  1.25000000000000e+01                      0
+ -1.57500000000000e+02  1.75000000000000e+01                      0
+ -1.57500000000000e+02  2.25000000000000e+01                      0
+ -1.57500000000000e+02  2.75000000000000e+01                      0
+ -1.57500000000000e+02  3.25000000000000e+01                      0
+ -1.57500000000000e+02  3.75000000000000e+01                      0
+ -1.57500000000000e+02  4.25000000000000e+01                      0
+ -1.57500000000000e+02  4.75000000000000e+01                      0
+ -1.57500000000000e+02  5.25000000000000e+01                      0
+ -1.57500000000000e+02  5.75000000000000e+01                      0
+ -1.57500000000000e+02  6.25000000000000e+01                      0
+ -1.57500000000000e+02  6.75000000000000e+01                      0
+ -1.57500000000000e+02  7.25000000000000e+01                      0
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diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.grad b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.grad
new file mode 100644
index 000000000..6710714c6
--- /dev/null
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.grad
@@ -0,0 +1,65163 @@
+# 2
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+  1.79500000000000e+02  1.66500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.67500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.68500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.69500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.70500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.71500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.72500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.73500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.74500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.75500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.76500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.77500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.78500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.79500000000000e+02  1.79500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.restart.colvars.out
new file mode 100644
index 000000000..e69de29bb
diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/namd-version.txt b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/namd-version.txt
new file mode 100644
index 000000000..104efc4f7
--- /dev/null
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/namd-version.txt
@@ -0,0 +1 @@
+Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/test.in b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/test.in
new file mode 100644
index 000000000..31273819d
--- /dev/null
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/test.in
@@ -0,0 +1,65 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+    name eulerTheta
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerTheta {
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPhi
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerPhi {
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPsi
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    outputAppliedForce on
+    eulerPsi {
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+abf {
+    colvars        eulerPhi eulerTheta
+    integrateWeighted yes
+    grid {
+        widths 5 5
+    }
+}

From c17e340d7ec576df94bb6030d98af7276919bb32 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 3 Dec 2025 22:46:21 +0100
Subject: [PATCH 048/160] allow sample grid to be added later

---
 colvartools/poisson_integrator_conv.cpp | 2 +-
 src/colvarbias_abf.cpp                  | 9 ++++-----
 src/colvargrid_integrate.cpp            | 6 +++---
 src/colvargrid_integrate.h              | 7 ++++++-
 4 files changed, 14 insertions(+), 10 deletions(-)

diff --git a/colvartools/poisson_integrator_conv.cpp b/colvartools/poisson_integrator_conv.cpp
index 62fa030c2..9559bc479 100644
--- a/colvartools/poisson_integrator_conv.cpp
+++ b/colvartools/poisson_integrator_conv.cpp
@@ -24,7 +24,7 @@ int main (int argc, char *argv[]) {
   cvm::real tol = 1e-10;
 
   colvargrid_integrate fes(grad_ptr);
-  fes.set_div();
+  fes.set_unweighted_div();
 
   // Load reference
   colvar_grid_scalar ref(gradfile + ".ref");
diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index bd63366bd..5dbe4c5d4 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -268,7 +268,7 @@ int colvarbias_abf::init(std::string const &conf)
   if ( input_prefix.size() > 0 ) {
     read_gradients_samples();
     // Update divergence to account for input data
-    pmf->set_div();
+    pmf->set_unweighted_div();
   }
 
   // if extendedLangrangian is on, then call UI estimator
@@ -648,10 +648,9 @@ int colvarbias_abf::replica_share() {
     cvm::real err;
 
     // Update whole divergence field to account for newly shared gradients
-    pmf->set_div();
     pmf->integrate(integrate_iterations, integrate_tol, err);
     pmf->set_zero_minimum();
-    local_pmf->set_div();
+    local_pmf->set_unweighted_div();
     local_pmf->integrate(integrate_iterations, integrate_tol, err);
     local_pmf->set_zero_minimum();
     cvm::log("RMSD btw. local and global ABF FES: " + cvm::to_str(pmf->grid_rmsd(*local_pmf)));
@@ -845,7 +844,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (b_integrate) {
       // Do numerical integration (to high precision) and output a PMF
       cvm::real err;
-      czar_pmf_out->set_div();
+      czar_pmf_out->set_unweighted_div();
       czar_pmf_out->integrate(integrate_iterations, integrate_tol, err);
       czar_pmf_out->set_zero_minimum();
       write_grid_to_file<colvar_grid_scalar>(czar_pmf_out, prefix + ".czar.pmf", close);
@@ -991,7 +990,7 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
   }
   if (b_integrate) {
     // Update divergence to account for restart data
-    pmf->set_div();
+    pmf->set_unweighted_div();
   }
 
   if (shared_on) {
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 8874764ef..b9612a096 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -84,7 +84,7 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
     divergence.clear();
     divergence.resize(computation_nt);
     if (weighted || nd > 3) {
-      if (weighted && !samples)
+      if (weighted && !gradients->samples)
         cvm::error("Error: Trying to perform weighted Poisson integration without a samples grid.", COLVARS_BUG_ERROR);
       prepare_calculations();
       // extrapolate_data(); // Potential enhancement, needs testing
@@ -102,7 +102,7 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
       }
       div_border_supplement.clear();
     } else {
-      set_div();
+      set_unweighted_div();
     }
 
     cvm::real average = 0;
@@ -133,7 +133,7 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
 }
 
 
-void colvargrid_integrate::set_div()
+void colvargrid_integrate::set_unweighted_div()
 {
   if (nd == 1)
     return;
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 36442ccc4..02f1d3f3e 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -2,6 +2,7 @@
 #define COLVARGRID_INTEGRATE_H
 
 #include <iostream>
+#include <utility>
 
 #include "colvargrid.h"
 
@@ -41,10 +42,14 @@ class colvargrid_integrate : public colvar_grid_scalar {
 
   /// \brief Set matrix containing divergence and boundary conditions
   /// based on complete gradient grid
-  void set_div();
+  void set_unweighted_div();
 
   void set_weighted_div();
 
+  void set_div(){
+    if (weighted) set_weighted_div();
+    else set_unweighted_div();
+  };
 
   /// \brief Add constant to potential so that its minimum value is zero
   /// Useful e.g. for output

From 8a093e42640766fcb9a69b8f1cb4f3727f9f0117 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 3 Dec 2025 23:41:33 +0100
Subject: [PATCH 049/160] format code

---
 src/colvarbias_abf.cpp     | 10 +++++-----
 src/colvargrid_integrate.h |  1 -
 2 files changed, 5 insertions(+), 6 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 5dbe4c5d4..283c33912 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -268,7 +268,7 @@ int colvarbias_abf::init(std::string const &conf)
   if ( input_prefix.size() > 0 ) {
     read_gradients_samples();
     // Update divergence to account for input data
-    pmf->set_unweighted_div();
+    pmf->set_div();
   }
 
   // if extendedLangrangian is on, then call UI estimator
@@ -650,7 +650,6 @@ int colvarbias_abf::replica_share() {
     // Update whole divergence field to account for newly shared gradients
     pmf->integrate(integrate_iterations, integrate_tol, err);
     pmf->set_zero_minimum();
-    local_pmf->set_unweighted_div();
     local_pmf->integrate(integrate_iterations, integrate_tol, err);
     local_pmf->set_zero_minimum();
     cvm::log("RMSD btw. local and global ABF FES: " + cvm::to_str(pmf->grid_rmsd(*local_pmf)));
@@ -679,7 +678,7 @@ int colvarbias_abf::replica_share_CZAR() {
       // overriding CZAR grids that are equal to local ones by default
       global_z_samples.reset(new colvar_grid_count(colvars, samples));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullptr, samples));
       global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
     }
 
@@ -825,6 +824,8 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (b_czar_window_file) {
       write_grid_to_file<colvar_grid_gradient>(z_gradients_out, prefix + ".zgrad", close);
     }
+    cvm::log("gradients : " + cvm::to_str(czar_gradients_out->nx) + " multiplicity : " + cvm::to_str(czar_gradients_out->multiplicity()));
+    cvm::log("samples : " + cvm::to_str(z_samples_out->nx) + " multiplicity : " + cvm::to_str(z_samples_out->multiplicity()));
 
     // Update the CZAR estimator of gradients, except at step 0
     // in which case we preserve any existing data (e.g. read via inputPrefix, used to join strata in stratified eABF)
@@ -844,7 +845,6 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (b_integrate) {
       // Do numerical integration (to high precision) and output a PMF
       cvm::real err;
-      czar_pmf_out->set_unweighted_div();
       czar_pmf_out->integrate(integrate_iterations, integrate_tol, err);
       czar_pmf_out->set_zero_minimum();
       write_grid_to_file<colvar_grid_scalar>(czar_pmf_out, prefix + ".czar.pmf", close);
@@ -990,7 +990,7 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
   }
   if (b_integrate) {
     // Update divergence to account for restart data
-    pmf->set_unweighted_div();
+    pmf->set_div();
   }
 
   if (shared_on) {
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 02f1d3f3e..a22e442ef 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -2,7 +2,6 @@
 #define COLVARGRID_INTEGRATE_H
 
 #include <iostream>
-#include <utility>
 
 #include "colvargrid.h"
 

From 999d2af4caae89f9ec4090f6493c30f7302ae6aa Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 3 Dec 2025 23:43:41 +0100
Subject: [PATCH 050/160] check if this passes the test

---
 src/colvarbias_abf.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 283c33912..6899455e1 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -230,7 +230,7 @@ int colvarbias_abf::init(std::string const &conf)
     pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted));
     if (b_CZAR_estimator) {
       // Possible extension: weighted integration for CZAR surface
-      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients, integrate_weighted));
+      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients));
     }
     if (shared_on) {
       local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted));

From 97966c6b429ffb7fdc568363c51c367c95b27ab5 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 4 Dec 2025 00:16:02 +0100
Subject: [PATCH 051/160] delete unused import

---
 src/colvargrid_integrate.h | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index a22e442ef..02f1d3f3e 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -2,6 +2,7 @@
 #define COLVARGRID_INTEGRATE_H
 
 #include <iostream>
+#include <utility>
 
 #include "colvargrid.h"
 

From e9e1eb9297e75fa7e716736f724dbc92e9871bc1 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 4 Dec 2025 00:16:31 +0100
Subject: [PATCH 052/160] error catching to handle 1D cases

---
 src/colvarbias_abf.cpp | 36 +++++++++++-------------------------
 1 file changed, 11 insertions(+), 25 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 6899455e1..9dce8e04c 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -208,7 +208,7 @@ int colvarbias_abf::init(std::string const &conf)
     z_samples->request_actual_value();
     z_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
     z_gradients->request_actual_value();
-    czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples, samples));
+    czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
   }
 
   get_keyval(conf, "integrate", b_integrate, num_variables() <= 3); // Integrate for output if d<=3
@@ -229,7 +229,6 @@ int colvarbias_abf::init(std::string const &conf)
 
     pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted));
     if (b_CZAR_estimator) {
-      // Possible extension: weighted integration for CZAR surface
       czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients));
     }
     if (shared_on) {
@@ -242,7 +241,7 @@ int colvarbias_abf::init(std::string const &conf)
     // Allocate grids for collected global data, on replica 0 only
     global_z_samples.reset(new colvar_grid_count(colvars, samples));
     global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
-    global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullptr, samples));
+    global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples, samples));
     global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
   } else {
     // otherwise they are just aliases for the local CZAR grids
@@ -678,7 +677,7 @@ int colvarbias_abf::replica_share_CZAR() {
       // overriding CZAR grids that are equal to local ones by default
       global_z_samples.reset(new colvar_grid_count(colvars, samples));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullptr, samples));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples, samples));
       global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
     }
 
@@ -827,6 +826,11 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     cvm::log("gradients : " + cvm::to_str(czar_gradients_out->nx) + " multiplicity : " + cvm::to_str(czar_gradients_out->multiplicity()));
     cvm::log("samples : " + cvm::to_str(z_samples_out->nx) + " multiplicity : " + cvm::to_str(z_samples_out->multiplicity()));
 
+    if (czar_gradients_out->nx[0] != z_samples_out->nx[0] || (czar_gradients_out->nd != 1 && (czar_gradients_out->nx[1] != z_samples_out->nx[1]))) {
+      cvm::log("gradients : " + cvm::to_str(czar_gradients_out->nx) + " multiplicity : " + cvm::to_str(czar_gradients_out->multiplicity()));
+      cvm::log("samples : " + cvm::to_str(z_samples_out->nx) + " multiplicity : " + cvm::to_str(z_samples_out->multiplicity()));
+      cvm::error("How is it possible ?", COLVARS_ERROR | COLVARS_BUG_ERROR);
+    }
     // Update the CZAR estimator of gradients, except at step 0
     // in which case we preserve any existing data (e.g. read via inputPrefix, used to join strata in stratified eABF)
     if (cvm::step_relative() > 0) {
@@ -882,16 +886,7 @@ int colvarbias_abf::colvarbias_abf::local_sample_count(int radius) {
 int colvarbias_abf::read_gradients_samples()
 {
   int err = COLVARS_OK;
-  // Reading the CZAR gradients is necessary for joining strata in stratified eABF
-  std::unique_ptr<colvar_grid_gradient> czar_gradients_in;
-
-  if (b_CZAR_estimator) {
-    // CZAR gradients are usually computed as needed from z-gradients and z_samples
-    // Therefore the czar_gradients grid is not linked to a sampling grid
-    // Here we define a temporary czar_gradients grid linked to z_samples,
-    // to correctly average input gradients if overlapping
-    czar_gradients_in.reset(new colvar_grid_gradient(colvars, z_samples));
-  }
+  cvm::log("we read the gradients files at one point");
 
   for ( size_t i = 0; i < input_prefix.size(); i++ ) {
     std::string prefix = input_prefix[i];
@@ -908,17 +903,8 @@ int colvarbias_abf::read_gradients_samples()
       // Read eABF z-averaged data for CZAR
       err |= z_samples->read_multicol(prefix + ".zcount", "eABF z-histogram file", true);
       err |= z_gradients->read_multicol(prefix + ".zgrad", "eABF z-gradient file", true);
-      err |= czar_gradients_in->read_multicol(prefix + ".czar.grad", "eABF CZAR gradient file", true);
-    }
-  }
-
-  if (b_CZAR_estimator) {
-    // Now copy real CZAR gradients (is the sum for each count) to the final grid
-    for (std::vector<int> ix = czar_gradients->new_index();
-          czar_gradients->index_ok(ix); czar_gradients->incr(ix)) {
-      for (size_t n = 0; n < czar_gradients->multiplicity(); n++) {
-        czar_gradients->set_value(ix, czar_gradients_in->value_output(ix, n), n);
-      }
+      czar_gradients = std::make_shared<colvar_grid_gradient>(colvars, z_samples);
+      err |= czar_gradients->read_multicol(prefix + ".czar.grad", "eABF CZAR gradient file", true);
     }
   }
   return err;

From 3ebdf049d586895edd89ed8547133b063fffdea8 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Tue, 9 Dec 2025 16:13:15 +0100
Subject: [PATCH 053/160] fix: more robust colvargrid_gradient constructor

---
 src/colvarbias_abf.cpp | 2 +-
 src/colvargrid.cpp     | 2 +-
 src/colvargrid.h       | 7 ++++---
 3 files changed, 6 insertions(+), 5 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 9dce8e04c..02deaa6fd 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -677,7 +677,7 @@ int colvarbias_abf::replica_share_CZAR() {
       // overriding CZAR grids that are equal to local ones by default
       global_z_samples.reset(new colvar_grid_count(colvars, samples));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples, samples));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
       global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
     }
 
diff --git a/src/colvargrid.cpp b/src/colvargrid.cpp
index 66d25b9f9..15a70fd3f 100644
--- a/src/colvargrid.cpp
+++ b/src/colvargrid.cpp
@@ -337,7 +337,7 @@ colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars,
                                            std::shared_ptr<colvar_grid_count> samples_in,
                                            std::shared_ptr<const colvar_grid_params> params,
                                            std::string config)
-  : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, params, config), samples(samples_in)
+  : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, params ? params : samples_in, config), samples(samples_in)
 {
   if (samples_in)
     samples_in->has_parent_data = true;
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 17ecbe453..c5eab491d 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -81,8 +81,9 @@ template <class T> class colvar_grid : public colvar_grid_params, public colvarp
     for (size_t i = 0; i < nd; i++) {
       addr += ix[i]*static_cast<size_t>(nxc[i]);
       if (cvm::debug()) {
-        if (ix[i] >= nx[i]) {
-          cvm::error("Error: exceeding bounds in colvar_grid.\n", COLVARS_BUG_ERROR);
+        if (ix[i] >= nx[i] || ix[i] < 0) {
+          cvm::error("Error: index along dimension " + cvm::to_str(i) + " (" + cvm::to_str(ix[i])
+            + ") exceeds bounds in colvar_grid.\n", COLVARS_BUG_ERROR);
           return 0;
         }
       }
@@ -1639,7 +1640,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   /// Constructor from a multicol file
   colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_count> samples_in = nullptr);
 
-  /// Constructor from a vector of colvars and a pointer to the count grid
+  /// Constructor from a vector of colvars and a pointer to the count grid, with extra params
   colvar_grid_gradient(std::vector<colvar *> &colvars,
                        std::shared_ptr<colvar_grid_count> samples_in = nullptr,
                        std::shared_ptr<const colvar_grid_params> params = nullptr,

From 330a15d897670f94dba0bad1989eff3495326fc4 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Tue, 9 Dec 2025 16:36:56 +0100
Subject: [PATCH 054/160] fix:  grid handling in ABF, limit header scope

---
 src/colvarbias_abf.cpp       |  4 +--
 src/colvargrid.h             |  1 -
 src/colvargrid_integrate.cpp | 56 ++++++++++++++++++++++++++++++++++++
 src/colvargrid_integrate.h   | 54 +---------------------------------
 4 files changed, 58 insertions(+), 57 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 02deaa6fd..0424ccbc1 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -837,10 +837,9 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
       for (std::vector<int> iz_bin = czar_gradients_out->new_index();
             czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) {
         unsigned long count = z_samples_out->value_output(iz_bin);
-        czar_gradients_out->samples->set_value(iz_bin, count);
         for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) {
           czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n)
-            - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n)* static_cast<cvm::real>(count), n);
+            - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n) * static_cast<cvm::real>(count), n);
         }
       }
     }
@@ -903,7 +902,6 @@ int colvarbias_abf::read_gradients_samples()
       // Read eABF z-averaged data for CZAR
       err |= z_samples->read_multicol(prefix + ".zcount", "eABF z-histogram file", true);
       err |= z_gradients->read_multicol(prefix + ".zgrad", "eABF z-gradient file", true);
-      czar_gradients = std::make_shared<colvar_grid_gradient>(colvars, z_samples);
       err |= czar_gradients->read_multicol(prefix + ".czar.grad", "eABF CZAR gradient file", true);
     }
   }
diff --git a/src/colvargrid.h b/src/colvargrid.h
index c5eab491d..9df1a0683 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -17,7 +17,6 @@
 #include "colvarmodule.h"
 #include "colvarvalue.h"
 #include "colvarparse.h"
-#include "colvarproxy.h"
 
 
 /// \brief Unified base class for grid of values of a function of several collective
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index b9612a096..379881bbc 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1,4 +1,5 @@
 #include "colvargrid_integrate.h"
+#include "colvarproxy.h"
 #include <iomanip>
 #include <iostream>
 
@@ -1258,6 +1259,61 @@ cvm::real colvargrid_integrate::l2norm(const std::vector<cvm::real> &x)
   return sqrt(sum);
 }
 
+
+  int colvargrid_integrate::init_Poisson_computation()
+  {
+    if (nd == 1 && !weighted) {
+      return COLVARS_OK;
+    }
+
+    cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
+    computation_nx.resize(nd);
+    computation_nt = 1;
+    computation_nxc.resize(nd);
+    for (size_t i = 0; i < nd; i++) {
+      if (periodic[i]) {
+        computation_nx[i] = nx[i];
+      } else {
+        computation_nx[i] = nx[i] - 2; // One point less than data size for non-periodic dimensions
+      }
+      computation_nt *= computation_nx[i];
+      computation_nxc[i] = computation_nt;
+    }
+    divergence.resize(computation_nt);
+
+    if (weighted) {
+      div_border_supplement.resize(computation_nt);
+      prepare_divergence_stencils();
+      prepare_laplacian_stencils();
+    }
+    need_to_extrapolate_solution = false;
+    for (size_t i = 0; i < nd; i++) {
+      if (!periodic[i])
+        need_to_extrapolate_solution = true;
+    }
+    if (!need_to_extrapolate_solution) {
+      computation_grid = this;
+    } else {
+      computation_grid = new colvar_grid_scalar();
+      computation_grid->periodic = periodic;
+      computation_grid->setup(computation_nx);
+    }
+    cvm::log(cvm::to_str(nx[0]) + " " + "computation : " + cvm::to_str(computation_nx[0]));
+
+#ifdef _OPENMP
+    m_num_threads = cvm::proxy->smp_num_threads();
+#else
+    if (m_num_threads > 1) {
+      return cvm::error("Multi-threading requested in weighted integrator, which is not supported "
+                        "by this build.\n");
+    }
+#endif
+    if (weighted) {
+      cvm::log("Will perform weighted Poisson integrator using " + cvm::to_str(m_num_threads) + " threads.");
+    }
+    return COLVARS_OK;
+  }
+
 // Potential enhancement, needs testing
 // void colvargrid_integrate::extrapolate_data()
 // {
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 02f1d3f3e..2a26833f1 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -190,58 +190,6 @@ class colvargrid_integrate : public colvar_grid_scalar {
 
   /// \brief Initialize grid sizes and OpenMP threads for Poisson integration
   // Must be used after we initialize nx, the dimensions' sizes of the extrapolated solution
-  inline int init_Poisson_computation()
-  {
-    if (nd == 1 && !weighted) {
-      return COLVARS_OK;
-    }
-
-    cvm::main()->cite_feature("Poisson integration of 2D/3D free energy surfaces");
-    computation_nx.resize(nd);
-    computation_nt = 1;
-    computation_nxc.resize(nd);
-    for (size_t i = 0; i < nd; i++) {
-      if (periodic[i]) {
-        computation_nx[i] = nx[i];
-      } else {
-        computation_nx[i] = nx[i] - 2; // One point less than data size for non-periodic dimensions
-      }
-      computation_nt *= computation_nx[i];
-      computation_nxc[i] = computation_nt;
-    }
-    divergence.resize(computation_nt);
-
-    if (weighted) {
-      div_border_supplement.resize(computation_nt);
-      prepare_divergence_stencils();
-      prepare_laplacian_stencils();
-    }
-    need_to_extrapolate_solution = false;
-    for (size_t i = 0; i < nd; i++) {
-      if (!periodic[i])
-        need_to_extrapolate_solution = true;
-    }
-    if (!need_to_extrapolate_solution) {
-      computation_grid = this;
-    } else {
-      computation_grid = new colvar_grid_scalar();
-      computation_grid->periodic = periodic;
-      computation_grid->setup(computation_nx);
-    }
-    cvm::log(cvm::to_str(nx[0]) + " " + "computation : " + cvm::to_str(computation_nx[0]));
-
-#ifdef _OPENMP
-    m_num_threads = cvm::proxy->smp_num_threads();
-#else
-    if (m_num_threads > 1) {
-      return cvm::error("Multi-threading requested in weighted integrator, which is not supported "
-                        "by this build.\n");
-    }
-#endif
-    if (weighted) {
-      cvm::log("Will perform weighted Poisson integrator using " + cvm::to_str(m_num_threads) + " threads.");
-    }
-    return COLVARS_OK;
-  }
+  int init_Poisson_computation();
 };
 #endif

From d698498dc84e64b3361fa89e1b5ffc729d17df6e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Tue, 9 Dec 2025 17:05:09 +0100
Subject: [PATCH 055/160] test: fix output for custom grid metadata in ABF

---
 .../AutoDiff/test.colvars.out                 | 28 ++++++++----
 .../AutoDiff/test.grad                        | 42 +++++++++---------
 .../AutoDiff/test.pmf                         | 38 ++++++++--------
 .../AutoDiff/test.restart.colvars.out         | 28 ++++++++----
 .../AutoDiff/test.restart.grad                | 42 +++++++++---------
 .../AutoDiff/test.restart.pmf                 | 44 +++++++++----------
 .../namd-version.txt                          |  6 +--
 7 files changed, 126 insertions(+), 102 deletions(-)

diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.out b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.out
index d8e4e0e7e..b61cca66c 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.out
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.out
@@ -2,9 +2,9 @@ colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
 colvars:   https://doi.org/10.1080/00268976.2013.813594
 colvars: as well as all other papers listed below for individual features used.
-colvars: This version was built with the C++11 standard or higher.
 colvars: Summary of compile-time features available in this build:
-colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
 colvars:   - Lepton custom functions: available
 colvars:   - Tcl interpreter: available
 colvars: Redefining the Tcl "cv" command to the new script interface.
@@ -43,7 +43,19 @@ colvars:   group9 (4 atoms)
 colvars:   Protein_C-alpha_10 (1 atoms)
 colvars:   group10 (4 atoms)
 colvars:   heavy_atoms (51 atoms)
-colvars: # smp = on [default]
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
 colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
@@ -52,7 +64,7 @@ colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
-colvars:   Initializing a new "distance" component.
+colvars:     Initializing a new "distance" component.
 colvars:     # name = "" [default]
 colvars:     # componentCoeff = 1 [default]
 colvars:     # componentExp = 1 [default]
@@ -113,9 +125,9 @@ colvars:   Initializing a new "abf" instance.
 colvars:   # name = "abf1" [default]
 colvars:   # colvars = { one }
 colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
-colvars:   # timeStepFactor = 1 [default]
 colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
 colvars:   # applyBias = on [default]
 colvars:   # hideJacobian = off [default]
@@ -127,9 +139,9 @@ colvars:   # historyFreq = 0 [default]
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
-colvars:   # lowerBoundaries = { 1 }
-colvars:   # upperBoundaries = { 5 }
-colvars:   # widths = { 0.2 }
+colvars:   # lowerBoundary = { 1 }
+colvars:   # upperBoundary = { 5 }
+colvars:   # width = { 0.2 }
 colvars:   # integrate = on [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.grad b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.grad
index fa882f14e..3988a2e44 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.grad
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.grad
@@ -1,23 +1,23 @@
 # 1
-#  0.00000000000000e+00  5.00000000000000e-01         20  0
+#  1.00000000000000e+00  2.00000000000000e-01         20  0
 
-  2.50000000000000e-01   0.00000000000000e+00
-  7.50000000000000e-01   0.00000000000000e+00
-  1.25000000000000e+00   0.00000000000000e+00
-  1.75000000000000e+00   0.00000000000000e+00
-  2.25000000000000e+00   0.00000000000000e+00
-  2.75000000000000e+00   0.00000000000000e+00
-  3.25000000000000e+00   0.00000000000000e+00
-  3.75000000000000e+00   0.00000000000000e+00
-  4.25000000000000e+00   0.00000000000000e+00
-  4.75000000000000e+00   0.00000000000000e+00
-  5.25000000000000e+00   9.00357232675086e+00
-  5.75000000000000e+00  -2.57951937903295e+00
-  6.25000000000000e+00   0.00000000000000e+00
-  6.75000000000000e+00   0.00000000000000e+00
-  7.25000000000000e+00   0.00000000000000e+00
-  7.75000000000000e+00   0.00000000000000e+00
-  8.25000000000000e+00   0.00000000000000e+00
-  8.75000000000000e+00   0.00000000000000e+00
-  9.25000000000000e+00   0.00000000000000e+00
-  9.75000000000000e+00   0.00000000000000e+00
+  1.10000000000000e+00   0.00000000000000e+00
+  1.30000000000000e+00   0.00000000000000e+00
+  1.50000000000000e+00   0.00000000000000e+00
+  1.70000000000000e+00   0.00000000000000e+00
+  1.90000000000000e+00   0.00000000000000e+00
+  2.10000000000000e+00   0.00000000000000e+00
+  2.30000000000000e+00   0.00000000000000e+00
+  2.50000000000000e+00   0.00000000000000e+00
+  2.70000000000000e+00   0.00000000000000e+00
+  2.90000000000000e+00   0.00000000000000e+00
+  3.10000000000000e+00   9.00357232675086e+00
+  3.30000000000000e+00  -2.57951937903295e+00
+  3.50000000000000e+00   0.00000000000000e+00
+  3.70000000000000e+00   0.00000000000000e+00
+  3.90000000000000e+00   0.00000000000000e+00
+  4.10000000000000e+00   0.00000000000000e+00
+  4.30000000000000e+00   0.00000000000000e+00
+  4.50000000000000e+00   0.00000000000000e+00
+  4.70000000000000e+00   0.00000000000000e+00
+  4.90000000000000e+00   0.00000000000000e+00
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.pmf b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.pmf
index 0304e06b5..269a0c513 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.pmf
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.pmf
@@ -1,24 +1,24 @@
 # 1
-# -2.50000000000000e-01  5.00000000000000e-01         21  0
+#  9.00000000000000e-01  2.00000000000000e-01         21  0
 
-  0.00000000000000e+00   0.00000000000000e+00
-  5.00000000000000e-01   0.00000000000000e+00
   1.00000000000000e+00   0.00000000000000e+00
-  1.50000000000000e+00   0.00000000000000e+00
+  1.20000000000000e+00   0.00000000000000e+00
+  1.40000000000000e+00   0.00000000000000e+00
+  1.60000000000000e+00   0.00000000000000e+00
+  1.80000000000000e+00   0.00000000000000e+00
   2.00000000000000e+00   0.00000000000000e+00
-  2.50000000000000e+00   0.00000000000000e+00
+  2.20000000000000e+00   0.00000000000000e+00
+  2.40000000000000e+00   0.00000000000000e+00
+  2.60000000000000e+00   0.00000000000000e+00
+  2.80000000000000e+00   0.00000000000000e+00
   3.00000000000000e+00   0.00000000000000e+00
-  3.50000000000000e+00   0.00000000000000e+00
-  4.00000000000000e+00   0.00000000000000e+00
-  4.50000000000000e+00   0.00000000000000e+00
-  5.00000000000000e+00   0.00000000000000e+00
-  5.50000000000000e+00   4.50178616337543e+00
-  6.00000000000000e+00   3.21202647385895e+00
-  6.50000000000000e+00   3.21202647385895e+00
-  7.00000000000000e+00   3.21202647385895e+00
-  7.50000000000000e+00   3.21202647385895e+00
-  8.00000000000000e+00   3.21202647385895e+00
-  8.50000000000000e+00   3.21202647385895e+00
-  9.00000000000000e+00   3.21202647385895e+00
-  9.50000000000000e+00   3.21202647385895e+00
-  1.00000000000000e+01   3.21202647385895e+00
+  3.20000000000000e+00   1.80071446535017e+00
+  3.40000000000000e+00   1.28481058954358e+00
+  3.60000000000000e+00   1.28481058954358e+00
+  3.80000000000000e+00   1.28481058954358e+00
+  4.00000000000000e+00   1.28481058954358e+00
+  4.20000000000000e+00   1.28481058954358e+00
+  4.40000000000000e+00   1.28481058954358e+00
+  4.60000000000000e+00   1.28481058954358e+00
+  4.80000000000000e+00   1.28481058954358e+00
+  5.00000000000000e+00   1.28481058954358e+00
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.out
index 8a5ee803a..7d69d1b52 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.out
@@ -2,9 +2,9 @@ colvars: ----------------------------------------------------------------------
 colvars: Please cite Fiorin et al, Mol Phys 2013:
 colvars:   https://doi.org/10.1080/00268976.2013.813594
 colvars: as well as all other papers listed below for individual features used.
-colvars: This version was built with the C++11 standard or higher.
 colvars: Summary of compile-time features available in this build:
-colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
 colvars:   - Lepton custom functions: available
 colvars:   - Tcl interpreter: available
 colvars: Redefining the Tcl "cv" command to the new script interface.
@@ -43,7 +43,19 @@ colvars:   group9 (4 atoms)
 colvars:   Protein_C-alpha_10 (1 atoms)
 colvars:   group10 (4 atoms)
 colvars:   heavy_atoms (51 atoms)
-colvars: # smp = on [default]
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
 colvars: # colvarsTrajFrequency = 1
 colvars: # colvarsRestartFrequency = 10
 colvars: # scriptedColvarForces = off [default]
@@ -52,7 +64,7 @@ colvars: # sourceTclFile = "" [default]
 colvars: ----------------------------------------------------------------------
 colvars:   Initializing a new collective variable.
 colvars:   # name = "one"
-colvars:   Initializing a new "distance" component.
+colvars:     Initializing a new "distance" component.
 colvars:     # name = "" [default]
 colvars:     # componentCoeff = 1 [default]
 colvars:     # componentExp = 1 [default]
@@ -113,9 +125,9 @@ colvars:   Initializing a new "abf" instance.
 colvars:   # name = "abf1" [default]
 colvars:   # colvars = { one }
 colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
 colvars:   # outputEnergy = off [default]
 colvars:   # outputFreq = 10 [default]
-colvars:   # timeStepFactor = 1 [default]
 colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
 colvars:   # applyBias = on [default]
 colvars:   # hideJacobian = off [default]
@@ -127,9 +139,9 @@ colvars:   # historyFreq = 0 [default]
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
-colvars:   # lowerBoundaries = { 1 }
-colvars:   # upperBoundaries = { 5 }
-colvars:   # widths = { 0.2 }
+colvars:   # lowerBoundary = { 1 }
+colvars:   # upperBoundary = { 5 }
+colvars:   # width = { 0.2 }
 colvars:   # integrate = on [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.grad b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.grad
index b598f0091..181a7e4c2 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.grad
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.grad
@@ -1,23 +1,23 @@
 # 1
-#  0.00000000000000e+00  5.00000000000000e-01         20  0
+#  1.00000000000000e+00  2.00000000000000e-01         20  0
 
-  2.50000000000000e-01   0.00000000000000e+00
-  7.50000000000000e-01   0.00000000000000e+00
-  1.25000000000000e+00   0.00000000000000e+00
-  1.75000000000000e+00   0.00000000000000e+00
-  2.25000000000000e+00   0.00000000000000e+00
-  2.75000000000000e+00   0.00000000000000e+00
-  3.25000000000000e+00   0.00000000000000e+00
-  3.75000000000000e+00   0.00000000000000e+00
-  4.25000000000000e+00   0.00000000000000e+00
-  4.75000000000000e+00   0.00000000000000e+00
-  5.25000000000000e+00  -1.85966225976150e+01
-  5.75000000000000e+00  -2.57951937903300e+00
-  6.25000000000000e+00   0.00000000000000e+00
-  6.75000000000000e+00   0.00000000000000e+00
-  7.25000000000000e+00   0.00000000000000e+00
-  7.75000000000000e+00   0.00000000000000e+00
-  8.25000000000000e+00   0.00000000000000e+00
-  8.75000000000000e+00   0.00000000000000e+00
-  9.25000000000000e+00   0.00000000000000e+00
-  9.75000000000000e+00   0.00000000000000e+00
+  1.10000000000000e+00   0.00000000000000e+00
+  1.30000000000000e+00   0.00000000000000e+00
+  1.50000000000000e+00   0.00000000000000e+00
+  1.70000000000000e+00   0.00000000000000e+00
+  1.90000000000000e+00   0.00000000000000e+00
+  2.10000000000000e+00   0.00000000000000e+00
+  2.30000000000000e+00   0.00000000000000e+00
+  2.50000000000000e+00   0.00000000000000e+00
+  2.70000000000000e+00   0.00000000000000e+00
+  2.90000000000000e+00   0.00000000000000e+00
+  3.10000000000000e+00  -1.85966225976150e+01
+  3.30000000000000e+00  -2.57951937903300e+00
+  3.50000000000000e+00   0.00000000000000e+00
+  3.70000000000000e+00   0.00000000000000e+00
+  3.90000000000000e+00   0.00000000000000e+00
+  4.10000000000000e+00   0.00000000000000e+00
+  4.30000000000000e+00   0.00000000000000e+00
+  4.50000000000000e+00   0.00000000000000e+00
+  4.70000000000000e+00   0.00000000000000e+00
+  4.90000000000000e+00   0.00000000000000e+00
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.pmf b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.pmf
index 83a7f8cae..06a95d50f 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.pmf
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.pmf
@@ -1,24 +1,24 @@
 # 1
-# -2.50000000000000e-01  5.00000000000000e-01         21  0
+#  9.00000000000000e-01  2.00000000000000e-01         21  0
 
-  0.00000000000000e+00   1.05880709883240e+01
-  5.00000000000000e-01   1.05880709883240e+01
-  1.00000000000000e+00   1.05880709883240e+01
-  1.50000000000000e+00   1.05880709883240e+01
-  2.00000000000000e+00   1.05880709883240e+01
-  2.50000000000000e+00   1.05880709883240e+01
-  3.00000000000000e+00   1.05880709883240e+01
-  3.50000000000000e+00   1.05880709883240e+01
-  4.00000000000000e+00   1.05880709883240e+01
-  4.50000000000000e+00   1.05880709883240e+01
-  5.00000000000000e+00   1.05880709883240e+01
-  5.50000000000000e+00   1.28975968951650e+00
-  6.00000000000000e+00   0.00000000000000e+00
-  6.50000000000000e+00   0.00000000000000e+00
-  7.00000000000000e+00   0.00000000000000e+00
-  7.50000000000000e+00   0.00000000000000e+00
-  8.00000000000000e+00   0.00000000000000e+00
-  8.50000000000000e+00   0.00000000000000e+00
-  9.00000000000000e+00   0.00000000000000e+00
-  9.50000000000000e+00   0.00000000000000e+00
-  1.00000000000000e+01   0.00000000000000e+00
+  1.00000000000000e+00   4.23522839532960e+00
+  1.20000000000000e+00   4.23522839532960e+00
+  1.40000000000000e+00   4.23522839532960e+00
+  1.60000000000000e+00   4.23522839532960e+00
+  1.80000000000000e+00   4.23522839532960e+00
+  2.00000000000000e+00   4.23522839532960e+00
+  2.20000000000000e+00   4.23522839532960e+00
+  2.40000000000000e+00   4.23522839532960e+00
+  2.60000000000000e+00   4.23522839532960e+00
+  2.80000000000000e+00   4.23522839532960e+00
+  3.00000000000000e+00   4.23522839532960e+00
+  3.20000000000000e+00   5.15903875806600e-01
+  3.40000000000000e+00   0.00000000000000e+00
+  3.60000000000000e+00   0.00000000000000e+00
+  3.80000000000000e+00   0.00000000000000e+00
+  4.00000000000000e+00   0.00000000000000e+00
+  4.20000000000000e+00   0.00000000000000e+00
+  4.40000000000000e+00   0.00000000000000e+00
+  4.60000000000000e+00   0.00000000000000e+00
+  4.80000000000000e+00   0.00000000000000e+00
+  5.00000000000000e+00   0.00000000000000e+00
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/namd-version.txt b/namd/tests/library/000_distance-grid_abf-customgrid/namd-version.txt
index e1d311c69..6cc7a6665 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/namd-version.txt
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 3.1alpha2 for Linux-x86_64-multicore
-colvars: Initializing the collective variables module, version 2024-06-04.
-colvars: Using NAMD interface, version "2023-12-05".
+Info: NAMD 3.1alpha4pre for Linux-x86_64-multicore
+colvars: Initializing the collective variables module, version 2025-11-26.
+colvars: Using NAMD interface, version "2025-11-14".

From 25534240abc1c751cc41f2cdec1c9720315fd97d Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 9 Dec 2025 17:44:05 +0100
Subject: [PATCH 056/160] put back integrate weighted argument

---
 src/colvarbias_abf.cpp | 11 ++++++++---
 1 file changed, 8 insertions(+), 3 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 0424ccbc1..79e379b8d 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -823,9 +823,12 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (b_czar_window_file) {
       write_grid_to_file<colvar_grid_gradient>(z_gradients_out, prefix + ".zgrad", close);
     }
-    cvm::log("gradients : " + cvm::to_str(czar_gradients_out->nx) + " multiplicity : " + cvm::to_str(czar_gradients_out->multiplicity()));
-    cvm::log("samples : " + cvm::to_str(z_samples_out->nx) + " multiplicity : " + cvm::to_str(z_samples_out->multiplicity()));
-
+    cvm::log("DEBUG: gradients : " + cvm::to_str(czar_gradients_out->nx) + " multiplicity : " + cvm::to_str(czar_gradients_out->multiplicity()));
+    cvm::log("DEBUG: samples : " + cvm::to_str(z_samples_out->nx) + " multiplicity : " + cvm::to_str(z_samples_out->multiplicity()));
+    cvm::log("DEBUG: Gradient Data Size: " + cvm::to_str(czar_gradients_out->data.size()));
+    cvm::log("DEBUG: Samples Data Size:  " + cvm::to_str(z_samples_out->data.size()));
+    // Also check multiplicity to ensure we aren't comparing apples to oranges
+    cvm::log("DEBUG: Gradient Multiplicity: " + cvm::to_str(czar_gradients_out->multiplicity()));
     if (czar_gradients_out->nx[0] != z_samples_out->nx[0] || (czar_gradients_out->nd != 1 && (czar_gradients_out->nx[1] != z_samples_out->nx[1]))) {
       cvm::log("gradients : " + cvm::to_str(czar_gradients_out->nx) + " multiplicity : " + cvm::to_str(czar_gradients_out->multiplicity()));
       cvm::log("samples : " + cvm::to_str(z_samples_out->nx) + " multiplicity : " + cvm::to_str(z_samples_out->multiplicity()));
@@ -843,11 +846,13 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
         }
       }
     }
+    // TODO: should we write the accumulated or the average gradients
     write_grid_to_file<colvar_grid_gradient>(czar_gradients_out, prefix + ".czar.grad", close);
 
     if (b_integrate) {
       // Do numerical integration (to high precision) and output a PMF
       cvm::real err;
+      // TODO: but if we don't multiply by count, won't this be wrong as well ?
       czar_pmf_out->integrate(integrate_iterations, integrate_tol, err);
       czar_pmf_out->set_zero_minimum();
       write_grid_to_file<colvar_grid_scalar>(czar_pmf_out, prefix + ".czar.pmf", close);

From 4ffdefe2e00b70f3b0e80009c5a060c24d39ac1b Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 9 Dec 2025 18:05:37 +0100
Subject: [PATCH 057/160] improve test with custom grid of different size to
 the original one

---
 .../AutoDiff/test.colvars.out                              | 2 +-
 .../AutoDiff/test.colvars.state.stripped                   | 6 ++++--
 .../000_distance-grid_abf-customgrid/AutoDiff/test.count   | 7 ++++++-
 .../000_distance-grid_abf-customgrid/AutoDiff/test.grad    | 7 ++++++-
 .../000_distance-grid_abf-customgrid/AutoDiff/test.pmf     | 7 ++++++-
 .../AutoDiff/test.restart.colvars.out                      | 2 +-
 .../AutoDiff/test.restart.colvars.state.stripped           | 6 ++++--
 .../AutoDiff/test.restart.count                            | 7 ++++++-
 .../AutoDiff/test.restart.grad                             | 7 ++++++-
 .../AutoDiff/test.restart.pmf                              | 7 ++++++-
 .../000_distance-grid_abf-customgrid/namd-version.txt      | 2 +-
 .../tests/library/000_distance-grid_abf-customgrid/test.in | 2 +-
 tests/abf-customgrid.in                                    | 2 +-
 tests/input_files/distance-grid_abf-customgrid/test.in     | 2 +-
 14 files changed, 50 insertions(+), 16 deletions(-)

diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.out b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.out
index b61cca66c..551aa069d 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.out
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.out
@@ -140,7 +140,7 @@ colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # lowerBoundary = { 1 }
-colvars:   # upperBoundary = { 5 }
+colvars:   # upperBoundary = { 6 }
 colvars:   # width = { 0.2 }
 colvars:   # integrate = on [default]
 colvars:   Finished ABF setup.
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.state.stripped b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.state.stripped
index 6218c5e5f..943e11730 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.colvars.state.stripped
@@ -17,11 +17,13 @@ abf {
 samples
  0 0 0 0 0 0 0 0
  0 0 1 19 0 0 0 0
- 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0
 
 gradient
  0 0 0 0 0 0 0 0
  0 0 9.0035723267509 -2.579519379033 0 0 0 0
- 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0
 }
 
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.count b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.count
index 3ce84d350..5349c381b 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.count
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.count
@@ -1,5 +1,5 @@
 # 1
-#  1.00000000000000e+00  2.00000000000000e-01         20  0
+#  1.00000000000000e+00  2.00000000000000e-01         25  0
 
   1.10000000000000e+00                      0
   1.30000000000000e+00                      0
@@ -21,3 +21,8 @@
   4.50000000000000e+00                      0
   4.70000000000000e+00                      0
   4.90000000000000e+00                      0
+  5.10000000000000e+00                      0
+  5.30000000000000e+00                      0
+  5.50000000000000e+00                      0
+  5.70000000000000e+00                      0
+  5.90000000000000e+00                      0
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.grad b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.grad
index 3988a2e44..e561db23f 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.grad
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.grad
@@ -1,5 +1,5 @@
 # 1
-#  1.00000000000000e+00  2.00000000000000e-01         20  0
+#  1.00000000000000e+00  2.00000000000000e-01         25  0
 
   1.10000000000000e+00   0.00000000000000e+00
   1.30000000000000e+00   0.00000000000000e+00
@@ -21,3 +21,8 @@
   4.50000000000000e+00   0.00000000000000e+00
   4.70000000000000e+00   0.00000000000000e+00
   4.90000000000000e+00   0.00000000000000e+00
+  5.10000000000000e+00   0.00000000000000e+00
+  5.30000000000000e+00   0.00000000000000e+00
+  5.50000000000000e+00   0.00000000000000e+00
+  5.70000000000000e+00   0.00000000000000e+00
+  5.90000000000000e+00   0.00000000000000e+00
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.pmf b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.pmf
index 269a0c513..2cc32ca7f 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.pmf
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.pmf
@@ -1,5 +1,5 @@
 # 1
-#  9.00000000000000e-01  2.00000000000000e-01         21  0
+#  9.00000000000000e-01  2.00000000000000e-01         26  0
 
   1.00000000000000e+00   0.00000000000000e+00
   1.20000000000000e+00   0.00000000000000e+00
@@ -22,3 +22,8 @@
   4.60000000000000e+00   1.28481058954358e+00
   4.80000000000000e+00   1.28481058954358e+00
   5.00000000000000e+00   1.28481058954358e+00
+  5.20000000000000e+00   1.28481058954358e+00
+  5.40000000000000e+00   1.28481058954358e+00
+  5.60000000000000e+00   1.28481058954358e+00
+  5.80000000000000e+00   1.28481058954358e+00
+  6.00000000000000e+00   1.28481058954358e+00
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.out
index 7d69d1b52..44c175e30 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.out
@@ -140,7 +140,7 @@ colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # lowerBoundary = { 1 }
-colvars:   # upperBoundary = { 5 }
+colvars:   # upperBoundary = { 6 }
 colvars:   # width = { 0.2 }
 colvars:   # integrate = on [default]
 colvars:   Finished ABF setup.
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.state.stripped b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.state.stripped
index c7b9b2fea..7ac471955 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.state.stripped
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.colvars.state.stripped
@@ -17,11 +17,13 @@ abf {
 samples
  0 0 0 0 0 0 0 0
  0 0 21 19 0 0 0 0
- 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0
 
 gradient
  0 0 0 0 0 0 0 0
  0 0 -18.596622597615 -2.579519379033 0 0 0 0
- 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0
 }
 
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.count b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.count
index fd78406df..d11812a5f 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.count
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.count
@@ -1,5 +1,5 @@
 # 1
-#  1.00000000000000e+00  2.00000000000000e-01         20  0
+#  1.00000000000000e+00  2.00000000000000e-01         25  0
 
   1.10000000000000e+00                      0
   1.30000000000000e+00                      0
@@ -21,3 +21,8 @@
   4.50000000000000e+00                      0
   4.70000000000000e+00                      0
   4.90000000000000e+00                      0
+  5.10000000000000e+00                      0
+  5.30000000000000e+00                      0
+  5.50000000000000e+00                      0
+  5.70000000000000e+00                      0
+  5.90000000000000e+00                      0
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.grad b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.grad
index 181a7e4c2..b74834a57 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.grad
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.grad
@@ -1,5 +1,5 @@
 # 1
-#  1.00000000000000e+00  2.00000000000000e-01         20  0
+#  1.00000000000000e+00  2.00000000000000e-01         25  0
 
   1.10000000000000e+00   0.00000000000000e+00
   1.30000000000000e+00   0.00000000000000e+00
@@ -21,3 +21,8 @@
   4.50000000000000e+00   0.00000000000000e+00
   4.70000000000000e+00   0.00000000000000e+00
   4.90000000000000e+00   0.00000000000000e+00
+  5.10000000000000e+00   0.00000000000000e+00
+  5.30000000000000e+00   0.00000000000000e+00
+  5.50000000000000e+00   0.00000000000000e+00
+  5.70000000000000e+00   0.00000000000000e+00
+  5.90000000000000e+00   0.00000000000000e+00
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.pmf b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.pmf
index 06a95d50f..d68d63037 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.pmf
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/AutoDiff/test.restart.pmf
@@ -1,5 +1,5 @@
 # 1
-#  9.00000000000000e-01  2.00000000000000e-01         21  0
+#  9.00000000000000e-01  2.00000000000000e-01         26  0
 
   1.00000000000000e+00   4.23522839532960e+00
   1.20000000000000e+00   4.23522839532960e+00
@@ -22,3 +22,8 @@
   4.60000000000000e+00   0.00000000000000e+00
   4.80000000000000e+00   0.00000000000000e+00
   5.00000000000000e+00   0.00000000000000e+00
+  5.20000000000000e+00   0.00000000000000e+00
+  5.40000000000000e+00   0.00000000000000e+00
+  5.60000000000000e+00   0.00000000000000e+00
+  5.80000000000000e+00   0.00000000000000e+00
+  6.00000000000000e+00   0.00000000000000e+00
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/namd-version.txt b/namd/tests/library/000_distance-grid_abf-customgrid/namd-version.txt
index 6cc7a6665..ecfc3b703 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/namd-version.txt
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/namd-version.txt
@@ -1,3 +1,3 @@
-Info: NAMD 3.1alpha4pre for Linux-x86_64-multicore
+Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
 colvars: Initializing the collective variables module, version 2025-11-26.
 colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/000_distance-grid_abf-customgrid/test.in b/namd/tests/library/000_distance-grid_abf-customgrid/test.in
index 15940c691..25dade83c 100644
--- a/namd/tests/library/000_distance-grid_abf-customgrid/test.in
+++ b/namd/tests/library/000_distance-grid_abf-customgrid/test.in
@@ -31,6 +31,6 @@ abf {
     grid {
         width 0.2
         lowerBoundary 1.0
-        upperBoundary 5.0
+        upperBoundary 6.0
     }
 }
diff --git a/tests/abf-customgrid.in b/tests/abf-customgrid.in
index a1a27b59b..743d68d5c 100644
--- a/tests/abf-customgrid.in
+++ b/tests/abf-customgrid.in
@@ -5,6 +5,6 @@ abf {
     grid {
         width 0.2
         lowerBoundary 1.0
-        upperBoundary 5.0
+        upperBoundary 6.0
     }
 }
diff --git a/tests/input_files/distance-grid_abf-customgrid/test.in b/tests/input_files/distance-grid_abf-customgrid/test.in
index 15940c691..25dade83c 100644
--- a/tests/input_files/distance-grid_abf-customgrid/test.in
+++ b/tests/input_files/distance-grid_abf-customgrid/test.in
@@ -31,6 +31,6 @@ abf {
     grid {
         width 0.2
         lowerBoundary 1.0
-        upperBoundary 5.0
+        upperBoundary 6.0
     }
 }

From efe3a77748240451cab35f33b4ae114b99c6319a Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 9 Dec 2025 18:12:02 +0100
Subject: [PATCH 058/160] update eABF weighted test reference value

---
 .../AutoDiff/test.colvars.out                 |    23 +-
 .../AutoDiff/test.colvars.traj                |    10 +
 .../AutoDiff/test.count                       |     2 +-
 .../AutoDiff/test.grad                        | 62502 +---------------
 .../AutoDiff/test.restart.colvars.out         |   301 +
 .../namd-version.txt                          |     2 +
 6 files changed, 337 insertions(+), 62503 deletions(-)

diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.out b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.out
index 222098c24..569d4c3d8 100644
--- a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.out
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.out
@@ -256,10 +256,9 @@ colvars:   # upperBoundary = { 180, 180 } [default]
 colvars:   # width = { 5, 5 } [default]
 colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
-colvars:   360 computation : 360
-colvars:   Will perform weighted Poisson integrator using 1 threads.
 colvars:   72 computation : 72
 colvars:   Will perform weighted Poisson integrator using 1 threads.
+colvars:   72 computation : 72
 colvars:   # UIestimator = off [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
@@ -312,4 +311,22 @@ colvars:   Initializing extended coordinate to colvar value.
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
 colvars: Saving collective variables state to "test.tmp.colvars.state".
-colvars:   Error: Trying to perform weighted Poisson integration without a samples grid.
+colvars:   Laplacian computation will be precomputed; precomputing will use 0.000131428 GB of memory.
+colvars:   Integrated in 123 steps, error: 9.79117e-07
+colvars:   DEBUG: gradients : { 72, 36 } multiplicity : 2
+colvars:   DEBUG: samples : { 72, 36 } multiplicity : 1
+colvars:   DEBUG: Gradient Data Size: 5184
+colvars:   DEBUG: Samples Data Size:  2592
+colvars:   DEBUG: Gradient Multiplicity: 2
+colvars:   Integrated in 129 steps, error: 9.00012e-07
+colvars: Synchronizing (emptying the buffer of) trajectory file "test.colvars.traj".
+colvars: Saving collective variables state to "test.tmp.colvars.state".
+colvars:   Laplacian computation will be precomputed; precomputing will use 0.000131428 GB of memory.
+colvars:   Integrated in 112 steps, error: 9.85849e-07
+colvars:   DEBUG: gradients : { 72, 36 } multiplicity : 2
+colvars:   DEBUG: samples : { 72, 36 } multiplicity : 1
+colvars:   DEBUG: Gradient Data Size: 5184
+colvars:   DEBUG: Samples Data Size:  2592
+colvars:   DEBUG: Gradient Multiplicity: 2
+colvars:   Integrated in 131 steps, error: 9.36093e-07
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.traj b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.traj
index ff1cc6c07..b53f14b49 100644
--- a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.colvars.traj
@@ -10,3 +10,13 @@
            8    1.00935179765258e+00  1.12191813551270e+00  0.00000000000000e+00  -9.26170679855876e+00 -9.20119708130740e+00  0.00000000000000e+00  -5.21758968178961e+00 -5.23989640419368e+00  0.00000000000000e+00 
            9    1.00367014729707e+00  1.12134872746477e+00  0.00000000000000e+00  -9.23948318478041e+00 -9.20179865716392e+00  0.00000000000000e+00  -5.20277983095636e+00 -5.23994715948104e+00  0.00000000000000e+00 
           10    1.00094020997943e+00  1.12066317531356e+00  0.00000000000000e+00  -9.22137635877245e+00 -9.20243742615840e+00  0.00000000000000e+00  -5.18741139259735e+00 -5.23996123208548e+00  0.00000000000000e+00 
+          11    1.00146668357667e+00  1.11985946133180e+00  0.00000000000000e+00  -9.21111374078518e+00 -9.20309488713015e+00  0.00000000000000e+00  -5.17289594189464e+00 -5.23992344007722e+00  0.00000000000000e+00 
+          12    1.00537383982826e+00  1.11893889836199e+00  0.00000000000000e+00  -9.21043376473000e+00 -9.20376026239323e+00  0.00000000000000e+00  -5.16117070682534e+00 -5.23981949457985e+00  0.00000000000000e+00 
+          13    1.01256773119118e+00  1.11790625117204e+00  0.00000000000000e+00  -9.21879629870437e+00 -9.20443222413911e+00  0.00000000000000e+00  -5.15453065471456e+00 -5.23963792584030e+00  0.00000000000000e+00 
+          14    1.02273509477931e+00  1.11676963903004e+00  0.00000000000000e+00  -9.23363323841666e+00 -9.20511836265835e+00  0.00000000000000e+00  -5.15529285781929e+00 -5.23937235959098e+00  0.00000000000000e+00 
+          15    1.03537549218697e+00  1.11554021851287e+00  0.00000000000000e+00  -9.25105523920266e+00 -9.20583264423192e+00  0.00000000000000e+00  -5.16535457237910e+00 -5.23902381019960e+00  0.00000000000000e+00 
+          16    1.04985758622219e+00  1.11423167858212e+00  0.00000000000000e+00  -9.26682790861579e+00 -9.20659155871772e+00  0.00000000000000e+00  -5.18573898063248e+00 -5.23860255218483e+00  0.00000000000000e+00 
+          17    1.06548536673894e+00  1.11285960396884e+00  0.00000000000000e+00  -9.27737938634449e+00 -9.20740992409793e+00  0.00000000000000e+00  -5.21623171748024e+00 -5.23812911991622e+00  0.00000000000000e+00 
+          18    1.08155738497823e+00  1.11144077285753e+00  0.00000000000000e+00  -9.28060738357365e+00 -9.20829734656939e+00  0.00000000000000e+00  -5.25519657024202e+00 -5.23763407577766e+00  0.00000000000000e+00 
+          19    1.09740415745766e+00  1.10999244802458e+00  0.00000000000000e+00  -9.27630988432066e+00 -9.20925613618680e+00  0.00000000000000e+00  -5.29962534678838e+00 -5.23715636512636e+00  0.00000000000000e+00 
+          20    1.11239640214194e+00  1.10853169904682e+00  0.00000000000000e+00  -9.26615403313454e+00 -9.21028110520098e+00  0.00000000000000e+00  -5.34543326722414e+00 -5.23674030888871e+00  0.00000000000000e+00 
diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.count b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.count
index b115c3915..d94b036c5 100644
--- a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.count
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.count
@@ -1260,7 +1260,7 @@
  -1.25000000000000e+01  1.72500000000000e+02                      0
  -1.25000000000000e+01  1.77500000000000e+02                      0
 
- -7.50000000000000e+00  2.50000000000000e+00                     10
+ -7.50000000000000e+00  2.50000000000000e+00                     20
  -7.50000000000000e+00  7.50000000000000e+00                      0
  -7.50000000000000e+00  1.25000000000000e+01                      0
  -7.50000000000000e+00  1.75000000000000e+01                      0
diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.grad b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.grad
index 6710714c6..c6c17f370 100644
--- a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.grad
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.grad
@@ -1,65163 +1,2667 @@
 # 2
-# -1.80000000000000e+02  1.00000000000000e+00        360  1
-#  0.00000000000000e+00  1.00000000000000e+00        180  0
+# -1.80000000000000e+02  5.00000000000000e+00         72  1
+#  0.00000000000000e+00  5.00000000000000e+00         36  0
 
- -1.79500000000000e+02  5.00000000000000e-01   0.00000000000000e+00  0.00000000000000e+00
- -1.79500000000000e+02  1.50000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.79500000000000e+02  2.50000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.79500000000000e+02  3.50000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.79500000000000e+02  4.50000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.79500000000000e+02  5.50000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.79500000000000e+02  6.50000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.79500000000000e+02  7.50000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.79500000000000e+02  8.50000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
- -1.79500000000000e+02  9.50000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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-  1.79500000000000e+02  1.76500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
-  1.79500000000000e+02  1.77500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
-  1.79500000000000e+02  1.78500000000000e+02   0.00000000000000e+00  0.00000000000000e+00
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diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.restart.colvars.out b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.restart.colvars.out
index e69de29bb..fcadbcb41 100644
--- a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.restart.colvars.out
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/AutoDiff/test.restart.colvars.out
@@ -0,0 +1,301 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: The restart output state file will be "test.restart.tmp.colvars.state".
+colvars: The final output state file will be "test.restart.colvars.state".
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "index.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 10
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "eulerTheta"
+colvars:     Initializing a new "eulerTheta" component.
+colvars:     Warning: cannot cite unknown feature "eulerTheta colvar component (derived from orientationAngle)"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "rmsd_atoms_refpos.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Warning: beginning from 2019-11-26 the XYZ file reader assumes Angstrom units.
+colvars:     Centering the reference coordinates on the origin by subtracting the center of geometry at ( -0.9999 , -2 , -3 ); it is assumed that each atom is the closest periodic image to the center of geometry.
+colvars:     # closestToQuaternion = ( 1 , 0 , 0 , 0 ) [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = 0 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "eulerTheta".
+colvars:   # extendedTemp = 500
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 99.3595 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 100672 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "eulerPhi"
+colvars:     Initializing a new "eulerPhi" component.
+colvars:     Warning: cannot cite unknown feature "eulerPhi colvar component (derived from orientationAngle)"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "rmsd_atoms_refpos.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Centering the reference coordinates on the origin by subtracting the center of geometry at ( -0.9999 , -2 , -3 ); it is assumed that each atom is the closest periodic image to the center of geometry.
+colvars:     # closestToQuaternion = ( 1 , 0 , 0 , 0 ) [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "eulerPhi".
+colvars:   # extendedTemp = 500
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 99.3595 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 100672 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "eulerPsi"
+colvars:     Initializing a new "eulerPsi" component.
+colvars:     Warning: cannot cite unknown feature "eulerPsi colvar component (derived from orientationAngle)"
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "atoms".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "RMSD_atoms"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "atoms" defined with 10 atoms requested: total mass = 120.11, total charge = 0.53.
+colvars:     # refPositions =  [default]
+colvars:     # refPositionsFile = "rmsd_atoms_refpos.xyz"
+colvars:     # refPositionsCol = "" [default]
+colvars:     Centering the reference coordinates on the origin by subtracting the center of geometry at ( -0.9999 , -2 , -3 ); it is assumed that each atom is the closest periodic image to the center of geometry.
+colvars:     # closestToQuaternion = ( 1 , 0 , 0 , 0 ) [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 1 [default]
+colvars:   # lowerBoundary = -180 [default]
+colvars:   # upperBoundary = 180 [default]
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "eulerPsi".
+colvars:   # extendedTemp = 500
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 99.3595 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 100672 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = off [default]
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 3 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { eulerPhi, eulerTheta }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 10 [default]
+colvars:   WARNING: ABF should not be run without a thermostat or at 0 Kelvin!
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 200 [default]
+colvars:   # minSamples = 100 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 0 [default]
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # lowerBoundary = { -180, 0 } [default]
+colvars:   # upperBoundary = { 180, 180 } [default]
+colvars:   # width = { 5, 5 } [default]
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   72 computation : 72
+colvars:   Will perform weighted Poisson integrator using 1 threads.
+colvars:   72 computation : 72
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (10 atoms).
+colvars: updating group data (0 scalable groups, 0 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - orientation colvar component:
+colvars: - orientationAngle colvar component (derived from orientation):
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - NAMD engine:
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 0 K).
+colvars: ----------------------------------------------------------------------
+colvars: Loading state from text file "test.colvars.state".
+colvars:   Restarting collective variable "eulerTheta" from value: 1.1124
+colvars:   Restarting collective variable "eulerPhi" from value: -9.26615
+colvars:   Restarting collective variable "eulerPsi" from value: -5.34543
diff --git a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/namd-version.txt b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/namd-version.txt
index 104efc4f7..ecfc3b703 100644
--- a/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/namd-version.txt
+++ b/namd/tests/library/000_eulerangles_ext_abf2d_euler_weighted/namd-version.txt
@@ -1 +1,3 @@
 Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
+colvars: Initializing the collective variables module, version 2025-11-26.
+colvars: Using NAMD interface, version "2025-11-14".

From fb76d6283e88422ef6a7c12716ec601628663e1c Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 9 Dec 2025 18:24:47 +0100
Subject: [PATCH 059/160] delete solved comments and unused log

---
 src/colvarbias_abf.cpp | 14 --------------
 1 file changed, 14 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 79e379b8d..474d3dd77 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -823,17 +823,6 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (b_czar_window_file) {
       write_grid_to_file<colvar_grid_gradient>(z_gradients_out, prefix + ".zgrad", close);
     }
-    cvm::log("DEBUG: gradients : " + cvm::to_str(czar_gradients_out->nx) + " multiplicity : " + cvm::to_str(czar_gradients_out->multiplicity()));
-    cvm::log("DEBUG: samples : " + cvm::to_str(z_samples_out->nx) + " multiplicity : " + cvm::to_str(z_samples_out->multiplicity()));
-    cvm::log("DEBUG: Gradient Data Size: " + cvm::to_str(czar_gradients_out->data.size()));
-    cvm::log("DEBUG: Samples Data Size:  " + cvm::to_str(z_samples_out->data.size()));
-    // Also check multiplicity to ensure we aren't comparing apples to oranges
-    cvm::log("DEBUG: Gradient Multiplicity: " + cvm::to_str(czar_gradients_out->multiplicity()));
-    if (czar_gradients_out->nx[0] != z_samples_out->nx[0] || (czar_gradients_out->nd != 1 && (czar_gradients_out->nx[1] != z_samples_out->nx[1]))) {
-      cvm::log("gradients : " + cvm::to_str(czar_gradients_out->nx) + " multiplicity : " + cvm::to_str(czar_gradients_out->multiplicity()));
-      cvm::log("samples : " + cvm::to_str(z_samples_out->nx) + " multiplicity : " + cvm::to_str(z_samples_out->multiplicity()));
-      cvm::error("How is it possible ?", COLVARS_ERROR | COLVARS_BUG_ERROR);
-    }
     // Update the CZAR estimator of gradients, except at step 0
     // in which case we preserve any existing data (e.g. read via inputPrefix, used to join strata in stratified eABF)
     if (cvm::step_relative() > 0) {
@@ -846,13 +835,11 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
         }
       }
     }
-    // TODO: should we write the accumulated or the average gradients
     write_grid_to_file<colvar_grid_gradient>(czar_gradients_out, prefix + ".czar.grad", close);
 
     if (b_integrate) {
       // Do numerical integration (to high precision) and output a PMF
       cvm::real err;
-      // TODO: but if we don't multiply by count, won't this be wrong as well ?
       czar_pmf_out->integrate(integrate_iterations, integrate_tol, err);
       czar_pmf_out->set_zero_minimum();
       write_grid_to_file<colvar_grid_scalar>(czar_pmf_out, prefix + ".czar.pmf", close);
@@ -890,7 +877,6 @@ int colvarbias_abf::colvarbias_abf::local_sample_count(int radius) {
 int colvarbias_abf::read_gradients_samples()
 {
   int err = COLVARS_OK;
-  cvm::log("we read the gradients files at one point");
 
   for ( size_t i = 0; i < input_prefix.size(); i++ ) {
     std::string prefix = input_prefix[i];

From e74d20d561fab19488b77b7aa0c41c13b6c11132 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 9 Dec 2025 18:25:04 +0100
Subject: [PATCH 060/160] create ABF with weighted integration NAMD test

---
 .../AutoDiff/test.colvars.out                 | 305 ++++++
 .../AutoDiff/test.colvars.traj                |  12 +
 .../AutoDiff/test.count                       | 933 ++++++++++++++++++
 .../AutoDiff/test.grad                        | 933 ++++++++++++++++++
 .../namd-version.txt                          |   3 +
 .../010_bis_angle_dihedral_weighted/test.in   |  63 ++
 .../010_bis_angle_dihedral_weighted/test.namd |  93 ++
 7 files changed, 2342 insertions(+)
 create mode 100644 namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.colvars.out
 create mode 100644 namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.colvars.traj
 create mode 100644 namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.count
 create mode 100644 namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.grad
 create mode 100644 namd/tests/library/010_bis_angle_dihedral_weighted/namd-version.txt
 create mode 100644 namd/tests/library/010_bis_angle_dihedral_weighted/test.in
 create mode 100644 namd/tests/library/010_bis_angle_dihedral_weighted/test.namd

diff --git a/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.colvars.out b/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..41f843b69
--- /dev/null
+++ b/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.colvars.out
@@ -0,0 +1,305 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "../Common/da.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 0 [default]
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "angle"
+colvars:     Initializing a new "angle" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = -0.1.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_3"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "dihedral"
+colvars:     Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_4"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_5"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_6"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_7"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { angle, dihedral }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 5
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 1
+colvars:   # minSamples = 0 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 5
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # integrate = on [default]
+colvars:   31 computation : 29
+colvars:   Will perform weighted Poisson integrator using 1 threads.
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - angle colvar component:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars: - Internal-forces free energy estimator:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: The final output state file will be "test.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 98 steps, error: 9.25651e-07
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 1 steps, error: 6.37713e-07
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 99 steps, error: 9.51457e-07
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 1 steps, error: 6.46878e-07
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.colvars.traj b/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..bc095fcb2
--- /dev/null
+++ b/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.colvars.traj
@@ -0,0 +1,12 @@
+# step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
+           0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
+           1    9.68581311788645e+01 -1.84451708831773e-02  1.84451708831773e-02   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
+           2    9.68825903830917e+01 -1.75928069494257e-02  2.72415743578902e-02   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
+           3    9.69105533161851e+01 -3.36465334818317e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
+           4    9.69406101257451e+01 -8.90986866663619e-02  6.07317571850912e-02   4.81501282214520e+01  2.91829502654486e-01 -1.67448927494802e-01 
+           5    9.69674902853217e+01 -1.44712759388153e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850750e-01 -2.51333050064952e-01 
+           6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
+           7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
+           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
+           9    9.70984141114596e+01 -2.94041075882320e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945811e-01 -1.34985564457331e+00 
+          10    9.71572414999404e+01 -5.65433882803053e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233637e-01 -1.47156688763172e+00 
diff --git a/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.count b/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.count
new file mode 100644
index 000000000..2b66e8cc7
--- /dev/null
+++ b/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.count
@@ -0,0 +1,933 @@
+# 2
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+
+  3.00000000000000e+00  3.00000000000000e+00                      0
+  3.00000000000000e+00  9.00000000000000e+00                      0
+  3.00000000000000e+00  1.50000000000000e+01                      0
+  3.00000000000000e+00  2.10000000000000e+01                      0
+  3.00000000000000e+00  2.70000000000000e+01                      0
+  3.00000000000000e+00  3.30000000000000e+01                      0
+  3.00000000000000e+00  3.90000000000000e+01                      0
+  3.00000000000000e+00  4.50000000000000e+01                      0
+  3.00000000000000e+00  5.10000000000000e+01                      0
+  3.00000000000000e+00  5.70000000000000e+01                      0
+  3.00000000000000e+00  6.30000000000000e+01                      0
+  3.00000000000000e+00  6.90000000000000e+01                      0
+  3.00000000000000e+00  7.50000000000000e+01                      0
+  3.00000000000000e+00  8.10000000000000e+01                      0
+  3.00000000000000e+00  8.70000000000000e+01                      0
+  3.00000000000000e+00  9.30000000000000e+01                      0
+  3.00000000000000e+00  9.90000000000000e+01                      0
+  3.00000000000000e+00  1.05000000000000e+02                      0
+  3.00000000000000e+00  1.11000000000000e+02                      0
+  3.00000000000000e+00  1.17000000000000e+02                      0
+  3.00000000000000e+00  1.23000000000000e+02                      0
+  3.00000000000000e+00  1.29000000000000e+02                      0
+  3.00000000000000e+00  1.35000000000000e+02                      0
+  3.00000000000000e+00  1.41000000000000e+02                      0
+  3.00000000000000e+00  1.47000000000000e+02                      0
+  3.00000000000000e+00  1.53000000000000e+02                      0
+  3.00000000000000e+00  1.59000000000000e+02                      0
+  3.00000000000000e+00  1.65000000000000e+02                      0
+  3.00000000000000e+00  1.71000000000000e+02                      0
+  3.00000000000000e+00  1.77000000000000e+02                      0
+
+  9.00000000000000e+00  3.00000000000000e+00                      0
+  9.00000000000000e+00  9.00000000000000e+00                      0
+  9.00000000000000e+00  1.50000000000000e+01                      0
+  9.00000000000000e+00  2.10000000000000e+01                      0
+  9.00000000000000e+00  2.70000000000000e+01                      0
+  9.00000000000000e+00  3.30000000000000e+01                      0
+  9.00000000000000e+00  3.90000000000000e+01                      0
+  9.00000000000000e+00  4.50000000000000e+01                      0
+  9.00000000000000e+00  5.10000000000000e+01                      0
+  9.00000000000000e+00  5.70000000000000e+01                      0
+  9.00000000000000e+00  6.30000000000000e+01                      0
+  9.00000000000000e+00  6.90000000000000e+01                      0
+  9.00000000000000e+00  7.50000000000000e+01                      0
+  9.00000000000000e+00  8.10000000000000e+01                      0
+  9.00000000000000e+00  8.70000000000000e+01                      0
+  9.00000000000000e+00  9.30000000000000e+01                      0
+  9.00000000000000e+00  9.90000000000000e+01                      0
+  9.00000000000000e+00  1.05000000000000e+02                      0
+  9.00000000000000e+00  1.11000000000000e+02                      0
+  9.00000000000000e+00  1.17000000000000e+02                      0
+  9.00000000000000e+00  1.23000000000000e+02                      0
+  9.00000000000000e+00  1.29000000000000e+02                      0
+  9.00000000000000e+00  1.35000000000000e+02                      0
+  9.00000000000000e+00  1.41000000000000e+02                      0
+  9.00000000000000e+00  1.47000000000000e+02                      0
+  9.00000000000000e+00  1.53000000000000e+02                      0
+  9.00000000000000e+00  1.59000000000000e+02                      0
+  9.00000000000000e+00  1.65000000000000e+02                      0
+  9.00000000000000e+00  1.71000000000000e+02                      0
+  9.00000000000000e+00  1.77000000000000e+02                      0
+
+  1.50000000000000e+01  3.00000000000000e+00                      0
+  1.50000000000000e+01  9.00000000000000e+00                      0
+  1.50000000000000e+01  1.50000000000000e+01                      0
+  1.50000000000000e+01  2.10000000000000e+01                      0
+  1.50000000000000e+01  2.70000000000000e+01                      0
+  1.50000000000000e+01  3.30000000000000e+01                      0
+  1.50000000000000e+01  3.90000000000000e+01                      0
+  1.50000000000000e+01  4.50000000000000e+01                      0
+  1.50000000000000e+01  5.10000000000000e+01                      0
+  1.50000000000000e+01  5.70000000000000e+01                      0
+  1.50000000000000e+01  6.30000000000000e+01                      0
+  1.50000000000000e+01  6.90000000000000e+01                      0
+  1.50000000000000e+01  7.50000000000000e+01                      0
+  1.50000000000000e+01  8.10000000000000e+01                      0
+  1.50000000000000e+01  8.70000000000000e+01                      0
+  1.50000000000000e+01  9.30000000000000e+01                      0
+  1.50000000000000e+01  9.90000000000000e+01                      0
+  1.50000000000000e+01  1.05000000000000e+02                      0
+  1.50000000000000e+01  1.11000000000000e+02                      0
+  1.50000000000000e+01  1.17000000000000e+02                      0
+  1.50000000000000e+01  1.23000000000000e+02                      0
+  1.50000000000000e+01  1.29000000000000e+02                      0
+  1.50000000000000e+01  1.35000000000000e+02                      0
+  1.50000000000000e+01  1.41000000000000e+02                      0
+  1.50000000000000e+01  1.47000000000000e+02                      0
+  1.50000000000000e+01  1.53000000000000e+02                      0
+  1.50000000000000e+01  1.59000000000000e+02                      0
+  1.50000000000000e+01  1.65000000000000e+02                      0
+  1.50000000000000e+01  1.71000000000000e+02                      0
+  1.50000000000000e+01  1.77000000000000e+02                      0
+
+  2.10000000000000e+01  3.00000000000000e+00                      0
+  2.10000000000000e+01  9.00000000000000e+00                      0
+  2.10000000000000e+01  1.50000000000000e+01                      0
+  2.10000000000000e+01  2.10000000000000e+01                      0
+  2.10000000000000e+01  2.70000000000000e+01                      0
+  2.10000000000000e+01  3.30000000000000e+01                      0
+  2.10000000000000e+01  3.90000000000000e+01                      0
+  2.10000000000000e+01  4.50000000000000e+01                      0
+  2.10000000000000e+01  5.10000000000000e+01                      0
+  2.10000000000000e+01  5.70000000000000e+01                      0
+  2.10000000000000e+01  6.30000000000000e+01                      0
+  2.10000000000000e+01  6.90000000000000e+01                      0
+  2.10000000000000e+01  7.50000000000000e+01                      0
+  2.10000000000000e+01  8.10000000000000e+01                      0
+  2.10000000000000e+01  8.70000000000000e+01                      0
+  2.10000000000000e+01  9.30000000000000e+01                      0
+  2.10000000000000e+01  9.90000000000000e+01                      0
+  2.10000000000000e+01  1.05000000000000e+02                      0
+  2.10000000000000e+01  1.11000000000000e+02                      0
+  2.10000000000000e+01  1.17000000000000e+02                      0
+  2.10000000000000e+01  1.23000000000000e+02                      0
+  2.10000000000000e+01  1.29000000000000e+02                      0
+  2.10000000000000e+01  1.35000000000000e+02                      0
+  2.10000000000000e+01  1.41000000000000e+02                      0
+  2.10000000000000e+01  1.47000000000000e+02                      0
+  2.10000000000000e+01  1.53000000000000e+02                      0
+  2.10000000000000e+01  1.59000000000000e+02                      0
+  2.10000000000000e+01  1.65000000000000e+02                      0
+  2.10000000000000e+01  1.71000000000000e+02                      0
+  2.10000000000000e+01  1.77000000000000e+02                      0
+
+  2.70000000000000e+01  3.00000000000000e+00                      0
+  2.70000000000000e+01  9.00000000000000e+00                      0
+  2.70000000000000e+01  1.50000000000000e+01                      0
+  2.70000000000000e+01  2.10000000000000e+01                      0
+  2.70000000000000e+01  2.70000000000000e+01                      0
+  2.70000000000000e+01  3.30000000000000e+01                      0
+  2.70000000000000e+01  3.90000000000000e+01                      0
+  2.70000000000000e+01  4.50000000000000e+01                      0
+  2.70000000000000e+01  5.10000000000000e+01                      0
+  2.70000000000000e+01  5.70000000000000e+01                      0
+  2.70000000000000e+01  6.30000000000000e+01                      0
+  2.70000000000000e+01  6.90000000000000e+01                      0
+  2.70000000000000e+01  7.50000000000000e+01                      0
+  2.70000000000000e+01  8.10000000000000e+01                      0
+  2.70000000000000e+01  8.70000000000000e+01                      0
+  2.70000000000000e+01  9.30000000000000e+01                      0
+  2.70000000000000e+01  9.90000000000000e+01                      0
+  2.70000000000000e+01  1.05000000000000e+02                      0
+  2.70000000000000e+01  1.11000000000000e+02                      0
+  2.70000000000000e+01  1.17000000000000e+02                      0
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diff --git a/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.grad b/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.grad
new file mode 100644
index 000000000..b9d16ab84
--- /dev/null
+++ b/namd/tests/library/010_bis_angle_dihedral_weighted/AutoDiff/test.grad
@@ -0,0 +1,933 @@
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+  1.65000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+
+  1.71000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.23000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.29000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.35000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.47000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.53000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.71000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+
+  1.77000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.23000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.29000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.35000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.47000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.53000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.77000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/010_bis_angle_dihedral_weighted/namd-version.txt b/namd/tests/library/010_bis_angle_dihedral_weighted/namd-version.txt
new file mode 100644
index 000000000..ecfc3b703
--- /dev/null
+++ b/namd/tests/library/010_bis_angle_dihedral_weighted/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
+colvars: Initializing the collective variables module, version 2025-11-26.
+colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/010_bis_angle_dihedral_weighted/test.in b/namd/tests/library/010_bis_angle_dihedral_weighted/test.in
new file mode 100644
index 000000000..cecd79da5
--- /dev/null
+++ b/namd/tests/library/010_bis_angle_dihedral_weighted/test.in
@@ -0,0 +1,63 @@
+colvarsTrajFrequency    1
+
+indexFile ../Common/da.ndx
+
+
+colvar {
+    name angle
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+
+    angle {
+        group1 {
+            indexGroup Protein_C-alpha_1
+        }
+        group2 {
+            indexGroup Protein_C-alpha_2
+        }
+        group3 {
+            indexGroup Protein_C-alpha_3
+        }
+    }
+} 
+
+
+colvar {
+    name dihedral
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+
+    dihedral {
+        group1 {
+            indexGroup Protein_C-alpha_4
+        }
+        group2 {
+            indexGroup Protein_C-alpha_5
+        }
+        group3 {
+            indexGroup Protein_C-alpha_6
+        }
+        group4 {
+            indexGroup Protein_C-alpha_7
+        }
+    }
+} 
+
+
+abf {
+    colvars angle dihedral
+    fullSamples 1
+    outputFreq 5
+    historyFreq 5
+    integrateWeighted yes
+}
diff --git a/namd/tests/library/010_bis_angle_dihedral_weighted/test.namd b/namd/tests/library/010_bis_angle_dihedral_weighted/test.namd
new file mode 100644
index 000000000..d4d22296f
--- /dev/null
+++ b/namd/tests/library/010_bis_angle_dihedral_weighted/test.namd
@@ -0,0 +1,93 @@
+# FILENAMES
+set outName             [file rootname [file tail [info script]]]
+#set inFileNum           [expr [scan [string range $outName end-1 end] "%d"] - 1]
+#set inName              [format "%s%02u" [string range $outName 0 end-2] $inFileNum]
+
+# FILES
+
+#outputname              test01
+#DCDfile                 test01.dcd
+
+# MD SETUP
+timestep          0.5
+numSteps		  10
+
+# Interactive molecular dynamics
+#IMDon               on
+#IMDport             3000
+#IMDfreq             20
+#IMDwait             on
+
+colvars			  on
+colvarsConfig	  test.in
+#colvarsInput  $inName.colvars.state
+#colvarsInput  test.colvars.state
+
+#tclForces on
+#tclForcesScript {
+#  addatom 12
+#  proc calcforces {} {
+#    addforce 12 { 10 0 0 }
+#  }
+#}
+
+# INPUT
+structure               ../Common/da.psf 
+#parameters              missing.par
+parameters              ../Common/par_all22_prot.inp
+paraTypeCharmm          on
+coordinates             ../Common/da.min.pdb
+
+temperature 250
+#bincoordinates       $inName.coor
+#binvelocities        $inName.vel
+
+# OUTPUT
+
+outputname              ${outName}
+outputenergies          100
+outputtiming            2000
+binaryoutput            no
+# binaryrestart           yes
+
+#XSTFreq                 1000
+
+# DCD TRAJECTORY
+
+DCDfile                 ${outName}.dcd
+DCDfreq                 2000
+
+seed		87654321
+
+# CONSTANT-T
+langevin                on
+langevinTemp		    300.0
+langevinDamping         10.0
+langevinHydrogen	    on
+
+# SPACE PARTITIONING
+splitpatch              hydrogen
+hgroupcutoff            2.8
+stepspercycle           20
+margin                  1.0
+
+# CUT-OFFS
+switching               on
+switchdist              9.0
+cutoff                  11.0
+pairlistdist            12.0
+
+# RESPA 
+fullElectFrequency      1
+nonbondedFreq           1
+
+# 1-4 NON-BONDED
+exclude                 scaled1-4
+1-4scaling              1.0
+
+# COM
+commotion               no
+
+# SHAKE
+rigidBonds              none
+

From 5fac1def563bee0c3e7dfb66ef1f18a0706152e7 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 10 Dec 2025 15:40:59 +0100
Subject: [PATCH 061/160] create NAMD test for eABF

---
 .../AutoDiff/test.colvars.out                 | 300 ++++++
 .../AutoDiff/test.colvars.state.stripped      | 364 +++++++
 .../AutoDiff/test.colvars.traj                |  12 +
 .../AutoDiff/test.count                       | 933 ++++++++++++++++
 .../AutoDiff/test.grad                        | 933 ++++++++++++++++
 .../036_angle_dihedral_eABF/AutoDiff/test.pmf | 995 ++++++++++++++++++
 .../036_angle_dihedral_eABF/namd-version.txt  |   3 +
 .../library/036_angle_dihedral_eABF/test.in   |  66 ++
 .../library/036_angle_dihedral_eABF/test.namd |  93 ++
 .../AutoDiff/test.colvars.out                 | 305 ++++++
 .../AutoDiff/test.colvars.state.stripped      | 364 +++++++
 .../AutoDiff/test.colvars.traj                |  12 +
 .../AutoDiff/test.count                       | 933 ++++++++++++++++
 .../AutoDiff/test.grad                        | 933 ++++++++++++++++
 .../AutoDiff/test.pmf                         | 995 ++++++++++++++++++
 .../namd-version.txt                          |   3 +
 .../test.in                                   |  67 ++
 .../test.namd                                 |  93 ++
 18 files changed, 7404 insertions(+)
 create mode 100644 namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.out
 create mode 100644 namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.state.stripped
 create mode 100644 namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj
 create mode 100644 namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.count
 create mode 100644 namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.grad
 create mode 100644 namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.pmf
 create mode 100644 namd/tests/library/036_angle_dihedral_eABF/namd-version.txt
 create mode 100644 namd/tests/library/036_angle_dihedral_eABF/test.in
 create mode 100644 namd/tests/library/036_angle_dihedral_eABF/test.namd
 create mode 100644 namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out
 create mode 100644 namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.state.stripped
 create mode 100644 namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.traj
 create mode 100644 namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.count
 create mode 100644 namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.grad
 create mode 100644 namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf
 create mode 100644 namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt
 create mode 100644 namd/tests/library/036_bis_angle_dihedral_eABF_weighted/test.in
 create mode 100644 namd/tests/library/036_bis_angle_dihedral_eABF_weighted/test.namd

diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.out b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..e7bd6661f
--- /dev/null
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.out
@@ -0,0 +1,300 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "../Common/da.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 0 [default]
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "angle"
+colvars:     Initializing a new "angle" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = -0.1.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_3"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "dihedral"
+colvars:     Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_4"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_5"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_6"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_7"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { angle, dihedral }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 5
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 1
+colvars:   # minSamples = 0 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 5
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # integrate = on [default]
+colvars:   31 computation : 29
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - angle colvar component:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars: - Internal-forces free energy estimator:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: The final output state file will be "test.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars:   Integrated in 101 steps, error: 7.52291e-07
+colvars:   Integrated in 1 steps, error: 4.93282e-07
+colvars:   Integrated in 101 steps, error: 7.84409e-07
+colvars:   Integrated in 1 steps, error: 5.4078e-07
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.state.stripped b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..499e3944a
--- /dev/null
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,364 @@
+configuration {
+  step           10
+  dt 5.000000e-01
+}
+
+colvar {
+  name angle
+  x        97.15724149994
+}
+
+colvar {
+  name dihedral
+  x       47.624813382239
+}
+
+abf {
+  configuration {
+    step 10
+    name abf1
+  }
+
+samples
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+ 0 0 0 0
+
+gradient
+ 0 0 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0.38605508071763 -1.4715668876317
+ 0.12151000778725 -0.34668739178923 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+}
+
diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..b0fa7b153
--- /dev/null
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj
@@ -0,0 +1,12 @@
+# step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
+           0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
+           1    9.68581311788645e+01 -1.84451708831773e-02  1.84451708831773e-02   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
+           2    9.68825903830917e+01 -1.75928069494257e-02  2.72415743578902e-02   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
+           3    9.69105533161851e+01 -3.36465334818317e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
+           4    9.69406101257451e+01 -8.90986866663619e-02  6.07317571850912e-02   4.81501282214520e+01  2.91829502654486e-01 -1.67448927494802e-01 
+           5    9.69674902853217e+01 -1.44712759388153e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850750e-01 -2.51333050064952e-01 
+           6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
+           7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
+           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
+           9    9.70984141114596e+01 -2.94041075882318e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945812e-01 -1.34985564457331e+00 
+          10    9.71572414999404e+01 -5.65433882803053e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233638e-01 -1.47156688763172e+00 
diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.count b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.count
new file mode 100644
index 000000000..2b66e8cc7
--- /dev/null
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.count
@@ -0,0 +1,933 @@
+# 2
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+
+  3.00000000000000e+00  3.00000000000000e+00                      0
+  3.00000000000000e+00  9.00000000000000e+00                      0
+  3.00000000000000e+00  1.50000000000000e+01                      0
+  3.00000000000000e+00  2.10000000000000e+01                      0
+  3.00000000000000e+00  2.70000000000000e+01                      0
+  3.00000000000000e+00  3.30000000000000e+01                      0
+  3.00000000000000e+00  3.90000000000000e+01                      0
+  3.00000000000000e+00  4.50000000000000e+01                      0
+  3.00000000000000e+00  5.10000000000000e+01                      0
+  3.00000000000000e+00  5.70000000000000e+01                      0
+  3.00000000000000e+00  6.30000000000000e+01                      0
+  3.00000000000000e+00  6.90000000000000e+01                      0
+  3.00000000000000e+00  7.50000000000000e+01                      0
+  3.00000000000000e+00  8.10000000000000e+01                      0
+  3.00000000000000e+00  8.70000000000000e+01                      0
+  3.00000000000000e+00  9.30000000000000e+01                      0
+  3.00000000000000e+00  9.90000000000000e+01                      0
+  3.00000000000000e+00  1.05000000000000e+02                      0
+  3.00000000000000e+00  1.11000000000000e+02                      0
+  3.00000000000000e+00  1.17000000000000e+02                      0
+  3.00000000000000e+00  1.23000000000000e+02                      0
+  3.00000000000000e+00  1.29000000000000e+02                      0
+  3.00000000000000e+00  1.35000000000000e+02                      0
+  3.00000000000000e+00  1.41000000000000e+02                      0
+  3.00000000000000e+00  1.47000000000000e+02                      0
+  3.00000000000000e+00  1.53000000000000e+02                      0
+  3.00000000000000e+00  1.59000000000000e+02                      0
+  3.00000000000000e+00  1.65000000000000e+02                      0
+  3.00000000000000e+00  1.71000000000000e+02                      0
+  3.00000000000000e+00  1.77000000000000e+02                      0
+
+  9.00000000000000e+00  3.00000000000000e+00                      0
+  9.00000000000000e+00  9.00000000000000e+00                      0
+  9.00000000000000e+00  1.50000000000000e+01                      0
+  9.00000000000000e+00  2.10000000000000e+01                      0
+  9.00000000000000e+00  2.70000000000000e+01                      0
+  9.00000000000000e+00  3.30000000000000e+01                      0
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diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.grad b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.grad
new file mode 100644
index 000000000..b9d16ab84
--- /dev/null
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.grad
@@ -0,0 +1,933 @@
+# 2
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diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.pmf b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.pmf
new file mode 100644
index 000000000..8a18cbfef
--- /dev/null
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.pmf
@@ -0,0 +1,995 @@
+# 2
+# -3.00000000000000e+00  6.00000000000000e+00         31  0
+# -3.00000000000000e+00  6.00000000000000e+00         31  0
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+  1.62000000000000e+02  6.00000000000000e+01   1.55658539215915e+00
+  1.62000000000000e+02  6.60000000000000e+01   1.52872703057208e+00
+  1.62000000000000e+02  7.20000000000000e+01   1.50294158475258e+00
+  1.62000000000000e+02  7.80000000000000e+01   1.47971761880020e+00
+  1.62000000000000e+02  8.40000000000000e+01   1.45925447704814e+00
+  1.62000000000000e+02  9.00000000000000e+01   1.44153445321862e+00
+  1.62000000000000e+02  9.60000000000000e+01   1.42639699455142e+00
+  1.62000000000000e+02  1.02000000000000e+02   1.41360334920722e+00
+  1.62000000000000e+02  1.08000000000000e+02   1.40288226422753e+00
+  1.62000000000000e+02  1.14000000000000e+02   1.39396195402491e+00
+  1.62000000000000e+02  1.20000000000000e+02   1.38658791120568e+00
+  1.62000000000000e+02  1.26000000000000e+02   1.38053309980950e+00
+  1.62000000000000e+02  1.32000000000000e+02   1.37560086820300e+00
+  1.62000000000000e+02  1.38000000000000e+02   1.37162571095859e+00
+  1.62000000000000e+02  1.44000000000000e+02   1.36847172623033e+00
+  1.62000000000000e+02  1.50000000000000e+02   1.36602902183141e+00
+  1.62000000000000e+02  1.56000000000000e+02   1.36421260954965e+00
+  1.62000000000000e+02  1.62000000000000e+02   1.36295866056815e+00
+  1.62000000000000e+02  1.68000000000000e+02   1.36222339525007e+00
+  1.62000000000000e+02  1.74000000000000e+02   1.36198105641291e+00
+  1.62000000000000e+02  1.80000000000000e+02   1.36198105641291e+00
+
+  1.68000000000000e+02  0.00000000000000e+00   1.72419789148310e+00
+  1.68000000000000e+02  6.00000000000000e+00   1.72419789148310e+00
+  1.68000000000000e+02  1.20000000000000e+01   1.72166652368694e+00
+  1.68000000000000e+02  1.80000000000000e+01   1.71412069358482e+00
+  1.68000000000000e+02  2.40000000000000e+01   1.70172315478142e+00
+  1.68000000000000e+02  3.00000000000000e+01   1.68479275318652e+00
+  1.68000000000000e+02  3.60000000000000e+01   1.66385457328461e+00
+  1.68000000000000e+02  4.20000000000000e+01   1.63966965512803e+00
+  1.68000000000000e+02  4.80000000000000e+01   1.61321544192743e+00
+  1.68000000000000e+02  5.40000000000000e+01   1.58560149864077e+00
+  1.68000000000000e+02  6.00000000000000e+01   1.55794032766440e+00
+  1.68000000000000e+02  6.60000000000000e+01   1.53121549042263e+00
+  1.68000000000000e+02  7.20000000000000e+01   1.50618903671383e+00
+  1.68000000000000e+02  7.80000000000000e+01   1.48336596887638e+00
+  1.68000000000000e+02  8.40000000000000e+01   1.46300748331785e+00
+  1.68000000000000e+02  9.00000000000000e+01   1.44517539065187e+00
+  1.68000000000000e+02  9.60000000000000e+01   1.42978641168951e+00
+  1.68000000000000e+02  1.02000000000000e+02   1.41666617029464e+00
+  1.68000000000000e+02  1.08000000000000e+02   1.40559136873019e+00
+  1.68000000000000e+02  1.14000000000000e+02   1.39632276088003e+00
+  1.68000000000000e+02  1.20000000000000e+02   1.38862548982468e+00
+  1.68000000000000e+02  1.26000000000000e+02   1.38228323071826e+00
+  1.68000000000000e+02  1.32000000000000e+02   1.37710351189205e+00
+  1.68000000000000e+02  1.38000000000000e+02   1.37292137414253e+00
+  1.68000000000000e+02  1.44000000000000e+02   1.36959872627385e+00
+  1.68000000000000e+02  1.50000000000000e+02   1.36702343962017e+00
+  1.68000000000000e+02  1.56000000000000e+02   1.36510722589965e+00
+  1.68000000000000e+02  1.62000000000000e+02   1.36378412314852e+00
+  1.68000000000000e+02  1.68000000000000e+02   1.36300807610058e+00
+  1.68000000000000e+02  1.74000000000000e+02   1.36275237269783e+00
+  1.68000000000000e+02  1.80000000000000e+02   1.36275237269783e+00
+
+  1.74000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
+  1.74000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
+  1.74000000000000e+02  1.20000000000000e+01   1.71919021671901e+00
+  1.74000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
+  1.74000000000000e+02  2.40000000000000e+01   1.69950571095207e+00
+  1.74000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
+  1.74000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
+  1.74000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
+  1.74000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
+  1.74000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
+  1.74000000000000e+02  6.00000000000000e+01   1.55835892433701e+00
+  1.74000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
+  1.74000000000000e+02  7.20000000000000e+01   1.50723324799856e+00
+  1.74000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
+  1.74000000000000e+02  8.40000000000000e+01   1.46423443770688e+00
+  1.74000000000000e+02  9.00000000000000e+01   1.44637305395209e+00
+  1.74000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
+  1.74000000000000e+02  1.02000000000000e+02   1.41768350059903e+00
+  1.74000000000000e+02  1.08000000000000e+02   1.40649462304499e+00
+  1.74000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
+  1.74000000000000e+02  1.20000000000000e+02   1.38930842813267e+00
+  1.74000000000000e+02  1.26000000000000e+02   1.38287081273080e+00
+  1.74000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
+  1.74000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
+  1.74000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
+  1.74000000000000e+02  1.50000000000000e+02   1.36735862924183e+00
+  1.74000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
+  1.74000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
+  1.74000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
+  1.74000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
+  1.74000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
+
+  1.80000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
+  1.80000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
+  1.80000000000000e+02  1.20000000000000e+01   1.71919021671901e+00
+  1.80000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
+  1.80000000000000e+02  2.40000000000000e+01   1.69950571095207e+00
+  1.80000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
+  1.80000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
+  1.80000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
+  1.80000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
+  1.80000000000000e+02  6.00000000000000e+01   1.55835892433701e+00
+  1.80000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
+  1.80000000000000e+02  7.20000000000000e+01   1.50723324799856e+00
+  1.80000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
+  1.80000000000000e+02  8.40000000000000e+01   1.46423443770688e+00
+  1.80000000000000e+02  9.00000000000000e+01   1.44637305395209e+00
+  1.80000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
+  1.80000000000000e+02  1.02000000000000e+02   1.41768350059903e+00
+  1.80000000000000e+02  1.08000000000000e+02   1.40649462304499e+00
+  1.80000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
+  1.80000000000000e+02  1.20000000000000e+02   1.38930842813267e+00
+  1.80000000000000e+02  1.26000000000000e+02   1.38287081273080e+00
+  1.80000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
+  1.80000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
+  1.80000000000000e+02  1.50000000000000e+02   1.36735862924183e+00
+  1.80000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
+  1.80000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
+  1.80000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
+  1.80000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
+  1.80000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
diff --git a/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt b/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt
new file mode 100644
index 000000000..bf1726686
--- /dev/null
+++ b/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
+colvars: Initializing the collective variables module, version 2025-11-14.
+colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/036_angle_dihedral_eABF/test.in b/namd/tests/library/036_angle_dihedral_eABF/test.in
new file mode 100644
index 000000000..4d3bf947e
--- /dev/null
+++ b/namd/tests/library/036_angle_dihedral_eABF/test.in
@@ -0,0 +1,66 @@
+colvarsTrajFrequency    1
+
+indexFile ../Common/da.ndx
+
+
+colvar {
+    name angle
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+    angle {
+        group1 {
+            indexGroup Protein_C-alpha_1
+        }
+        group2 {
+            indexGroup Protein_C-alpha_2
+        }
+        group3 {
+            indexGroup Protein_C-alpha_3
+        }
+    }
+} 
+
+
+colvar {
+    name dihedral
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+
+    dihedral {
+        group1 {
+            indexGroup Protein_C-alpha_4
+        }
+        group2 {
+            indexGroup Protein_C-alpha_5
+        }
+        group3 {
+            indexGroup Protein_C-alpha_6
+        }
+        group4 {
+            indexGroup Protein_C-alpha_7
+        }
+    }
+} 
+
+
+abf {
+    colvars angle dihedral
+    fullSamples 1
+    outputFreq 5
+    historyFreq 5
+}
diff --git a/namd/tests/library/036_angle_dihedral_eABF/test.namd b/namd/tests/library/036_angle_dihedral_eABF/test.namd
new file mode 100644
index 000000000..d4d22296f
--- /dev/null
+++ b/namd/tests/library/036_angle_dihedral_eABF/test.namd
@@ -0,0 +1,93 @@
+# FILENAMES
+set outName             [file rootname [file tail [info script]]]
+#set inFileNum           [expr [scan [string range $outName end-1 end] "%d"] - 1]
+#set inName              [format "%s%02u" [string range $outName 0 end-2] $inFileNum]
+
+# FILES
+
+#outputname              test01
+#DCDfile                 test01.dcd
+
+# MD SETUP
+timestep          0.5
+numSteps		  10
+
+# Interactive molecular dynamics
+#IMDon               on
+#IMDport             3000
+#IMDfreq             20
+#IMDwait             on
+
+colvars			  on
+colvarsConfig	  test.in
+#colvarsInput  $inName.colvars.state
+#colvarsInput  test.colvars.state
+
+#tclForces on
+#tclForcesScript {
+#  addatom 12
+#  proc calcforces {} {
+#    addforce 12 { 10 0 0 }
+#  }
+#}
+
+# INPUT
+structure               ../Common/da.psf 
+#parameters              missing.par
+parameters              ../Common/par_all22_prot.inp
+paraTypeCharmm          on
+coordinates             ../Common/da.min.pdb
+
+temperature 250
+#bincoordinates       $inName.coor
+#binvelocities        $inName.vel
+
+# OUTPUT
+
+outputname              ${outName}
+outputenergies          100
+outputtiming            2000
+binaryoutput            no
+# binaryrestart           yes
+
+#XSTFreq                 1000
+
+# DCD TRAJECTORY
+
+DCDfile                 ${outName}.dcd
+DCDfreq                 2000
+
+seed		87654321
+
+# CONSTANT-T
+langevin                on
+langevinTemp		    300.0
+langevinDamping         10.0
+langevinHydrogen	    on
+
+# SPACE PARTITIONING
+splitpatch              hydrogen
+hgroupcutoff            2.8
+stepspercycle           20
+margin                  1.0
+
+# CUT-OFFS
+switching               on
+switchdist              9.0
+cutoff                  11.0
+pairlistdist            12.0
+
+# RESPA 
+fullElectFrequency      1
+nonbondedFreq           1
+
+# 1-4 NON-BONDED
+exclude                 scaled1-4
+1-4scaling              1.0
+
+# COM
+commotion               no
+
+# SHAKE
+rigidBonds              none
+
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..41f843b69
--- /dev/null
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out
@@ -0,0 +1,305 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "../Common/da.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 0 [default]
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "angle"
+colvars:     Initializing a new "angle" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = -0.1.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_3"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "dihedral"
+colvars:     Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_4"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_5"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_6"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_7"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { angle, dihedral }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 5
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 1
+colvars:   # minSamples = 0 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 5
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # integrate = on [default]
+colvars:   31 computation : 29
+colvars:   Will perform weighted Poisson integrator using 1 threads.
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - angle colvar component:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars: - Internal-forces free energy estimator:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: The final output state file will be "test.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 98 steps, error: 9.25651e-07
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 1 steps, error: 6.37713e-07
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 99 steps, error: 9.51457e-07
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 1 steps, error: 6.46878e-07
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.state.stripped b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..499e3944a
--- /dev/null
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,364 @@
+configuration {
+  step           10
+  dt 5.000000e-01
+}
+
+colvar {
+  name angle
+  x        97.15724149994
+}
+
+colvar {
+  name dihedral
+  x       47.624813382239
+}
+
+abf {
+  configuration {
+    step 10
+    name abf1
+  }
+
+samples
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+gradient
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+}
+
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.traj b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..bc095fcb2
--- /dev/null
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.traj
@@ -0,0 +1,12 @@
+# step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
+           0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
+           1    9.68581311788645e+01 -1.84451708831773e-02  1.84451708831773e-02   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
+           2    9.68825903830917e+01 -1.75928069494257e-02  2.72415743578902e-02   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
+           3    9.69105533161851e+01 -3.36465334818317e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
+           4    9.69406101257451e+01 -8.90986866663619e-02  6.07317571850912e-02   4.81501282214520e+01  2.91829502654486e-01 -1.67448927494802e-01 
+           5    9.69674902853217e+01 -1.44712759388153e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850750e-01 -2.51333050064952e-01 
+           6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
+           7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
+           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
+           9    9.70984141114596e+01 -2.94041075882320e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945811e-01 -1.34985564457331e+00 
+          10    9.71572414999404e+01 -5.65433882803053e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233637e-01 -1.47156688763172e+00 
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.count b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.count
new file mode 100644
index 000000000..2b66e8cc7
--- /dev/null
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.count
@@ -0,0 +1,933 @@
+# 2
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+
+  3.00000000000000e+00  3.00000000000000e+00                      0
+  3.00000000000000e+00  9.00000000000000e+00                      0
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diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.grad b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.grad
new file mode 100644
index 000000000..b9d16ab84
--- /dev/null
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.grad
@@ -0,0 +1,933 @@
+# 2
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diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf
new file mode 100644
index 000000000..0b45b8b2d
--- /dev/null
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf
@@ -0,0 +1,995 @@
+# 2
+# -3.00000000000000e+00  6.00000000000000e+00         31  0
+# -3.00000000000000e+00  6.00000000000000e+00         31  0
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+  1.56000000000000e+02  9.60000000000000e+01   1.38189779259877e+00
+  1.56000000000000e+02  1.02000000000000e+02   1.36947239446675e+00
+  1.56000000000000e+02  1.08000000000000e+02   1.35919408984110e+00
+  1.56000000000000e+02  1.14000000000000e+02   1.35072433407183e+00
+  1.56000000000000e+02  1.20000000000000e+02   1.34376804251512e+00
+  1.56000000000000e+02  1.26000000000000e+02   1.33807539065220e+00
+  1.56000000000000e+02  1.32000000000000e+02   1.33343949140904e+00
+  1.56000000000000e+02  1.38000000000000e+02   1.32969192453468e+00
+  1.56000000000000e+02  1.44000000000000e+02   1.32669667187262e+00
+  1.56000000000000e+02  1.50000000000000e+02   1.32434668557937e+00
+  1.56000000000000e+02  1.56000000000000e+02   1.32255818652163e+00
+  1.56000000000000e+02  1.62000000000000e+02   1.32126845334907e+00
+  1.56000000000000e+02  1.68000000000000e+02   1.32043250017524e+00
+  1.56000000000000e+02  1.74000000000000e+02   1.32002161662391e+00
+  1.56000000000000e+02  1.80000000000000e+02   1.32002161662391e+00
+
+  1.62000000000000e+02  0.00000000000000e+00   1.70894830319206e+00
+  1.62000000000000e+02  6.00000000000000e+00   1.70894830319206e+00
+  1.62000000000000e+02  1.20000000000000e+01   1.70410572516987e+00
+  1.62000000000000e+02  1.80000000000000e+01   1.69442334991536e+00
+  1.62000000000000e+02  2.40000000000000e+01   1.67995411562103e+00
+  1.62000000000000e+02  3.00000000000000e+01   1.66088732834159e+00
+  1.62000000000000e+02  3.60000000000000e+01   1.63765030915707e+00
+  1.62000000000000e+02  4.20000000000000e+01   1.61098764024595e+00
+  1.62000000000000e+02  4.80000000000000e+01   1.58196513978474e+00
+  1.62000000000000e+02  5.40000000000000e+01   1.55186311074448e+00
+  1.62000000000000e+02  6.00000000000000e+01   1.52198059387605e+00
+  1.62000000000000e+02  6.60000000000000e+01   1.49343710054328e+00
+  1.62000000000000e+02  7.20000000000000e+01   1.46704900563641e+00
+  1.62000000000000e+02  7.80000000000000e+01   1.44329990551026e+00
+  1.62000000000000e+02  8.40000000000000e+01   1.42238056543002e+00
+  1.62000000000000e+02  9.00000000000000e+01   1.40426230629080e+00
+  1.62000000000000e+02  9.60000000000000e+01   1.38877417799104e+00
+  1.62000000000000e+02  1.02000000000000e+02   1.37566760351799e+00
+  1.62000000000000e+02  1.08000000000000e+02   1.36466465633750e+00
+  1.62000000000000e+02  1.14000000000000e+02   1.35548752801158e+00
+  1.62000000000000e+02  1.20000000000000e+02   1.34787800055948e+00
+  1.62000000000000e+02  1.26000000000000e+02   1.34160431953898e+00
+  1.62000000000000e+02  1.32000000000000e+02   1.33646724768351e+00
+  1.62000000000000e+02  1.38000000000000e+02   1.33229776345281e+00
+  1.62000000000000e+02  1.44000000000000e+02   1.32895626111585e+00
+  1.62000000000000e+02  1.50000000000000e+02   1.32632951712718e+00
+  1.62000000000000e+02  1.56000000000000e+02   1.32432825311402e+00
+  1.62000000000000e+02  1.62000000000000e+02   1.32288393772855e+00
+  1.62000000000000e+02  1.68000000000000e+02   1.32194768028289e+00
+  1.62000000000000e+02  1.74000000000000e+02   1.32148728944209e+00
+  1.62000000000000e+02  1.80000000000000e+02   1.32148728944209e+00
+
+  1.68000000000000e+02  0.00000000000000e+00   1.69961174882244e+00
+  1.68000000000000e+02  6.00000000000000e+00   1.69961174882244e+00
+  1.68000000000000e+02  1.20000000000000e+01   1.69490402369785e+00
+  1.68000000000000e+02  1.80000000000000e+01   1.68554478540398e+00
+  1.68000000000000e+02  2.40000000000000e+01   1.67167669135268e+00
+  1.68000000000000e+02  3.00000000000000e+01   1.65358192481165e+00
+  1.68000000000000e+02  3.60000000000000e+01   1.63173856196489e+00
+  1.68000000000000e+02  4.20000000000000e+01   1.60685429200998e+00
+  1.68000000000000e+02  4.80000000000000e+01   1.57985050689825e+00
+  1.68000000000000e+02  5.40000000000000e+01   1.55178557799629e+00
+  1.68000000000000e+02  6.00000000000000e+01   1.52372839272091e+00
+  1.68000000000000e+02  6.60000000000000e+01   1.49662984875074e+00
+  1.68000000000000e+02  7.20000000000000e+01   1.47123154964043e+00
+  1.68000000000000e+02  7.80000000000000e+01   1.44802893042300e+00
+  1.68000000000000e+02  8.40000000000000e+01   1.42728097953830e+00
+  1.68000000000000e+02  9.00000000000000e+01   1.40905310581822e+00
+  1.68000000000000e+02  9.60000000000000e+01   1.39326838484944e+00
+  1.68000000000000e+02  1.02000000000000e+02   1.37975934899858e+00
+  1.68000000000000e+02  1.08000000000000e+02   1.36830920178783e+00
+  1.68000000000000e+02  1.14000000000000e+02   1.35868377330531e+00
+  1.68000000000000e+02  1.20000000000000e+02   1.35065156850884e+00
+  1.68000000000000e+02  1.26000000000000e+02   1.34399699577086e+00
+  1.68000000000000e+02  1.32000000000000e+02   1.33852723215990e+00
+  1.68000000000000e+02  1.38000000000000e+02   1.33407569491612e+00
+  1.68000000000000e+02  1.44000000000000e+02   1.33050087745511e+00
+  1.68000000000000e+02  1.50000000000000e+02   1.32768698927575e+00
+  1.68000000000000e+02  1.56000000000000e+02   1.32554105701785e+00
+  1.68000000000000e+02  1.62000000000000e+02   1.32399161495096e+00
+  1.68000000000000e+02  1.68000000000000e+02   1.32298683675342e+00
+  1.68000000000000e+02  1.74000000000000e+02   1.32249267947553e+00
+  1.68000000000000e+02  1.80000000000000e+02   1.32249267947553e+00
+
+  1.74000000000000e+02  0.00000000000000e+00   1.69498279362641e+00
+  1.74000000000000e+02  6.00000000000000e+00   1.69498279362641e+00
+  1.74000000000000e+02  1.20000000000000e+01   1.69035396087296e+00
+  1.74000000000000e+02  1.80000000000000e+01   1.68117492290506e+00
+  1.74000000000000e+02  2.40000000000000e+01   1.66762575064970e+00
+  1.74000000000000e+02  3.00000000000000e+01   1.65002521441133e+00
+  1.74000000000000e+02  3.60000000000000e+01   1.62886782458130e+00
+  1.74000000000000e+02  4.20000000000000e+01   1.60483984621591e+00
+  1.74000000000000e+02  4.80000000000000e+01   1.57879696203620e+00
+  1.74000000000000e+02  5.40000000000000e+01   1.55170002703341e+00
+  1.74000000000000e+02  6.00000000000000e+01   1.52451703354673e+00
+  1.74000000000000e+02  6.60000000000000e+01   1.49812209175045e+00
+  1.74000000000000e+02  7.20000000000000e+01   1.47321870667845e+00
+  1.74000000000000e+02  7.80000000000000e+01   1.45030310795789e+00
+  1.74000000000000e+02  8.40000000000000e+01   1.42966151208273e+00
+  1.74000000000000e+02  9.00000000000000e+01   1.41140055744605e+00
+  1.74000000000000e+02  9.60000000000000e+01   1.39548697928302e+00
+  1.74000000000000e+02  1.02000000000000e+02   1.38179194377710e+00
+  1.74000000000000e+02  1.08000000000000e+02   1.37012934049814e+00
+  1.74000000000000e+02  1.14000000000000e+02   1.36028682017531e+00
+  1.74000000000000e+02  1.20000000000000e+02   1.35204764856663e+00
+  1.74000000000000e+02  1.26000000000000e+02   1.34520460325993e+00
+  1.74000000000000e+02  1.32000000000000e+02   1.33956940987200e+00
+  1.74000000000000e+02  1.38000000000000e+02   1.33497653589377e+00
+  1.74000000000000e+02  1.44000000000000e+02   1.33128459073465e+00
+  1.74000000000000e+02  1.50000000000000e+02   1.32837623136895e+00
+  1.74000000000000e+02  1.56000000000000e+02   1.32615740597907e+00
+  1.74000000000000e+02  1.62000000000000e+02   1.32455464701927e+00
+  1.74000000000000e+02  1.68000000000000e+02   1.32351532205929e+00
+  1.74000000000000e+02  1.74000000000000e+02   1.32300404509157e+00
+  1.74000000000000e+02  1.80000000000000e+02   1.32300404509157e+00
+
+  1.80000000000000e+02  0.00000000000000e+00   1.69498279362641e+00
+  1.80000000000000e+02  6.00000000000000e+00   1.69498279362641e+00
+  1.80000000000000e+02  1.20000000000000e+01   1.69035396087296e+00
+  1.80000000000000e+02  1.80000000000000e+01   1.68117492290506e+00
+  1.80000000000000e+02  2.40000000000000e+01   1.66762575064970e+00
+  1.80000000000000e+02  3.00000000000000e+01   1.65002521441133e+00
+  1.80000000000000e+02  3.60000000000000e+01   1.62886782458130e+00
+  1.80000000000000e+02  4.20000000000000e+01   1.60483984621591e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.57879696203620e+00
+  1.80000000000000e+02  5.40000000000000e+01   1.55170002703341e+00
+  1.80000000000000e+02  6.00000000000000e+01   1.52451703354673e+00
+  1.80000000000000e+02  6.60000000000000e+01   1.49812209175045e+00
+  1.80000000000000e+02  7.20000000000000e+01   1.47321870667845e+00
+  1.80000000000000e+02  7.80000000000000e+01   1.45030310795789e+00
+  1.80000000000000e+02  8.40000000000000e+01   1.42966151208273e+00
+  1.80000000000000e+02  9.00000000000000e+01   1.41140055744605e+00
+  1.80000000000000e+02  9.60000000000000e+01   1.39548697928302e+00
+  1.80000000000000e+02  1.02000000000000e+02   1.38179194377710e+00
+  1.80000000000000e+02  1.08000000000000e+02   1.37012934049814e+00
+  1.80000000000000e+02  1.14000000000000e+02   1.36028682017531e+00
+  1.80000000000000e+02  1.20000000000000e+02   1.35204764856663e+00
+  1.80000000000000e+02  1.26000000000000e+02   1.34520460325993e+00
+  1.80000000000000e+02  1.32000000000000e+02   1.33956940987200e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.33497653589377e+00
+  1.80000000000000e+02  1.44000000000000e+02   1.33128459073465e+00
+  1.80000000000000e+02  1.50000000000000e+02   1.32837623136895e+00
+  1.80000000000000e+02  1.56000000000000e+02   1.32615740597907e+00
+  1.80000000000000e+02  1.62000000000000e+02   1.32455464701927e+00
+  1.80000000000000e+02  1.68000000000000e+02   1.32351532205929e+00
+  1.80000000000000e+02  1.74000000000000e+02   1.32300404509157e+00
+  1.80000000000000e+02  1.80000000000000e+02   1.32300404509157e+00
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt
new file mode 100644
index 000000000..ecfc3b703
--- /dev/null
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
+colvars: Initializing the collective variables module, version 2025-11-26.
+colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/test.in b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/test.in
new file mode 100644
index 000000000..f0dfaa377
--- /dev/null
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/test.in
@@ -0,0 +1,67 @@
+colvarsTrajFrequency    1
+
+indexFile ../Common/da.ndx
+
+
+colvar {
+    name angle
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+    angle {
+        group1 {
+            indexGroup Protein_C-alpha_1
+        }
+        group2 {
+            indexGroup Protein_C-alpha_2
+        }
+        group3 {
+            indexGroup Protein_C-alpha_3
+        }
+    }
+} 
+
+
+colvar {
+    name dihedral
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+
+    dihedral {
+        group1 {
+            indexGroup Protein_C-alpha_4
+        }
+        group2 {
+            indexGroup Protein_C-alpha_5
+        }
+        group3 {
+            indexGroup Protein_C-alpha_6
+        }
+        group4 {
+            indexGroup Protein_C-alpha_7
+        }
+    }
+} 
+
+
+abf {
+    colvars angle dihedral
+    fullSamples 1
+    outputFreq 5
+    historyFreq 5
+    integrateWeighted yes
+}
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/test.namd b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/test.namd
new file mode 100644
index 000000000..d4d22296f
--- /dev/null
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/test.namd
@@ -0,0 +1,93 @@
+# FILENAMES
+set outName             [file rootname [file tail [info script]]]
+#set inFileNum           [expr [scan [string range $outName end-1 end] "%d"] - 1]
+#set inName              [format "%s%02u" [string range $outName 0 end-2] $inFileNum]
+
+# FILES
+
+#outputname              test01
+#DCDfile                 test01.dcd
+
+# MD SETUP
+timestep          0.5
+numSteps		  10
+
+# Interactive molecular dynamics
+#IMDon               on
+#IMDport             3000
+#IMDfreq             20
+#IMDwait             on
+
+colvars			  on
+colvarsConfig	  test.in
+#colvarsInput  $inName.colvars.state
+#colvarsInput  test.colvars.state
+
+#tclForces on
+#tclForcesScript {
+#  addatom 12
+#  proc calcforces {} {
+#    addforce 12 { 10 0 0 }
+#  }
+#}
+
+# INPUT
+structure               ../Common/da.psf 
+#parameters              missing.par
+parameters              ../Common/par_all22_prot.inp
+paraTypeCharmm          on
+coordinates             ../Common/da.min.pdb
+
+temperature 250
+#bincoordinates       $inName.coor
+#binvelocities        $inName.vel
+
+# OUTPUT
+
+outputname              ${outName}
+outputenergies          100
+outputtiming            2000
+binaryoutput            no
+# binaryrestart           yes
+
+#XSTFreq                 1000
+
+# DCD TRAJECTORY
+
+DCDfile                 ${outName}.dcd
+DCDfreq                 2000
+
+seed		87654321
+
+# CONSTANT-T
+langevin                on
+langevinTemp		    300.0
+langevinDamping         10.0
+langevinHydrogen	    on
+
+# SPACE PARTITIONING
+splitpatch              hydrogen
+hgroupcutoff            2.8
+stepspercycle           20
+margin                  1.0
+
+# CUT-OFFS
+switching               on
+switchdist              9.0
+cutoff                  11.0
+pairlistdist            12.0
+
+# RESPA 
+fullElectFrequency      1
+nonbondedFreq           1
+
+# 1-4 NON-BONDED
+exclude                 scaled1-4
+1-4scaling              1.0
+
+# COM
+commotion               no
+
+# SHAKE
+rigidBonds              none
+

From 779aad2e828105661748bfe3eaf79d477748a71c Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 10 Dec 2025 16:50:42 +0100
Subject: [PATCH 062/160] update tests

---
 .../AutoDiff/test.colvars.out                 |   33 +-
 .../AutoDiff/test.colvars.state.stripped      |  352 ++-
 .../AutoDiff/test.colvars.traj                |   24 +-
 .../AutoDiff/test.grad                        |    4 +-
 .../036_angle_dihedral_eABF/AutoDiff/test.pmf | 1922 ++++++++---------
 .../036_angle_dihedral_eABF/namd-version.txt  |    2 +-
 .../AutoDiff/test.colvars.out                 |   33 +-
 .../AutoDiff/test.colvars.state.stripped      |  352 ++-
 .../AutoDiff/test.colvars.traj                |   24 +-
 .../AutoDiff/test.grad                        |    4 +-
 .../AutoDiff/test.pmf                         | 1922 ++++++++---------
 11 files changed, 2701 insertions(+), 1971 deletions(-)

diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.out b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.out
index e7bd6661f..aba3c1b54 100644
--- a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.out
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.out
@@ -122,7 +122,17 @@ colvars:   # upperBoundary = 180
 colvars:   # hardLowerBoundary = on [default]
 colvars:   # hardUpperBoundary = on [default]
 colvars:   # expandBoundaries = off [default]
-colvars:   # extendedLagrangian = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "angle".
+colvars:   # extendedTemp = 500
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 99.3595 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 100672 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
 colvars:   # outputValue = on [default]
 colvars:   # outputVelocity = off [default]
 colvars:   # outputTotalForce = on
@@ -235,8 +245,11 @@ colvars:   # historyFreq = 5
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
+colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
 colvars:   31 computation : 29
+colvars:   31 computation : 29
+colvars:   # UIestimator = off [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables biases initialized, 1 in total.
@@ -258,12 +271,15 @@ colvars: - dihedral colvar component:
 colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
 colvars: 
 colvars: - ABF colvar bias implementation:
-colvars: - Internal-forces free energy estimator:
 colvars:   Henin2010 https://doi.org/10.1021/ct9004432
 colvars: 
 colvars: - Poisson integration of 2D/3D free energy surfaces:
 colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
 colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
 colvars: - NAMD engine:
 colvars: - Scalable center-of-mass computation (NAMD):
 colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
@@ -293,8 +309,13 @@ colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
-colvars:   Integrated in 101 steps, error: 7.52291e-07
-colvars:   Integrated in 1 steps, error: 4.93282e-07
-colvars:   Integrated in 101 steps, error: 7.84409e-07
-colvars:   Integrated in 1 steps, error: 5.4078e-07
+colvars:   Initializing extended coordinate to colvar value.
+colvars:   Integrated in 99 steps, error: 9.71074e-07
+colvars:   Integrated in 99 steps, error: 9.71074e-07
+colvars:   Integrated in 1 steps, error: 7.42342e-07
+colvars:   Integrated in 1 steps, error: 7.42342e-07
+colvars:   Integrated in 100 steps, error: 7.8827e-07
+colvars:   Integrated in 99 steps, error: 8.42445e-07
+colvars:   Integrated in 1 steps, error: 5.33906e-07
+colvars:   Integrated in 1 steps, error: 5.79576e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.state.stripped b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.state.stripped
index 499e3944a..008040a19 100644
--- a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.state.stripped
@@ -5,12 +5,14 @@ configuration {
 
 colvar {
   name angle
-  x        97.15724149994
+  x       96.898931395758
+  extended_x       96.849916617368
+  extended_v   3.7302668997095e-05
 }
 
 colvar {
   name dihedral
-  x       47.624813382239
+  x       47.624812454722
 }
 
 abf {
@@ -256,8 +258,350 @@ gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0.38605508071763 -1.4715668876317
- 0.12151000778725 -0.34668739178923 0 0 0 0 0 0
+ 0 0 0 0 0 0 -0.39960098750569 -1.4714409675705
+ -0.77610481368606 -0.3466911048374 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
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+
+z_samples
+ 0 0 0 0 0 0 0 0
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+
+z_gradient
+ 0 0 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0.077471296879457 -1.3418454811953
+ -1.3284778633073 -0.25133661866593 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj
index b0fa7b153..cde92de6f 100644
--- a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
-# step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
-           0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788645e+01 -1.84451708831773e-02  1.84451708831773e-02   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
-           2    9.68825903830917e+01 -1.75928069494257e-02  2.72415743578902e-02   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
-           3    9.69105533161851e+01 -3.36465334818317e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
-           4    9.69406101257451e+01 -8.90986866663619e-02  6.07317571850912e-02   4.81501282214520e+01  2.91829502654486e-01 -1.67448927494802e-01 
-           5    9.69674902853217e+01 -1.44712759388153e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850750e-01 -2.51333050064952e-01 
-           6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
-           7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
-           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
-           9    9.70984141114596e+01 -2.94041075882318e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945812e-01 -1.34985564457331e+00 
-          10    9.71572414999404e+01 -5.65433882803053e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233638e-01 -1.47156688763172e+00 
+# step         angle                 r_angle               ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
+           0    9.68498695196423e+01  9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
+           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
+           2    9.68757080849052e+01  9.68498715581250e+01  2.15666830315912e+00 -4.10437371285550e-01   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
+           3    9.68756317761975e+01  9.68498789522738e+01  1.42946219061576e+00 -1.12932680567192e+00   4.82565768751291e+01  1.87478270630399e-01 -9.44920267661193e-02 
+           4    9.68568909333887e+01  9.68498898962138e+01 -7.91072450092909e-01 -1.48669235332586e+00   4.81501282543815e+01  2.91835184795672e-01 -1.67450822965037e-01 
+           5    9.68299132735463e+01  9.68498988756793e+01 -3.31423829772734e+00 -1.32847786330728e+00   4.80499451039126e+01  4.19428978504454e-01 -2.51336618665928e-01 
+           6    9.68210578652899e+01  9.68498996248789e+01 -2.86570425397401e+00  0.00000000000000e+00   4.79483471630285e+01  5.72126917028861e-01  0.00000000000000e+00 
+           7    9.68405316245380e+01  9.68498932576595e+01  1.93553659975523e+00  2.86570425397401e+00   4.78551170443896e+01  1.09936517378097e+00 -1.09936517378097e+00 
+           8    9.68625228047304e+01  9.68498916969687e+01  3.15295713729819e+00  1.89793595409639e+00   4.77722438584855e+01  2.55789422459020e-01 -1.22725988501048e+00 
+           9    9.68915573201168e+01  9.68498979660334e+01  4.98620491667742e+00  8.46950241663662e-01   4.76919698172410e+01  3.67536224031334e-01 -1.34977195968759e+00 
+          10    9.68989313957585e+01  9.68499166173679e+01  4.47048533672695e+00 -3.99600987505694e-01   4.76248124547224e+01  4.86676031531444e-01 -1.47144096757045e+00 
diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.grad b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.grad
index b9d16ab84..41d9e0fdf 100644
--- a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.grad
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.grad
@@ -505,8 +505,8 @@
   9.90000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  4.50000000000000e+01   3.86055080717631e-01 -1.47156688763172e+00
-  9.90000000000000e+01  5.10000000000000e+01   1.21510007787255e-01 -3.46687391789234e-01
+  9.90000000000000e+01  4.50000000000000e+01  -3.99600987505694e-01 -1.47144096757045e+00
+  9.90000000000000e+01  5.10000000000000e+01  -7.76104813686058e-01 -3.46691104837405e-01
   9.90000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.pmf b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.pmf
index 8a18cbfef..016bb45d4 100644
--- a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.pmf
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   1.48756738817072e+00
-  0.00000000000000e+00  6.00000000000000e+00   1.48756738817072e+00
-  0.00000000000000e+00  1.20000000000000e+01   1.48625660198102e+00
-  0.00000000000000e+00  1.80000000000000e+01   1.48238638544443e+00
-  0.00000000000000e+00  2.40000000000000e+01   1.47613935170621e+00
-  0.00000000000000e+00  3.00000000000000e+01   1.46780934195544e+00
-  0.00000000000000e+00  3.60000000000000e+01   1.45778390835374e+00
-  0.00000000000000e+00  4.20000000000000e+01   1.44651844945302e+00
-  0.00000000000000e+00  4.80000000000000e+01   1.43450306600281e+00
-  0.00000000000000e+00  5.40000000000000e+01   1.42222462901097e+00
-  0.00000000000000e+00  6.00000000000000e+01   1.41013003019682e+00
-  0.00000000000000e+00  6.60000000000000e+01   1.39859530890097e+00
-  0.00000000000000e+00  7.20000000000000e+01   1.38790706963375e+00
-  0.00000000000000e+00  7.80000000000000e+01   1.37825628050818e+00
-  0.00000000000000e+00  8.40000000000000e+01   1.36974328768625e+00
-  0.00000000000000e+00  9.00000000000000e+01   1.36239094823272e+00
-  0.00000000000000e+00  9.60000000000000e+01   1.35616176670306e+00
-  0.00000000000000e+00  1.02000000000000e+02   1.35097607929884e+00
-  0.00000000000000e+00  1.08000000000000e+02   1.34672890245863e+00
-  0.00000000000000e+00  1.14000000000000e+02   1.34330315152885e+00
-  0.00000000000000e+00  1.20000000000000e+02   1.34057996306958e+00
-  0.00000000000000e+00  1.26000000000000e+02   1.33844594546850e+00
-  0.00000000000000e+00  1.32000000000000e+02   1.33679744818988e+00
-  0.00000000000000e+00  1.38000000000000e+02   1.33554351666669e+00
-  0.00000000000000e+00  1.44000000000000e+02   1.33460682107228e+00
-  0.00000000000000e+00  1.50000000000000e+02   1.33392335528260e+00
-  0.00000000000000e+00  1.56000000000000e+02   1.33344248852588e+00
-  0.00000000000000e+00  1.62000000000000e+02   1.33312566757466e+00
-  0.00000000000000e+00  1.68000000000000e+02   1.33294604512285e+00
-  0.00000000000000e+00  1.74000000000000e+02   1.33288779146333e+00
-  0.00000000000000e+00  1.80000000000000e+02   1.33288779146333e+00
+  0.00000000000000e+00  0.00000000000000e+00   2.39317069160552e+00
+  0.00000000000000e+00  6.00000000000000e+00   2.39317069160552e+00
+  0.00000000000000e+00  1.20000000000000e+01   2.39157825833033e+00
+  0.00000000000000e+00  1.80000000000000e+01   2.38683497346575e+00
+  0.00000000000000e+00  2.40000000000000e+01   2.37904305209492e+00
+  0.00000000000000e+00  3.00000000000000e+01   2.36837923178435e+00
+  0.00000000000000e+00  3.60000000000000e+01   2.35510056556377e+00
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+  1.68000000000000e+02  3.00000000000000e+01   2.04109771039111e+00
+  1.68000000000000e+02  3.60000000000000e+01   2.02260638075523e+00
+  1.68000000000000e+02  4.20000000000000e+01   2.00275860782326e+00
+  1.68000000000000e+02  4.80000000000000e+01   1.98293180215274e+00
+  1.68000000000000e+02  5.40000000000000e+01   1.96441168802572e+00
+  1.68000000000000e+02  6.00000000000000e+01   1.94822242890372e+00
+  1.68000000000000e+02  6.60000000000000e+01   1.93501530375934e+00
+  1.68000000000000e+02  7.20000000000000e+01   1.92504809129703e+00
+  1.68000000000000e+02  7.80000000000000e+01   1.91824070564329e+00
+  1.68000000000000e+02  8.40000000000000e+01   1.91427512683606e+00
+  1.68000000000000e+02  9.00000000000000e+01   1.91269797492062e+00
+  1.68000000000000e+02  9.60000000000000e+01   1.91300827692498e+00
+  1.68000000000000e+02  1.02000000000000e+02   1.91471837382171e+00
+  1.68000000000000e+02  1.08000000000000e+02   1.91739062898885e+00
+  1.68000000000000e+02  1.14000000000000e+02   1.92065325464116e+00
+  1.68000000000000e+02  1.20000000000000e+02   1.92420371741731e+00
+  1.68000000000000e+02  1.26000000000000e+02   1.92780368898228e+00
+  1.68000000000000e+02  1.32000000000000e+02   1.93127092380264e+00
+  1.68000000000000e+02  1.38000000000000e+02   1.93446903463315e+00
+  1.68000000000000e+02  1.44000000000000e+02   1.93729845448316e+00
+  1.68000000000000e+02  1.50000000000000e+02   1.93968815436108e+00
+  1.68000000000000e+02  1.56000000000000e+02   1.94158842249212e+00
+  1.68000000000000e+02  1.62000000000000e+02   1.94296624389443e+00
+  1.68000000000000e+02  1.68000000000000e+02   1.94380043807865e+00
+  1.68000000000000e+02  1.74000000000000e+02   1.94407975227599e+00
+  1.68000000000000e+02  1.80000000000000e+02   1.94407975227599e+00
 
-  1.74000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
-  1.74000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
-  1.74000000000000e+02  1.20000000000000e+01   1.71919021671901e+00
-  1.74000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
-  1.74000000000000e+02  2.40000000000000e+01   1.69950571095207e+00
-  1.74000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
-  1.74000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
-  1.74000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
-  1.74000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
-  1.74000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
-  1.74000000000000e+02  6.00000000000000e+01   1.55835892433701e+00
-  1.74000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
-  1.74000000000000e+02  7.20000000000000e+01   1.50723324799856e+00
-  1.74000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
-  1.74000000000000e+02  8.40000000000000e+01   1.46423443770688e+00
-  1.74000000000000e+02  9.00000000000000e+01   1.44637305395209e+00
-  1.74000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
-  1.74000000000000e+02  1.02000000000000e+02   1.41768350059903e+00
-  1.74000000000000e+02  1.08000000000000e+02   1.40649462304499e+00
-  1.74000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
-  1.74000000000000e+02  1.20000000000000e+02   1.38930842813267e+00
-  1.74000000000000e+02  1.26000000000000e+02   1.38287081273080e+00
-  1.74000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
-  1.74000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
-  1.74000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
-  1.74000000000000e+02  1.50000000000000e+02   1.36735862924183e+00
-  1.74000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
-  1.74000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
-  1.74000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
-  1.74000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
-  1.74000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
+  1.74000000000000e+02  0.00000000000000e+00   2.07671062031475e+00
+  1.74000000000000e+02  6.00000000000000e+00   2.07671062031475e+00
+  1.74000000000000e+02  1.20000000000000e+01   2.07420856137026e+00
+  1.74000000000000e+02  1.80000000000000e+01   2.06686046990436e+00
+  1.74000000000000e+02  2.40000000000000e+01   2.05513895158866e+00
+  1.74000000000000e+02  3.00000000000000e+01   2.03981948043720e+00
+  1.74000000000000e+02  3.60000000000000e+01   2.02194465554742e+00
+  1.74000000000000e+02  4.20000000000000e+01   2.00274709556887e+00
+  1.74000000000000e+02  4.80000000000000e+01   1.98352609585234e+00
+  1.74000000000000e+02  5.40000000000000e+01   1.96549337544966e+00
+  1.74000000000000e+02  6.00000000000000e+01   1.94962364409325e+00
+  1.74000000000000e+02  6.60000000000000e+01   1.93655596342354e+00
+  1.74000000000000e+02  7.20000000000000e+01   1.92656938142168e+00
+  1.74000000000000e+02  7.80000000000000e+01   1.91962625868195e+00
+  1.74000000000000e+02  8.40000000000000e+01   1.91545456994909e+00
+  1.74000000000000e+02  9.00000000000000e+01   1.91364215771650e+00
+  1.74000000000000e+02  9.60000000000000e+01   1.91371821863256e+00
+  1.74000000000000e+02  1.02000000000000e+02   1.91521422186316e+00
+  1.74000000000000e+02  1.08000000000000e+02   1.91770194867576e+00
+  1.74000000000000e+02  1.14000000000000e+02   1.92081251874471e+00
+  1.74000000000000e+02  1.20000000000000e+02   1.92424200001848e+00
+  1.74000000000000e+02  1.26000000000000e+02   1.92774857662956e+00
+  1.74000000000000e+02  1.32000000000000e+02   1.93114543341756e+00
+  1.74000000000000e+02  1.38000000000000e+02   1.93429189585162e+00
+  1.74000000000000e+02  1.44000000000000e+02   1.93708414945034e+00
+  1.74000000000000e+02  1.50000000000000e+02   1.93944768653112e+00
+  1.74000000000000e+02  1.56000000000000e+02   1.94133040054453e+00
+  1.74000000000000e+02  1.62000000000000e+02   1.94269689920060e+00
+  1.74000000000000e+02  1.68000000000000e+02   1.94352502685066e+00
+  1.74000000000000e+02  1.74000000000000e+02   1.94380236921303e+00
+  1.74000000000000e+02  1.80000000000000e+02   1.94380236921303e+00
 
-  1.80000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
-  1.80000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
-  1.80000000000000e+02  1.20000000000000e+01   1.71919021671901e+00
-  1.80000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
-  1.80000000000000e+02  2.40000000000000e+01   1.69950571095207e+00
-  1.80000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
-  1.80000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
-  1.80000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
-  1.80000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
-  1.80000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
-  1.80000000000000e+02  6.00000000000000e+01   1.55835892433701e+00
-  1.80000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
-  1.80000000000000e+02  7.20000000000000e+01   1.50723324799856e+00
-  1.80000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
-  1.80000000000000e+02  8.40000000000000e+01   1.46423443770688e+00
-  1.80000000000000e+02  9.00000000000000e+01   1.44637305395209e+00
-  1.80000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
-  1.80000000000000e+02  1.02000000000000e+02   1.41768350059903e+00
-  1.80000000000000e+02  1.08000000000000e+02   1.40649462304499e+00
-  1.80000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
-  1.80000000000000e+02  1.20000000000000e+02   1.38930842813267e+00
-  1.80000000000000e+02  1.26000000000000e+02   1.38287081273080e+00
-  1.80000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
-  1.80000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
-  1.80000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
-  1.80000000000000e+02  1.50000000000000e+02   1.36735862924183e+00
-  1.80000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
-  1.80000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
-  1.80000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
-  1.80000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
-  1.80000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
+  1.80000000000000e+02  0.00000000000000e+00   2.07671062031475e+00
+  1.80000000000000e+02  6.00000000000000e+00   2.07671062031475e+00
+  1.80000000000000e+02  1.20000000000000e+01   2.07420856137026e+00
+  1.80000000000000e+02  1.80000000000000e+01   2.06686046990436e+00
+  1.80000000000000e+02  2.40000000000000e+01   2.05513895158866e+00
+  1.80000000000000e+02  3.00000000000000e+01   2.03981948043720e+00
+  1.80000000000000e+02  3.60000000000000e+01   2.02194465554742e+00
+  1.80000000000000e+02  4.20000000000000e+01   2.00274709556887e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.98352609585234e+00
+  1.80000000000000e+02  5.40000000000000e+01   1.96549337544966e+00
+  1.80000000000000e+02  6.00000000000000e+01   1.94962364409325e+00
+  1.80000000000000e+02  6.60000000000000e+01   1.93655596342354e+00
+  1.80000000000000e+02  7.20000000000000e+01   1.92656938142168e+00
+  1.80000000000000e+02  7.80000000000000e+01   1.91962625868195e+00
+  1.80000000000000e+02  8.40000000000000e+01   1.91545456994909e+00
+  1.80000000000000e+02  9.00000000000000e+01   1.91364215771650e+00
+  1.80000000000000e+02  9.60000000000000e+01   1.91371821863256e+00
+  1.80000000000000e+02  1.02000000000000e+02   1.91521422186316e+00
+  1.80000000000000e+02  1.08000000000000e+02   1.91770194867576e+00
+  1.80000000000000e+02  1.14000000000000e+02   1.92081251874471e+00
+  1.80000000000000e+02  1.20000000000000e+02   1.92424200001848e+00
+  1.80000000000000e+02  1.26000000000000e+02   1.92774857662956e+00
+  1.80000000000000e+02  1.32000000000000e+02   1.93114543341756e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.93429189585162e+00
+  1.80000000000000e+02  1.44000000000000e+02   1.93708414945034e+00
+  1.80000000000000e+02  1.50000000000000e+02   1.93944768653112e+00
+  1.80000000000000e+02  1.56000000000000e+02   1.94133040054453e+00
+  1.80000000000000e+02  1.62000000000000e+02   1.94269689920060e+00
+  1.80000000000000e+02  1.68000000000000e+02   1.94352502685066e+00
+  1.80000000000000e+02  1.74000000000000e+02   1.94380236921303e+00
+  1.80000000000000e+02  1.80000000000000e+02   1.94380236921303e+00
diff --git a/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt b/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt
index bf1726686..ecfc3b703 100644
--- a/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt
+++ b/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt
@@ -1,3 +1,3 @@
 Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
-colvars: Initializing the collective variables module, version 2025-11-14.
+colvars: Initializing the collective variables module, version 2025-11-26.
 colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out
index 41f843b69..d7471b827 100644
--- a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out
@@ -122,7 +122,17 @@ colvars:   # upperBoundary = 180
 colvars:   # hardLowerBoundary = on [default]
 colvars:   # hardUpperBoundary = on [default]
 colvars:   # expandBoundaries = off [default]
-colvars:   # extendedLagrangian = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "angle".
+colvars:   # extendedTemp = 500
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 99.3595 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 100672 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
 colvars:   # outputValue = on [default]
 colvars:   # outputVelocity = off [default]
 colvars:   # outputTotalForce = on
@@ -235,9 +245,12 @@ colvars:   # historyFreq = 5
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
+colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
 colvars:   31 computation : 29
 colvars:   Will perform weighted Poisson integrator using 1 threads.
+colvars:   31 computation : 29
+colvars:   # UIestimator = off [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
 colvars: Collective variables biases initialized, 1 in total.
@@ -259,12 +272,15 @@ colvars: - dihedral colvar component:
 colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
 colvars: 
 colvars: - ABF colvar bias implementation:
-colvars: - Internal-forces free energy estimator:
 colvars:   Henin2010 https://doi.org/10.1021/ct9004432
 colvars: 
 colvars: - Poisson integration of 2D/3D free energy surfaces:
 colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
 colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
 colvars: - NAMD engine:
 colvars: - Scalable center-of-mass computation (NAMD):
 colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
@@ -294,12 +310,17 @@ colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars:   Initializing extended coordinate to colvar value.
 colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
-colvars:   Integrated in 98 steps, error: 9.25651e-07
+colvars:   Integrated in 98 steps, error: 8.91766e-07
+colvars:   Integrated in 99 steps, error: 9.71074e-07
 colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
-colvars:   Integrated in 1 steps, error: 6.37713e-07
+colvars:   Integrated in 1 steps, error: 5.94781e-07
+colvars:   Integrated in 1 steps, error: 7.42342e-07
 colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
-colvars:   Integrated in 99 steps, error: 9.51457e-07
+colvars:   Integrated in 97 steps, error: 9.67162e-07
+colvars:   Integrated in 99 steps, error: 8.42445e-07
 colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
-colvars:   Integrated in 1 steps, error: 6.46878e-07
+colvars:   Integrated in 1 steps, error: 6.47535e-07
+colvars:   Integrated in 1 steps, error: 5.79576e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.state.stripped b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.state.stripped
index 499e3944a..008040a19 100644
--- a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.state.stripped
@@ -5,12 +5,14 @@ configuration {
 
 colvar {
   name angle
-  x        97.15724149994
+  x       96.898931395758
+  extended_x       96.849916617368
+  extended_v   3.7302668997095e-05
 }
 
 colvar {
   name dihedral
-  x       47.624813382239
+  x       47.624812454722
 }
 
 abf {
@@ -256,8 +258,350 @@ gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0.38605508071763 -1.4715668876317
- 0.12151000778725 -0.34668739178923 0 0 0 0 0 0
+ 0 0 0 0 0 0 -0.39960098750569 -1.4714409675705
+ -0.77610481368606 -0.3466911048374 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
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+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0.077471296879457 -1.3418454811953
+ -1.3284778633073 -0.25133661866593 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
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diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.traj b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.traj
index bc095fcb2..1340806fe 100644
--- a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
-# step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
-           0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788645e+01 -1.84451708831773e-02  1.84451708831773e-02   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
-           2    9.68825903830917e+01 -1.75928069494257e-02  2.72415743578902e-02   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
-           3    9.69105533161851e+01 -3.36465334818317e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
-           4    9.69406101257451e+01 -8.90986866663619e-02  6.07317571850912e-02   4.81501282214520e+01  2.91829502654486e-01 -1.67448927494802e-01 
-           5    9.69674902853217e+01 -1.44712759388153e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850750e-01 -2.51333050064952e-01 
-           6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
-           7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
-           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
-           9    9.70984141114596e+01 -2.94041075882320e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945811e-01 -1.34985564457331e+00 
-          10    9.71572414999404e+01 -5.65433882803053e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233637e-01 -1.47156688763172e+00 
+# step         angle                 r_angle               ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
+           0    9.68498695196423e+01  9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
+           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
+           2    9.68757080849052e+01  9.68498715581250e+01  2.15666830315912e+00 -4.10437371285550e-01   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
+           3    9.68756317761975e+01  9.68498789522738e+01  1.42946219061576e+00 -1.12932680567192e+00   4.82565768751291e+01  1.87478270630399e-01 -9.44920267661193e-02 
+           4    9.68568909333887e+01  9.68498898962138e+01 -7.91072450092909e-01 -1.48669235332586e+00   4.81501282543815e+01  2.91835184795672e-01 -1.67450822965037e-01 
+           5    9.68299132735463e+01  9.68498988756793e+01 -3.31423829772734e+00 -1.32847786330728e+00   4.80499451039126e+01  4.19428978504454e-01 -2.51336618665928e-01 
+           6    9.68210578652899e+01  9.68498996248789e+01 -2.86570425397401e+00  0.00000000000000e+00   4.79483471630285e+01  5.72126917028861e-01  0.00000000000000e+00 
+           7    9.68405316245380e+01  9.68498932576595e+01  1.93553659975523e+00  2.86570425397401e+00   4.78551170443896e+01  1.09936517378097e+00 -1.09936517378097e+00 
+           8    9.68625228047304e+01  9.68498916969687e+01  3.15295713729819e+00  1.89793595409639e+00   4.77722438584855e+01  2.55789422459020e-01 -1.22725988501048e+00 
+           9    9.68915573201168e+01  9.68498979660334e+01  4.98620491667742e+00  8.46950241663662e-01   4.76919698172410e+01  3.67536224031333e-01 -1.34977195968759e+00 
+          10    9.68989313957585e+01  9.68499166173679e+01  4.47048533672695e+00 -3.99600987505694e-01   4.76248124547224e+01  4.86676031531444e-01 -1.47144096757045e+00 
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.grad b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.grad
index b9d16ab84..41d9e0fdf 100644
--- a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.grad
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.grad
@@ -505,8 +505,8 @@
   9.90000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  4.50000000000000e+01   3.86055080717631e-01 -1.47156688763172e+00
-  9.90000000000000e+01  5.10000000000000e+01   1.21510007787255e-01 -3.46687391789234e-01
+  9.90000000000000e+01  4.50000000000000e+01  -3.99600987505694e-01 -1.47144096757045e+00
+  9.90000000000000e+01  5.10000000000000e+01  -7.76104813686058e-01 -3.46691104837405e-01
   9.90000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf
index 0b45b8b2d..fa0557eda 100644
--- a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   1.46892650130980e+00
-  0.00000000000000e+00  6.00000000000000e+00   1.46892650130980e+00
-  0.00000000000000e+00  1.20000000000000e+01   1.46632091921886e+00
-  0.00000000000000e+00  1.80000000000000e+01   1.46121477888671e+00
-  0.00000000000000e+00  2.40000000000000e+01   1.45381534107372e+00
-  0.00000000000000e+00  3.00000000000000e+01   1.44442365776863e+00
-  0.00000000000000e+00  3.60000000000000e+01   1.43341974498652e+00
-  0.00000000000000e+00  4.20000000000000e+01   1.42124122289891e+00
-  0.00000000000000e+00  4.80000000000000e+01   1.40835520727305e+00
-  0.00000000000000e+00  5.40000000000000e+01   1.39522562680379e+00
-  0.00000000000000e+00  6.00000000000000e+01   1.38228097111283e+00
-  0.00000000000000e+00  6.60000000000000e+01   1.36988606572813e+00
-  0.00000000000000e+00  7.20000000000000e+01   1.35832519596387e+00
-  0.00000000000000e+00  7.80000000000000e+01   1.34779493799773e+00
-  0.00000000000000e+00  8.40000000000000e+01   1.33840678289352e+00
-  0.00000000000000e+00  9.00000000000000e+01   1.33019700004402e+00
-  0.00000000000000e+00  9.60000000000000e+01   1.32314211725715e+00
-  0.00000000000000e+00  1.02000000000000e+02   1.31717560627440e+00
-  0.00000000000000e+00  1.08000000000000e+02   1.31220281049782e+00
-  0.00000000000000e+00  1.14000000000000e+02   1.30811418433472e+00
-  0.00000000000000e+00  1.20000000000000e+02   1.30479520514885e+00
-  0.00000000000000e+00  1.26000000000000e+02   1.30213384502575e+00
-  0.00000000000000e+00  1.32000000000000e+02   1.30002583479426e+00
-  0.00000000000000e+00  1.38000000000000e+02   1.29837803809261e+00
-  0.00000000000000e+00  1.44000000000000e+02   1.29710947297752e+00
-  0.00000000000000e+00  1.50000000000000e+02   1.29615191399902e+00
-  0.00000000000000e+00  1.56000000000000e+02   1.29545005145839e+00
-  0.00000000000000e+00  1.62000000000000e+02   1.29496051985764e+00
-  0.00000000000000e+00  1.68000000000000e+02   1.29465140766217e+00
-  0.00000000000000e+00  1.74000000000000e+02   1.29450199377168e+00
-  0.00000000000000e+00  1.80000000000000e+02   1.29450199377168e+00
+  0.00000000000000e+00  0.00000000000000e+00   2.56340647910273e+00
+  0.00000000000000e+00  6.00000000000000e+00   2.56340647910273e+00
+  0.00000000000000e+00  1.20000000000000e+01   2.56037283481574e+00
+  0.00000000000000e+00  1.80000000000000e+01   2.55435187110783e+00
+  0.00000000000000e+00  2.40000000000000e+01   2.54544147551759e+00
+  0.00000000000000e+00  3.00000000000000e+01   2.53380121870019e+00
+  0.00000000000000e+00  3.60000000000000e+01   2.51966079083597e+00
+  0.00000000000000e+00  4.20000000000000e+01   2.50332403597072e+00
+  0.00000000000000e+00  4.80000000000000e+01   2.48516478316897e+00
+  0.00000000000000e+00  5.40000000000000e+01   2.46561282710921e+00
+  0.00000000000000e+00  6.00000000000000e+01   2.44513334195581e+00
+  0.00000000000000e+00  6.60000000000000e+01   2.42419975149642e+00
+  0.00000000000000e+00  7.20000000000000e+01   2.40326376607960e+00
+  0.00000000000000e+00  7.80000000000000e+01   2.38273091398448e+00
+  0.00000000000000e+00  8.40000000000000e+01   2.36294394403448e+00
+  0.00000000000000e+00  9.00000000000000e+01   2.34417460446977e+00
+  0.00000000000000e+00  9.60000000000000e+01   2.32662257326813e+00
+  0.00000000000000e+00  1.02000000000000e+02   2.31042054375936e+00
+  0.00000000000000e+00  1.08000000000000e+02   2.29564332420589e+00
+  0.00000000000000e+00  1.14000000000000e+02   2.28231845635928e+00
+  0.00000000000000e+00  1.20000000000000e+02   2.27043757890642e+00
+  0.00000000000000e+00  1.26000000000000e+02   2.25996799566885e+00
+  0.00000000000000e+00  1.32000000000000e+02   2.25086081244458e+00
+  0.00000000000000e+00  1.38000000000000e+02   2.24305910769797e+00
+  0.00000000000000e+00  1.44000000000000e+02   2.23650408419439e+00
+  0.00000000000000e+00  1.50000000000000e+02   2.23113908094450e+00
+  0.00000000000000e+00  1.56000000000000e+02   2.22691285033080e+00
+  0.00000000000000e+00  1.62000000000000e+02   2.22378262209079e+00
+  0.00000000000000e+00  1.68000000000000e+02   2.22171483763118e+00
+  0.00000000000000e+00  1.74000000000000e+02   2.22068676092378e+00
+  0.00000000000000e+00  1.80000000000000e+02   2.22068676092378e+00
 
-  6.00000000000000e+00  0.00000000000000e+00   1.46892650130980e+00
-  6.00000000000000e+00  6.00000000000000e+00   1.46892650130980e+00
-  6.00000000000000e+00  1.20000000000000e+01   1.46632091921886e+00
-  6.00000000000000e+00  1.80000000000000e+01   1.46121477888671e+00
-  6.00000000000000e+00  2.40000000000000e+01   1.45381534107372e+00
-  6.00000000000000e+00  3.00000000000000e+01   1.44442365776863e+00
-  6.00000000000000e+00  3.60000000000000e+01   1.43341974498652e+00
-  6.00000000000000e+00  4.20000000000000e+01   1.42124122289891e+00
-  6.00000000000000e+00  4.80000000000000e+01   1.40835520727305e+00
-  6.00000000000000e+00  5.40000000000000e+01   1.39522562680379e+00
-  6.00000000000000e+00  6.00000000000000e+01   1.38228097111283e+00
-  6.00000000000000e+00  6.60000000000000e+01   1.36988606572813e+00
-  6.00000000000000e+00  7.20000000000000e+01   1.35832519596387e+00
-  6.00000000000000e+00  7.80000000000000e+01   1.34779493799773e+00
-  6.00000000000000e+00  8.40000000000000e+01   1.33840678289352e+00
-  6.00000000000000e+00  9.00000000000000e+01   1.33019700004402e+00
-  6.00000000000000e+00  9.60000000000000e+01   1.32314211725715e+00
-  6.00000000000000e+00  1.02000000000000e+02   1.31717560627440e+00
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-  1.74000000000000e+02  1.14000000000000e+02   1.36028682017531e+00
-  1.74000000000000e+02  1.20000000000000e+02   1.35204764856663e+00
-  1.74000000000000e+02  1.26000000000000e+02   1.34520460325993e+00
-  1.74000000000000e+02  1.32000000000000e+02   1.33956940987200e+00
-  1.74000000000000e+02  1.38000000000000e+02   1.33497653589377e+00
-  1.74000000000000e+02  1.44000000000000e+02   1.33128459073465e+00
-  1.74000000000000e+02  1.50000000000000e+02   1.32837623136895e+00
-  1.74000000000000e+02  1.56000000000000e+02   1.32615740597907e+00
-  1.74000000000000e+02  1.62000000000000e+02   1.32455464701927e+00
-  1.74000000000000e+02  1.68000000000000e+02   1.32351532205929e+00
-  1.74000000000000e+02  1.74000000000000e+02   1.32300404509157e+00
-  1.74000000000000e+02  1.80000000000000e+02   1.32300404509157e+00
+  1.74000000000000e+02  0.00000000000000e+00   2.21015766372861e+00
+  1.74000000000000e+02  6.00000000000000e+00   2.21015766372861e+00
+  1.74000000000000e+02  1.20000000000000e+01   2.20532355011662e+00
+  1.74000000000000e+02  1.80000000000000e+01   2.19592161997514e+00
+  1.74000000000000e+02  2.40000000000000e+01   2.18248627233706e+00
+  1.74000000000000e+02  3.00000000000000e+01   2.16581095676961e+00
+  1.74000000000000e+02  3.60000000000000e+01   2.14691437306624e+00
+  1.74000000000000e+02  4.20000000000000e+01   2.12697199525947e+00
+  1.74000000000000e+02  4.80000000000000e+01   2.10720789163254e+00
+  1.74000000000000e+02  5.40000000000000e+01   2.08875649381142e+00
+  1.74000000000000e+02  6.00000000000000e+01   2.07253282624300e+00
+  1.74000000000000e+02  6.60000000000000e+01   2.05914365121652e+00
+  1.74000000000000e+02  7.20000000000000e+01   2.04886295896277e+00
+  1.74000000000000e+02  7.80000000000000e+01   2.04166504421097e+00
+  1.74000000000000e+02  8.40000000000000e+01   2.03729923045461e+00
+  1.74000000000000e+02  9.00000000000000e+01   2.03537028560677e+00
+  1.74000000000000e+02  9.60000000000000e+01   2.03541880182495e+00
+  1.74000000000000e+02  1.02000000000000e+02   2.03697900585367e+00
+  1.74000000000000e+02  1.08000000000000e+02   2.03961871659703e+00
+  1.74000000000000e+02  1.14000000000000e+02   2.04295826913918e+00
+  1.74000000000000e+02  1.20000000000000e+02   2.04667993932734e+00
+  1.74000000000000e+02  1.26000000000000e+02   2.05052675118158e+00
+  1.74000000000000e+02  1.32000000000000e+02   2.05429664522352e+00
+  1.74000000000000e+02  1.38000000000000e+02   2.05783479342119e+00
+  1.74000000000000e+02  1.44000000000000e+02   2.06102580174268e+00
+  1.74000000000000e+02  1.50000000000000e+02   2.06378476271005e+00
+  1.74000000000000e+02  1.56000000000000e+02   2.06605079892692e+00
+  1.74000000000000e+02  1.62000000000000e+02   2.06778201361938e+00
+  1.74000000000000e+02  1.68000000000000e+02   2.06894976550347e+00
+  1.74000000000000e+02  1.74000000000000e+02   2.06953783570254e+00
+  1.74000000000000e+02  1.80000000000000e+02   2.06953783570254e+00
 
-  1.80000000000000e+02  0.00000000000000e+00   1.69498279362641e+00
-  1.80000000000000e+02  6.00000000000000e+00   1.69498279362641e+00
-  1.80000000000000e+02  1.20000000000000e+01   1.69035396087296e+00
-  1.80000000000000e+02  1.80000000000000e+01   1.68117492290506e+00
-  1.80000000000000e+02  2.40000000000000e+01   1.66762575064970e+00
-  1.80000000000000e+02  3.00000000000000e+01   1.65002521441133e+00
-  1.80000000000000e+02  3.60000000000000e+01   1.62886782458130e+00
-  1.80000000000000e+02  4.20000000000000e+01   1.60483984621591e+00
-  1.80000000000000e+02  4.80000000000000e+01   1.57879696203620e+00
-  1.80000000000000e+02  5.40000000000000e+01   1.55170002703341e+00
-  1.80000000000000e+02  6.00000000000000e+01   1.52451703354673e+00
-  1.80000000000000e+02  6.60000000000000e+01   1.49812209175045e+00
-  1.80000000000000e+02  7.20000000000000e+01   1.47321870667845e+00
-  1.80000000000000e+02  7.80000000000000e+01   1.45030310795789e+00
-  1.80000000000000e+02  8.40000000000000e+01   1.42966151208273e+00
-  1.80000000000000e+02  9.00000000000000e+01   1.41140055744605e+00
-  1.80000000000000e+02  9.60000000000000e+01   1.39548697928302e+00
-  1.80000000000000e+02  1.02000000000000e+02   1.38179194377710e+00
-  1.80000000000000e+02  1.08000000000000e+02   1.37012934049814e+00
-  1.80000000000000e+02  1.14000000000000e+02   1.36028682017531e+00
-  1.80000000000000e+02  1.20000000000000e+02   1.35204764856663e+00
-  1.80000000000000e+02  1.26000000000000e+02   1.34520460325993e+00
-  1.80000000000000e+02  1.32000000000000e+02   1.33956940987200e+00
-  1.80000000000000e+02  1.38000000000000e+02   1.33497653589377e+00
-  1.80000000000000e+02  1.44000000000000e+02   1.33128459073465e+00
-  1.80000000000000e+02  1.50000000000000e+02   1.32837623136895e+00
-  1.80000000000000e+02  1.56000000000000e+02   1.32615740597907e+00
-  1.80000000000000e+02  1.62000000000000e+02   1.32455464701927e+00
-  1.80000000000000e+02  1.68000000000000e+02   1.32351532205929e+00
-  1.80000000000000e+02  1.74000000000000e+02   1.32300404509157e+00
-  1.80000000000000e+02  1.80000000000000e+02   1.32300404509157e+00
+  1.80000000000000e+02  0.00000000000000e+00   2.21015766372861e+00
+  1.80000000000000e+02  6.00000000000000e+00   2.21015766372861e+00
+  1.80000000000000e+02  1.20000000000000e+01   2.20532355011662e+00
+  1.80000000000000e+02  1.80000000000000e+01   2.19592161997514e+00
+  1.80000000000000e+02  2.40000000000000e+01   2.18248627233706e+00
+  1.80000000000000e+02  3.00000000000000e+01   2.16581095676961e+00
+  1.80000000000000e+02  3.60000000000000e+01   2.14691437306624e+00
+  1.80000000000000e+02  4.20000000000000e+01   2.12697199525947e+00
+  1.80000000000000e+02  4.80000000000000e+01   2.10720789163254e+00
+  1.80000000000000e+02  5.40000000000000e+01   2.08875649381142e+00
+  1.80000000000000e+02  6.00000000000000e+01   2.07253282624300e+00
+  1.80000000000000e+02  6.60000000000000e+01   2.05914365121652e+00
+  1.80000000000000e+02  7.20000000000000e+01   2.04886295896277e+00
+  1.80000000000000e+02  7.80000000000000e+01   2.04166504421097e+00
+  1.80000000000000e+02  8.40000000000000e+01   2.03729923045461e+00
+  1.80000000000000e+02  9.00000000000000e+01   2.03537028560677e+00
+  1.80000000000000e+02  9.60000000000000e+01   2.03541880182495e+00
+  1.80000000000000e+02  1.02000000000000e+02   2.03697900585367e+00
+  1.80000000000000e+02  1.08000000000000e+02   2.03961871659703e+00
+  1.80000000000000e+02  1.14000000000000e+02   2.04295826913918e+00
+  1.80000000000000e+02  1.20000000000000e+02   2.04667993932734e+00
+  1.80000000000000e+02  1.26000000000000e+02   2.05052675118158e+00
+  1.80000000000000e+02  1.32000000000000e+02   2.05429664522352e+00
+  1.80000000000000e+02  1.38000000000000e+02   2.05783479342119e+00
+  1.80000000000000e+02  1.44000000000000e+02   2.06102580174268e+00
+  1.80000000000000e+02  1.50000000000000e+02   2.06378476271005e+00
+  1.80000000000000e+02  1.56000000000000e+02   2.06605079892692e+00
+  1.80000000000000e+02  1.62000000000000e+02   2.06778201361938e+00
+  1.80000000000000e+02  1.68000000000000e+02   2.06894976550347e+00
+  1.80000000000000e+02  1.74000000000000e+02   2.06953783570254e+00
+  1.80000000000000e+02  1.80000000000000e+02   2.06953783570254e+00

From 17d6bf5c63ad7c05a57efb24fdec1187860caaf9 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Mon, 15 Dec 2025 13:29:26 +0100
Subject: [PATCH 063/160] Make total_forces_same_step consistent

in proxy_stubs wrt other proxys
---
 misc_interfaces/stubs/colvarproxy_stub.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/misc_interfaces/stubs/colvarproxy_stub.cpp b/misc_interfaces/stubs/colvarproxy_stub.cpp
index df2daabd7..c262caec8 100644
--- a/misc_interfaces/stubs/colvarproxy_stub.cpp
+++ b/misc_interfaces/stubs/colvarproxy_stub.cpp
@@ -74,7 +74,7 @@ bool colvarproxy_stub::total_forces_enabled() const
 
 bool colvarproxy_stub::total_forces_same_step() const
 {
-  return total_force_requested;
+  return true;
 }
 
 

From f9916a1e254782261469f2e25002d6c63638f58a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Mon, 15 Dec 2025 13:30:01 +0100
Subject: [PATCH 064/160] Remove redundant gradient tests

---
 tests/eulerangles_ext.in | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/tests/eulerangles_ext.in b/tests/eulerangles_ext.in
index e05ac7bd2..bcac27a14 100644
--- a/tests/eulerangles_ext.in
+++ b/tests/eulerangles_ext.in
@@ -9,7 +9,6 @@ colvar {
     extendedLangevinDamping 0.0 # suppress random friction term
 
     eulerTheta {
-        debugGradients on
         atoms {
             indexGroup RMSD_atoms
         }
@@ -28,7 +27,6 @@ colvar {
     extendedLangevinDamping 0.0 # suppress random friction term
 
     eulerPhi {
-        debugGradients on
         atoms {
             indexGroup RMSD_atoms
         }
@@ -47,7 +45,6 @@ colvar {
 
     outputAppliedForce on
     eulerPsi {
-        debugGradients on
         atoms {
             indexGroup RMSD_atoms
         }

From c2164ff64daf131ee521d3191d76bcc051436cf5 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 17 Dec 2025 19:50:56 +0100
Subject: [PATCH 065/160] Improve poisson_integrator by adding CLI flags

uses CLI11.hpp, now we need to find a common place in the tree to share it with other tools

also fixes Doxygen comments are noted by Haochuan
---
 colvartools/CLI11.hpp              | 11527 +++++++++++++++++++++++++++
 colvartools/poisson_integrator.cpp |    67 +-
 src/colvarbias_alb.h               |     4 +-
 src/colvargrid_def.h               |     4 +
 src/colvargrid_integrate.h         |     4 +-
 5 files changed, 11567 insertions(+), 39 deletions(-)
 create mode 100644 colvartools/CLI11.hpp

diff --git a/colvartools/CLI11.hpp b/colvartools/CLI11.hpp
new file mode 100644
index 000000000..9fa9cc026
--- /dev/null
+++ b/colvartools/CLI11.hpp
@@ -0,0 +1,11527 @@
+// CLI11: Version 2.5.0
+// Originally designed by Henry Schreiner
+// https://github.com/CLIUtils/CLI11
+//
+// This is a standalone header file generated by MakeSingleHeader.py in CLI11/scripts
+// from: v2.5.0
+//
+// CLI11 2.5.0 Copyright (c) 2017-2025 University of Cincinnati, developed by Henry
+// Schreiner under NSF AWARD 1414736. All rights reserved.
+//
+// Redistribution and use in source and binary forms of CLI11, with or without
+// modification, are permitted provided that the following conditions are met:
+//
+// 1. Redistributions of source code must retain the above copyright notice, this
+//    list of conditions and the following disclaimer.
+// 2. Redistributions in binary form must reproduce the above copyright notice,
+//    this list of conditions and the following disclaimer in the documentation
+//    and/or other materials provided with the distribution.
+// 3. Neither the name of the copyright holder nor the names of its contributors
+//    may be used to endorse or promote products derived from this software without
+//    specific prior written permission.
+//
+// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
+// ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
+// WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+// DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR
+// ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+// (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+// LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON
+// ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
+// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+
+#pragma once
+
+// Standard combined includes:
+#include <algorithm>
+#include <array>
+#include <cctype>
+#include <clocale>
+#include <cmath>
+#include <cstdint>
+#include <cstdlib>
+#include <cstring>
+#include <cwchar>
+#include <exception>
+#include <fstream>
+#include <functional>
+#include <iomanip>
+#include <iostream>
+#include <iterator>
+#include <limits>
+#include <locale>
+#include <map>
+#include <memory>
+#include <numeric>
+#include <set>
+#include <sstream>
+#include <stdexcept>
+#include <string>
+#include <tuple>
+#include <type_traits>
+#include <utility>
+#include <vector>
+
+
+#define CLI11_VERSION_MAJOR 2
+#define CLI11_VERSION_MINOR 5
+#define CLI11_VERSION_PATCH 0
+#define CLI11_VERSION "2.5.0"
+
+
+
+
+// The following version macro is very similar to the one in pybind11
+#if !(defined(_MSC_VER) && __cplusplus == 199711L) && !defined(__INTEL_COMPILER)
+#if __cplusplus >= 201402L
+#define CLI11_CPP14
+#if __cplusplus >= 201703L
+#define CLI11_CPP17
+#if __cplusplus > 201703L
+#define CLI11_CPP20
+#if __cplusplus > 202002L
+#define CLI11_CPP23
+#if __cplusplus > 202302L
+#define CLI11_CPP26
+#endif
+#endif
+#endif
+#endif
+#endif
+#elif defined(_MSC_VER) && __cplusplus == 199711L
+// MSVC sets _MSVC_LANG rather than __cplusplus (supposedly until the standard was fully implemented)
+// Unless you use the /Zc:__cplusplus flag on Visual Studio 2017 15.7 Preview 3 or newer
+#if _MSVC_LANG >= 201402L
+#define CLI11_CPP14
+#if _MSVC_LANG > 201402L && _MSC_VER >= 1910
+#define CLI11_CPP17
+#if _MSVC_LANG > 201703L && _MSC_VER >= 1910
+#define CLI11_CPP20
+#if _MSVC_LANG > 202002L && _MSC_VER >= 1922
+#define CLI11_CPP23
+#endif
+#endif
+#endif
+#endif
+#endif
+
+#if defined(CLI11_CPP14)
+#define CLI11_DEPRECATED(reason) [[deprecated(reason)]]
+#elif defined(_MSC_VER)
+#define CLI11_DEPRECATED(reason) __declspec(deprecated(reason))
+#else
+#define CLI11_DEPRECATED(reason) __attribute__((deprecated(reason)))
+#endif
+
+// GCC < 10 doesn't ignore this in unevaluated contexts
+#if !defined(CLI11_CPP17) ||                                                                                           \
+    (defined(__GNUC__) && !defined(__llvm__) && !defined(__INTEL_COMPILER) && __GNUC__ < 10 && __GNUC__ > 4)
+#define CLI11_NODISCARD
+#else
+#define CLI11_NODISCARD [[nodiscard]]
+#endif
+
+/** detection of rtti */
+#ifndef CLI11_USE_STATIC_RTTI
+#if (defined(_HAS_STATIC_RTTI) && _HAS_STATIC_RTTI)
+#define CLI11_USE_STATIC_RTTI 1
+#elif defined(__cpp_rtti)
+#if (defined(_CPPRTTI) && _CPPRTTI == 0)
+#define CLI11_USE_STATIC_RTTI 1
+#else
+#define CLI11_USE_STATIC_RTTI 0
+#endif
+#elif (defined(__GCC_RTTI) && __GXX_RTTI)
+#define CLI11_USE_STATIC_RTTI 0
+#else
+#define CLI11_USE_STATIC_RTTI 1
+#endif
+#endif
+
+/** <filesystem> availability */
+#if defined CLI11_CPP17 && defined __has_include && !defined CLI11_HAS_FILESYSTEM
+#if __has_include(<filesystem>)
+// Filesystem cannot be used if targeting macOS < 10.15
+#if defined __MAC_OS_X_VERSION_MIN_REQUIRED && __MAC_OS_X_VERSION_MIN_REQUIRED < 101500
+#define CLI11_HAS_FILESYSTEM 0
+#elif defined(__wasi__)
+// As of wasi-sdk-14, filesystem is not implemented
+#define CLI11_HAS_FILESYSTEM 0
+#else
+#include <filesystem>
+#if defined __cpp_lib_filesystem && __cpp_lib_filesystem >= 201703
+#if defined _GLIBCXX_RELEASE && _GLIBCXX_RELEASE >= 9
+#define CLI11_HAS_FILESYSTEM 1
+#elif defined(__GLIBCXX__)
+// if we are using gcc and Version <9 default to no filesystem
+#define CLI11_HAS_FILESYSTEM 0
+#else
+#define CLI11_HAS_FILESYSTEM 1
+#endif
+#else
+#define CLI11_HAS_FILESYSTEM 0
+#endif
+#endif
+#endif
+#endif
+
+/** <codecvt> availability */
+#if !defined(CLI11_CPP26) && !defined(CLI11_HAS_CODECVT)
+#if defined(__GNUC__) && !defined(__llvm__) && !defined(__INTEL_COMPILER) && __GNUC__ < 5
+#define CLI11_HAS_CODECVT 0
+#else
+#define CLI11_HAS_CODECVT 1
+#include <codecvt>
+#endif
+#else
+#if defined(CLI11_HAS_CODECVT)
+#if CLI11_HAS_CODECVT > 0
+#include <codecvt>
+#endif
+#else
+#define CLI11_HAS_CODECVT 0
+#endif
+#endif
+
+/** disable deprecations */
+#if defined(__GNUC__)  // GCC or clang
+#define CLI11_DIAGNOSTIC_PUSH _Pragma("GCC diagnostic push")
+#define CLI11_DIAGNOSTIC_POP _Pragma("GCC diagnostic pop")
+
+#define CLI11_DIAGNOSTIC_IGNORE_DEPRECATED _Pragma("GCC diagnostic ignored \"-Wdeprecated-declarations\"")
+
+#elif defined(_MSC_VER)
+#define CLI11_DIAGNOSTIC_PUSH __pragma(warning(push))
+#define CLI11_DIAGNOSTIC_POP __pragma(warning(pop))
+
+#define CLI11_DIAGNOSTIC_IGNORE_DEPRECATED __pragma(warning(disable : 4996))
+
+#else
+#define CLI11_DIAGNOSTIC_PUSH
+#define CLI11_DIAGNOSTIC_POP
+
+#define CLI11_DIAGNOSTIC_IGNORE_DEPRECATED
+
+#endif
+
+/** Inline macro **/
+#ifdef CLI11_COMPILE
+#define CLI11_INLINE
+#else
+#define CLI11_INLINE inline
+#endif
+
+
+
+#if defined CLI11_HAS_FILESYSTEM && CLI11_HAS_FILESYSTEM > 0
+#include <filesystem>  // NOLINT(build/include)
+#else
+#include <sys/stat.h>
+#include <sys/types.h>
+#endif
+
+
+
+
+#ifdef CLI11_CPP17
+#include <string_view>
+#endif  // CLI11_CPP17
+
+#if defined CLI11_HAS_FILESYSTEM && CLI11_HAS_FILESYSTEM > 0
+#include <filesystem>
+#include <string_view>  // NOLINT(build/include)
+#endif                  // CLI11_HAS_FILESYSTEM
+
+
+
+#if defined(_WIN32)
+#if !(defined(_AMD64_) || defined(_X86_) || defined(_ARM_))
+#if defined(__amd64__) || defined(__amd64) || defined(__x86_64__) || defined(__x86_64) || defined(_M_X64) ||           \
+    defined(_M_AMD64)
+#define _AMD64_
+#elif defined(i386) || defined(__i386) || defined(__i386__) || defined(__i386__) || defined(_M_IX86)
+#define _X86_
+#elif defined(__arm__) || defined(_M_ARM) || defined(_M_ARMT)
+#define _ARM_
+#elif defined(__aarch64__) || defined(_M_ARM64)
+#define _ARM64_
+#elif defined(_M_ARM64EC)
+#define _ARM64EC_
+#endif
+#endif
+
+// first
+#ifndef NOMINMAX
+// if NOMINMAX is already defined we don't want to mess with that either way
+#define NOMINMAX
+#include <windef.h>
+#undef NOMINMAX
+#else
+#include <windef.h>
+#endif
+
+// second
+#include <winbase.h>
+// third
+#include <processthreadsapi.h>
+#include <shellapi.h>
+#endif
+
+
+namespace CLI {
+
+
+/// Convert a wide string to a narrow string.
+CLI11_INLINE std::string narrow(const std::wstring &str);
+CLI11_INLINE std::string narrow(const wchar_t *str);
+CLI11_INLINE std::string narrow(const wchar_t *str, std::size_t size);
+
+/// Convert a narrow string to a wide string.
+CLI11_INLINE std::wstring widen(const std::string &str);
+CLI11_INLINE std::wstring widen(const char *str);
+CLI11_INLINE std::wstring widen(const char *str, std::size_t size);
+
+#ifdef CLI11_CPP17
+CLI11_INLINE std::string narrow(std::wstring_view str);
+CLI11_INLINE std::wstring widen(std::string_view str);
+#endif  // CLI11_CPP17
+
+#if defined CLI11_HAS_FILESYSTEM && CLI11_HAS_FILESYSTEM > 0
+/// Convert a char-string to a native path correctly.
+CLI11_INLINE std::filesystem::path to_path(std::string_view str);
+#endif  // CLI11_HAS_FILESYSTEM
+
+
+
+
+namespace detail {
+
+#if !CLI11_HAS_CODECVT
+/// Attempt to set one of the acceptable unicode locales for conversion
+CLI11_INLINE void set_unicode_locale() {
+    static const std::array<const char *, 3> unicode_locales{{"C.UTF-8", "en_US.UTF-8", ".UTF-8"}};
+
+    for(const auto &locale_name : unicode_locales) {
+        if(std::setlocale(LC_ALL, locale_name) != nullptr) {
+            return;
+        }
+    }
+    throw std::runtime_error("CLI::narrow: could not set locale to C.UTF-8");
+}
+
+template <typename F> struct scope_guard_t {
+    F closure;
+
+    explicit scope_guard_t(F closure_) : closure(closure_) {}
+    ~scope_guard_t() { closure(); }
+};
+
+template <typename F> CLI11_NODISCARD CLI11_INLINE scope_guard_t<F> scope_guard(F &&closure) {
+    return scope_guard_t<F>{std::forward<F>(closure)};
+}
+
+#endif  // !CLI11_HAS_CODECVT
+
+CLI11_DIAGNOSTIC_PUSH
+CLI11_DIAGNOSTIC_IGNORE_DEPRECATED
+
+CLI11_INLINE std::string narrow_impl(const wchar_t *str, std::size_t str_size) {
+#if CLI11_HAS_CODECVT
+#ifdef _WIN32
+    return std::wstring_convert<std::codecvt_utf8_utf16<wchar_t>>().to_bytes(str, str + str_size);
+
+#else
+    return std::wstring_convert<std::codecvt_utf8<wchar_t>>().to_bytes(str, str + str_size);
+
+#endif  // _WIN32
+#else   // CLI11_HAS_CODECVT
+    (void)str_size;
+    std::mbstate_t state = std::mbstate_t();
+    const wchar_t *it = str;
+
+    std::string old_locale = std::setlocale(LC_ALL, nullptr);
+    auto sg = scope_guard([&] { std::setlocale(LC_ALL, old_locale.c_str()); });
+    set_unicode_locale();
+
+    std::size_t new_size = std::wcsrtombs(nullptr, &it, 0, &state);
+    if(new_size == static_cast<std::size_t>(-1)) {
+        throw std::runtime_error("CLI::narrow: conversion error in std::wcsrtombs at offset " +
+                                 std::to_string(it - str));
+    }
+    std::string result(new_size, '\0');
+    std::wcsrtombs(const_cast<char *>(result.data()), &str, new_size, &state);
+
+    return result;
+
+#endif  // CLI11_HAS_CODECVT
+}
+
+CLI11_INLINE std::wstring widen_impl(const char *str, std::size_t str_size) {
+#if CLI11_HAS_CODECVT
+#ifdef _WIN32
+    return std::wstring_convert<std::codecvt_utf8_utf16<wchar_t>>().from_bytes(str, str + str_size);
+
+#else
+    return std::wstring_convert<std::codecvt_utf8<wchar_t>>().from_bytes(str, str + str_size);
+
+#endif  // _WIN32
+#else   // CLI11_HAS_CODECVT
+    (void)str_size;
+    std::mbstate_t state = std::mbstate_t();
+    const char *it = str;
+
+    std::string old_locale = std::setlocale(LC_ALL, nullptr);
+    auto sg = scope_guard([&] { std::setlocale(LC_ALL, old_locale.c_str()); });
+    set_unicode_locale();
+
+    std::size_t new_size = std::mbsrtowcs(nullptr, &it, 0, &state);
+    if(new_size == static_cast<std::size_t>(-1)) {
+        throw std::runtime_error("CLI::widen: conversion error in std::mbsrtowcs at offset " +
+                                 std::to_string(it - str));
+    }
+    std::wstring result(new_size, L'\0');
+    std::mbsrtowcs(const_cast<wchar_t *>(result.data()), &str, new_size, &state);
+
+    return result;
+
+#endif  // CLI11_HAS_CODECVT
+}
+
+CLI11_DIAGNOSTIC_POP
+
+}  // namespace detail
+
+CLI11_INLINE std::string narrow(const wchar_t *str, std::size_t str_size) { return detail::narrow_impl(str, str_size); }
+CLI11_INLINE std::string narrow(const std::wstring &str) { return detail::narrow_impl(str.data(), str.size()); }
+// Flawfinder: ignore
+CLI11_INLINE std::string narrow(const wchar_t *str) { return detail::narrow_impl(str, std::wcslen(str)); }
+
+CLI11_INLINE std::wstring widen(const char *str, std::size_t str_size) { return detail::widen_impl(str, str_size); }
+CLI11_INLINE std::wstring widen(const std::string &str) { return detail::widen_impl(str.data(), str.size()); }
+// Flawfinder: ignore
+CLI11_INLINE std::wstring widen(const char *str) { return detail::widen_impl(str, std::strlen(str)); }
+
+#ifdef CLI11_CPP17
+CLI11_INLINE std::string narrow(std::wstring_view str) { return detail::narrow_impl(str.data(), str.size()); }
+CLI11_INLINE std::wstring widen(std::string_view str) { return detail::widen_impl(str.data(), str.size()); }
+#endif  // CLI11_CPP17
+
+#if defined CLI11_HAS_FILESYSTEM && CLI11_HAS_FILESYSTEM > 0
+CLI11_INLINE std::filesystem::path to_path(std::string_view str) {
+    return std::filesystem::path{
+#ifdef _WIN32
+        widen(str)
+#else
+        str
+#endif  // _WIN32
+    };
+}
+#endif  // CLI11_HAS_FILESYSTEM
+
+
+
+
+namespace detail {
+#ifdef _WIN32
+/// Decode and return UTF-8 argv from GetCommandLineW.
+CLI11_INLINE std::vector<std::string> compute_win32_argv();
+#endif
+}  // namespace detail
+
+
+
+namespace detail {
+
+#ifdef _WIN32
+CLI11_INLINE std::vector<std::string> compute_win32_argv() {
+    std::vector<std::string> result;
+    int argc = 0;
+
+    auto deleter = [](wchar_t **ptr) { LocalFree(ptr); };
+    // NOLINTBEGIN(*-avoid-c-arrays)
+    auto wargv = std::unique_ptr<wchar_t *[], decltype(deleter)>(CommandLineToArgvW(GetCommandLineW(), &argc), deleter);
+    // NOLINTEND(*-avoid-c-arrays)
+
+    if(wargv == nullptr) {
+        throw std::runtime_error("CommandLineToArgvW failed with code " + std::to_string(GetLastError()));
+    }
+
+    result.reserve(static_cast<size_t>(argc));
+    for(size_t i = 0; i < static_cast<size_t>(argc); ++i) {
+        result.push_back(narrow(wargv[i]));
+    }
+
+    return result;
+}
+#endif
+
+}  // namespace detail
+
+
+
+
+/// Include the items in this namespace to get free conversion of enums to/from streams.
+/// (This is available inside CLI as well, so CLI11 will use this without a using statement).
+namespace enums {
+
+/// output streaming for enumerations
+template <typename T, typename = typename std::enable_if<std::is_enum<T>::value>::type>
+std::ostream &operator<<(std::ostream &in, const T &item) {
+    // make sure this is out of the detail namespace otherwise it won't be found when needed
+    return in << static_cast<typename std::underlying_type<T>::type>(item);
+}
+
+}  // namespace enums
+
+/// Export to CLI namespace
+using enums::operator<<;
+
+namespace detail {
+/// a constant defining an expected max vector size defined to be a big number that could be multiplied by 4 and not
+/// produce overflow for some expected uses
+constexpr int expected_max_vector_size{1 << 29};
+// Based on http://stackoverflow.com/questions/236129/split-a-string-in-c
+/// Split a string by a delim
+CLI11_INLINE std::vector<std::string> split(const std::string &s, char delim);
+
+/// Simple function to join a string
+template <typename T> std::string join(const T &v, std::string delim = ",") {
+    std::ostringstream s;
+    auto beg = std::begin(v);
+    auto end = std::end(v);
+    if(beg != end)
+        s << *beg++;
+    while(beg != end) {
+        s << delim << *beg++;
+    }
+    auto rval = s.str();
+    if(!rval.empty() && delim.size() == 1 && rval.back() == delim[0]) {
+        // remove trailing delimiter if the last entry was empty
+        rval.pop_back();
+    }
+    return rval;
+}
+
+/// Simple function to join a string from processed elements
+template <typename T,
+          typename Callable,
+          typename = typename std::enable_if<!std::is_constructible<std::string, Callable>::value>::type>
+std::string join(const T &v, Callable func, std::string delim = ",") {
+    std::ostringstream s;
+    auto beg = std::begin(v);
+    auto end = std::end(v);
+    auto loc = s.tellp();
+    while(beg != end) {
+        auto nloc = s.tellp();
+        if(nloc > loc) {
+            s << delim;
+            loc = nloc;
+        }
+        s << func(*beg++);
+    }
+    return s.str();
+}
+
+/// Join a string in reverse order
+template <typename T> std::string rjoin(const T &v, std::string delim = ",") {
+    std::ostringstream s;
+    for(std::size_t start = 0; start < v.size(); start++) {
+        if(start > 0)
+            s << delim;
+        s << v[v.size() - start - 1];
+    }
+    return s.str();
+}
+
+// Based roughly on http://stackoverflow.com/questions/25829143/c-trim-whitespace-from-a-string
+
+/// Trim whitespace from left of string
+CLI11_INLINE std::string &ltrim(std::string &str);
+
+/// Trim anything from left of string
+CLI11_INLINE std::string &ltrim(std::string &str, const std::string &filter);
+
+/// Trim whitespace from right of string
+CLI11_INLINE std::string &rtrim(std::string &str);
+
+/// Trim anything from right of string
+CLI11_INLINE std::string &rtrim(std::string &str, const std::string &filter);
+
+/// Trim whitespace from string
+inline std::string &trim(std::string &str) { return ltrim(rtrim(str)); }
+
+/// Trim anything from string
+inline std::string &trim(std::string &str, const std::string filter) { return ltrim(rtrim(str, filter), filter); }
+
+/// Make a copy of the string and then trim it
+inline std::string trim_copy(const std::string &str) {
+    std::string s = str;
+    return trim(s);
+}
+
+/// remove quotes at the front and back of a string either '"' or '\''
+CLI11_INLINE std::string &remove_quotes(std::string &str);
+
+/// remove quotes from all elements of a string vector and process escaped components
+CLI11_INLINE void remove_quotes(std::vector<std::string> &args);
+
+/// Add a leader to the beginning of all new lines (nothing is added
+/// at the start of the first line). `"; "` would be for ini files
+///
+/// Can't use Regex, or this would be a subs.
+CLI11_INLINE std::string fix_newlines(const std::string &leader, std::string input);
+
+/// Make a copy of the string and then trim it, any filter string can be used (any char in string is filtered)
+inline std::string trim_copy(const std::string &str, const std::string &filter) {
+    std::string s = str;
+    return trim(s, filter);
+}
+
+/// Print subcommand aliases
+CLI11_INLINE std::ostream &format_aliases(std::ostream &out, const std::vector<std::string> &aliases, std::size_t wid);
+
+/// Verify the first character of an option
+/// - is a trigger character, ! has special meaning and new lines would just be annoying to deal with
+template <typename T> bool valid_first_char(T c) {
+    return ((c != '-') && (static_cast<unsigned char>(c) > 33));  // space and '!' not allowed
+}
+
+/// Verify following characters of an option
+template <typename T> bool valid_later_char(T c) {
+    // = and : are value separators, { has special meaning for option defaults,
+    // and control codes other than tab would just be annoying to deal with in many places allowing space here has too
+    // much potential for inadvertent entry errors and bugs
+    return ((c != '=') && (c != ':') && (c != '{') && ((static_cast<unsigned char>(c) > 32) || c == '\t'));
+}
+
+/// Verify an option/subcommand name
+CLI11_INLINE bool valid_name_string(const std::string &str);
+
+/// Verify an app name
+inline bool valid_alias_name_string(const std::string &str) {
+    static const std::string badChars(std::string("\n") + '\0');
+    return (str.find_first_of(badChars) == std::string::npos);
+}
+
+/// check if a string is a container segment separator (empty or "%%")
+inline bool is_separator(const std::string &str) {
+    static const std::string sep("%%");
+    return (str.empty() || str == sep);
+}
+
+/// Verify that str consists of letters only
+inline bool isalpha(const std::string &str) {
+    return std::all_of(str.begin(), str.end(), [](char c) { return std::isalpha(c, std::locale()); });
+}
+
+/// Return a lower case version of a string
+inline std::string to_lower(std::string str) {
+    std::transform(std::begin(str), std::end(str), std::begin(str), [](const std::string::value_type &x) {
+        return std::tolower(x, std::locale());
+    });
+    return str;
+}
+
+/// remove underscores from a string
+inline std::string remove_underscore(std::string str) {
+    str.erase(std::remove(std::begin(str), std::end(str), '_'), std::end(str));
+    return str;
+}
+
+/// Find and replace a substring with another substring
+CLI11_INLINE std::string find_and_replace(std::string str, std::string from, std::string to);
+
+/// check if the flag definitions has possible false flags
+inline bool has_default_flag_values(const std::string &flags) {
+    return (flags.find_first_of("{!") != std::string::npos);
+}
+
+CLI11_INLINE void remove_default_flag_values(std::string &flags);
+
+/// Check if a string is a member of a list of strings and optionally ignore case or ignore underscores
+CLI11_INLINE std::ptrdiff_t find_member(std::string name,
+                                        const std::vector<std::string> names,
+                                        bool ignore_case = false,
+                                        bool ignore_underscore = false);
+
+/// Find a trigger string and call a modify callable function that takes the current string and starting position of the
+/// trigger and returns the position in the string to search for the next trigger string
+template <typename Callable> inline std::string find_and_modify(std::string str, std::string trigger, Callable modify) {
+    std::size_t start_pos = 0;
+    while((start_pos = str.find(trigger, start_pos)) != std::string::npos) {
+        start_pos = modify(str, start_pos);
+    }
+    return str;
+}
+
+/// close a sequence of characters indicated by a closure character.  Brackets allows sub sequences
+/// recognized bracket sequences include "'`[(<{  other closure characters are assumed to be literal strings
+CLI11_INLINE std::size_t close_sequence(const std::string &str, std::size_t start, char closure_char);
+
+/// Split a string '"one two" "three"' into 'one two', 'three'
+/// Quote characters can be ` ' or " or bracket characters [{(< with matching to the matching bracket
+CLI11_INLINE std::vector<std::string> split_up(std::string str, char delimiter = '\0');
+
+/// get the value of an environmental variable or empty string if empty
+CLI11_INLINE std::string get_environment_value(const std::string &env_name);
+
+/// This function detects an equal or colon followed by an escaped quote after an argument
+/// then modifies the string to replace the equality with a space.  This is needed
+/// to allow the split up function to work properly and is intended to be used with the find_and_modify function
+/// the return value is the offset+1 which is required by the find_and_modify function.
+CLI11_INLINE std::size_t escape_detect(std::string &str, std::size_t offset);
+
+/// @brief  detect if a string has escapable characters
+/// @param str the string to do the detection on
+/// @return true if the string has escapable characters
+CLI11_INLINE bool has_escapable_character(const std::string &str);
+
+/// @brief escape all escapable characters
+/// @param str the string to escape
+/// @return a string with the escapable characters escaped with '\'
+CLI11_INLINE std::string add_escaped_characters(const std::string &str);
+
+/// @brief replace the escaped characters with their equivalent
+CLI11_INLINE std::string remove_escaped_characters(const std::string &str);
+
+/// generate a string with all non printable characters escaped to hex codes
+CLI11_INLINE std::string binary_escape_string(const std::string &string_to_escape);
+
+CLI11_INLINE bool is_binary_escaped_string(const std::string &escaped_string);
+
+/// extract an escaped binary_string
+CLI11_INLINE std::string extract_binary_string(const std::string &escaped_string);
+
+/// process a quoted string, remove the quotes and if appropriate handle escaped characters
+CLI11_INLINE bool process_quoted_string(std::string &str, char string_char = '\"', char literal_char = '\'');
+
+/// This function formats the given text as a paragraph with fixed width and applies correct line wrapping
+/// with a custom line prefix. The paragraph will get streamed to the given ostream.
+CLI11_INLINE std::ostream &streamOutAsParagraph(std::ostream &out,
+                                                const std::string &text,
+                                                std::size_t paragraphWidth,
+                                                const std::string &linePrefix = "",
+                                                bool skipPrefixOnFirstLine = false);
+
+}  // namespace detail
+
+
+
+
+namespace detail {
+CLI11_INLINE std::vector<std::string> split(const std::string &s, char delim) {
+    std::vector<std::string> elems;
+    // Check to see if empty string, give consistent result
+    if(s.empty()) {
+        elems.emplace_back();
+    } else {
+        std::stringstream ss;
+        ss.str(s);
+        std::string item;
+        while(std::getline(ss, item, delim)) {
+            elems.push_back(item);
+        }
+    }
+    return elems;
+}
+
+CLI11_INLINE std::string &ltrim(std::string &str) {
+    auto it = std::find_if(str.begin(), str.end(), [](char ch) { return !std::isspace<char>(ch, std::locale()); });
+    str.erase(str.begin(), it);
+    return str;
+}
+
+CLI11_INLINE std::string &ltrim(std::string &str, const std::string &filter) {
+    auto it = std::find_if(str.begin(), str.end(), [&filter](char ch) { return filter.find(ch) == std::string::npos; });
+    str.erase(str.begin(), it);
+    return str;
+}
+
+CLI11_INLINE std::string &rtrim(std::string &str) {
+    auto it = std::find_if(str.rbegin(), str.rend(), [](char ch) { return !std::isspace<char>(ch, std::locale()); });
+    str.erase(it.base(), str.end());
+    return str;
+}
+
+CLI11_INLINE std::string &rtrim(std::string &str, const std::string &filter) {
+    auto it =
+        std::find_if(str.rbegin(), str.rend(), [&filter](char ch) { return filter.find(ch) == std::string::npos; });
+    str.erase(it.base(), str.end());
+    return str;
+}
+
+CLI11_INLINE std::string &remove_quotes(std::string &str) {
+    if(str.length() > 1 && (str.front() == '"' || str.front() == '\'' || str.front() == '`')) {
+        if(str.front() == str.back()) {
+            str.pop_back();
+            str.erase(str.begin(), str.begin() + 1);
+        }
+    }
+    return str;
+}
+
+CLI11_INLINE std::string &remove_outer(std::string &str, char key) {
+    if(str.length() > 1 && (str.front() == key)) {
+        if(str.front() == str.back()) {
+            str.pop_back();
+            str.erase(str.begin(), str.begin() + 1);
+        }
+    }
+    return str;
+}
+
+CLI11_INLINE std::string fix_newlines(const std::string &leader, std::string input) {
+    std::string::size_type n = 0;
+    while(n != std::string::npos && n < input.size()) {
+        n = input.find('\n', n);
+        if(n != std::string::npos) {
+            input = input.substr(0, n + 1) + leader + input.substr(n + 1);
+            n += leader.size();
+        }
+    }
+    return input;
+}
+
+CLI11_INLINE std::ostream &format_aliases(std::ostream &out, const std::vector<std::string> &aliases, std::size_t wid) {
+    if(!aliases.empty()) {
+        out << std::setw(static_cast<int>(wid)) << "     aliases: ";
+        bool front = true;
+        for(const auto &alias : aliases) {
+            if(!front) {
+                out << ", ";
+            } else {
+                front = false;
+            }
+            out << detail::fix_newlines("              ", alias);
+        }
+        out << "\n";
+    }
+    return out;
+}
+
+CLI11_INLINE bool valid_name_string(const std::string &str) {
+    if(str.empty() || !valid_first_char(str[0])) {
+        return false;
+    }
+    auto e = str.end();
+    for(auto c = str.begin() + 1; c != e; ++c)
+        if(!valid_later_char(*c))
+            return false;
+    return true;
+}
+
+CLI11_INLINE std::string find_and_replace(std::string str, std::string from, std::string to) {
+
+    std::size_t start_pos = 0;
+
+    while((start_pos = str.find(from, start_pos)) != std::string::npos) {
+        str.replace(start_pos, from.length(), to);
+        start_pos += to.length();
+    }
+
+    return str;
+}
+
+CLI11_INLINE void remove_default_flag_values(std::string &flags) {
+    auto loc = flags.find_first_of('{', 2);
+    while(loc != std::string::npos) {
+        auto finish = flags.find_first_of("},", loc + 1);
+        if((finish != std::string::npos) && (flags[finish] == '}')) {
+            flags.erase(flags.begin() + static_cast<std::ptrdiff_t>(loc),
+                        flags.begin() + static_cast<std::ptrdiff_t>(finish) + 1);
+        }
+        loc = flags.find_first_of('{', loc + 1);
+    }
+    flags.erase(std::remove(flags.begin(), flags.end(), '!'), flags.end());
+}
+
+CLI11_INLINE std::ptrdiff_t
+find_member(std::string name, const std::vector<std::string> names, bool ignore_case, bool ignore_underscore) {
+    auto it = std::end(names);
+    if(ignore_case) {
+        if(ignore_underscore) {
+            name = detail::to_lower(detail::remove_underscore(name));
+            it = std::find_if(std::begin(names), std::end(names), [&name](std::string local_name) {
+                return detail::to_lower(detail::remove_underscore(local_name)) == name;
+            });
+        } else {
+            name = detail::to_lower(name);
+            it = std::find_if(std::begin(names), std::end(names), [&name](std::string local_name) {
+                return detail::to_lower(local_name) == name;
+            });
+        }
+
+    } else if(ignore_underscore) {
+        name = detail::remove_underscore(name);
+        it = std::find_if(std::begin(names), std::end(names), [&name](std::string local_name) {
+            return detail::remove_underscore(local_name) == name;
+        });
+    } else {
+        it = std::find(std::begin(names), std::end(names), name);
+    }
+
+    return (it != std::end(names)) ? (it - std::begin(names)) : (-1);
+}
+
+static const std::string escapedChars("\b\t\n\f\r\"\\");
+static const std::string escapedCharsCode("btnfr\"\\");
+static const std::string bracketChars{"\"'`[(<{"};
+static const std::string matchBracketChars("\"'`])>}");
+
+CLI11_INLINE bool has_escapable_character(const std::string &str) {
+    return (str.find_first_of(escapedChars) != std::string::npos);
+}
+
+CLI11_INLINE std::string add_escaped_characters(const std::string &str) {
+    std::string out;
+    out.reserve(str.size() + 4);
+    for(char s : str) {
+        auto sloc = escapedChars.find_first_of(s);
+        if(sloc != std::string::npos) {
+            out.push_back('\\');
+            out.push_back(escapedCharsCode[sloc]);
+        } else {
+            out.push_back(s);
+        }
+    }
+    return out;
+}
+
+CLI11_INLINE std::uint32_t hexConvert(char hc) {
+    int hcode{0};
+    if(hc >= '0' && hc <= '9') {
+        hcode = (hc - '0');
+    } else if(hc >= 'A' && hc <= 'F') {
+        hcode = (hc - 'A' + 10);
+    } else if(hc >= 'a' && hc <= 'f') {
+        hcode = (hc - 'a' + 10);
+    } else {
+        hcode = -1;
+    }
+    return static_cast<uint32_t>(hcode);
+}
+
+CLI11_INLINE char make_char(std::uint32_t code) { return static_cast<char>(static_cast<unsigned char>(code)); }
+
+CLI11_INLINE void append_codepoint(std::string &str, std::uint32_t code) {
+    if(code < 0x80) {  // ascii code equivalent
+        str.push_back(static_cast<char>(code));
+    } else if(code < 0x800) {  // \u0080 to \u07FF
+        // 110yyyyx 10xxxxxx; 0x3f == 0b0011'1111
+        str.push_back(make_char(0xC0 | code >> 6));
+        str.push_back(make_char(0x80 | (code & 0x3F)));
+    } else if(code < 0x10000) {  // U+0800...U+FFFF
+        if(0xD800 <= code && code <= 0xDFFF) {
+            throw std::invalid_argument("[0xD800, 0xDFFF] are not valid UTF-8.");
+        }
+        // 1110yyyy 10yxxxxx 10xxxxxx
+        str.push_back(make_char(0xE0 | code >> 12));
+        str.push_back(make_char(0x80 | (code >> 6 & 0x3F)));
+        str.push_back(make_char(0x80 | (code & 0x3F)));
+    } else if(code < 0x110000) {  // U+010000 ... U+10FFFF
+        // 11110yyy 10yyxxxx 10xxxxxx 10xxxxxx
+        str.push_back(make_char(0xF0 | code >> 18));
+        str.push_back(make_char(0x80 | (code >> 12 & 0x3F)));
+        str.push_back(make_char(0x80 | (code >> 6 & 0x3F)));
+        str.push_back(make_char(0x80 | (code & 0x3F)));
+    }
+}
+
+CLI11_INLINE std::string remove_escaped_characters(const std::string &str) {
+
+    std::string out;
+    out.reserve(str.size());
+    for(auto loc = str.begin(); loc < str.end(); ++loc) {
+        if(*loc == '\\') {
+            if(str.end() - loc < 2) {
+                throw std::invalid_argument("invalid escape sequence " + str);
+            }
+            auto ecloc = escapedCharsCode.find_first_of(*(loc + 1));
+            if(ecloc != std::string::npos) {
+                out.push_back(escapedChars[ecloc]);
+                ++loc;
+            } else if(*(loc + 1) == 'u') {
+                // must have 4 hex characters
+                if(str.end() - loc < 6) {
+                    throw std::invalid_argument("unicode sequence must have 4 hex codes " + str);
+                }
+                std::uint32_t code{0};
+                std::uint32_t mplier{16 * 16 * 16};
+                for(int ii = 2; ii < 6; ++ii) {
+                    std::uint32_t res = hexConvert(*(loc + ii));
+                    if(res > 0x0F) {
+                        throw std::invalid_argument("unicode sequence must have 4 hex codes " + str);
+                    }
+                    code += res * mplier;
+                    mplier = mplier / 16;
+                }
+                append_codepoint(out, code);
+                loc += 5;
+            } else if(*(loc + 1) == 'U') {
+                // must have 8 hex characters
+                if(str.end() - loc < 10) {
+                    throw std::invalid_argument("unicode sequence must have 8 hex codes " + str);
+                }
+                std::uint32_t code{0};
+                std::uint32_t mplier{16 * 16 * 16 * 16 * 16 * 16 * 16};
+                for(int ii = 2; ii < 10; ++ii) {
+                    std::uint32_t res = hexConvert(*(loc + ii));
+                    if(res > 0x0F) {
+                        throw std::invalid_argument("unicode sequence must have 8 hex codes " + str);
+                    }
+                    code += res * mplier;
+                    mplier = mplier / 16;
+                }
+                append_codepoint(out, code);
+                loc += 9;
+            } else if(*(loc + 1) == '0') {
+                out.push_back('\0');
+                ++loc;
+            } else {
+                throw std::invalid_argument(std::string("unrecognized escape sequence \\") + *(loc + 1) + " in " + str);
+            }
+        } else {
+            out.push_back(*loc);
+        }
+    }
+    return out;
+}
+
+CLI11_INLINE std::size_t close_string_quote(const std::string &str, std::size_t start, char closure_char) {
+    std::size_t loc{0};
+    for(loc = start + 1; loc < str.size(); ++loc) {
+        if(str[loc] == closure_char) {
+            break;
+        }
+        if(str[loc] == '\\') {
+            // skip the next character for escaped sequences
+            ++loc;
+        }
+    }
+    return loc;
+}
+
+CLI11_INLINE std::size_t close_literal_quote(const std::string &str, std::size_t start, char closure_char) {
+    auto loc = str.find_first_of(closure_char, start + 1);
+    return (loc != std::string::npos ? loc : str.size());
+}
+
+CLI11_INLINE std::size_t close_sequence(const std::string &str, std::size_t start, char closure_char) {
+
+    auto bracket_loc = matchBracketChars.find(closure_char);
+    switch(bracket_loc) {
+    case 0:
+        return close_string_quote(str, start, closure_char);
+    case 1:
+    case 2:
+    case std::string::npos:
+        return close_literal_quote(str, start, closure_char);
+    default:
+        break;
+    }
+
+    std::string closures(1, closure_char);
+    auto loc = start + 1;
+
+    while(loc < str.size()) {
+        if(str[loc] == closures.back()) {
+            closures.pop_back();
+            if(closures.empty()) {
+                return loc;
+            }
+        }
+        bracket_loc = bracketChars.find(str[loc]);
+        if(bracket_loc != std::string::npos) {
+            switch(bracket_loc) {
+            case 0:
+                loc = close_string_quote(str, loc, str[loc]);
+                break;
+            case 1:
+            case 2:
+                loc = close_literal_quote(str, loc, str[loc]);
+                break;
+            default:
+                closures.push_back(matchBracketChars[bracket_loc]);
+                break;
+            }
+        }
+        ++loc;
+    }
+    if(loc > str.size()) {
+        loc = str.size();
+    }
+    return loc;
+}
+
+CLI11_INLINE std::vector<std::string> split_up(std::string str, char delimiter) {
+
+    auto find_ws = [delimiter](char ch) {
+        return (delimiter == '\0') ? std::isspace<char>(ch, std::locale()) : (ch == delimiter);
+    };
+    trim(str);
+
+    std::vector<std::string> output;
+    while(!str.empty()) {
+        if(bracketChars.find_first_of(str[0]) != std::string::npos) {
+            auto bracketLoc = bracketChars.find_first_of(str[0]);
+            auto end = close_sequence(str, 0, matchBracketChars[bracketLoc]);
+            if(end >= str.size()) {
+                output.push_back(std::move(str));
+                str.clear();
+            } else {
+                output.push_back(str.substr(0, end + 1));
+                if(end + 2 < str.size()) {
+                    str = str.substr(end + 2);
+                } else {
+                    str.clear();
+                }
+            }
+
+        } else {
+            auto it = std::find_if(std::begin(str), std::end(str), find_ws);
+            if(it != std::end(str)) {
+                std::string value = std::string(str.begin(), it);
+                output.push_back(value);
+                str = std::string(it + 1, str.end());
+            } else {
+                output.push_back(str);
+                str.clear();
+            }
+        }
+        trim(str);
+    }
+    return output;
+}
+
+CLI11_INLINE std::size_t escape_detect(std::string &str, std::size_t offset) {
+    auto next = str[offset + 1];
+    if((next == '\"') || (next == '\'') || (next == '`')) {
+        auto astart = str.find_last_of("-/ \"\'`", offset - 1);
+        if(astart != std::string::npos) {
+            if(str[astart] == ((str[offset] == '=') ? '-' : '/'))
+                str[offset] = ' ';  // interpret this as a space so the split_up works properly
+        }
+    }
+    return offset + 1;
+}
+
+CLI11_INLINE std::string binary_escape_string(const std::string &string_to_escape) {
+    // s is our escaped output string
+    std::string escaped_string{};
+    // loop through all characters
+    for(char c : string_to_escape) {
+        // check if a given character is printable
+        // the cast is necessary to avoid undefined behaviour
+        if(isprint(static_cast<unsigned char>(c)) == 0) {
+            std::stringstream stream;
+            // if the character is not printable
+            // we'll convert it to a hex string using a stringstream
+            // note that since char is signed we have to cast it to unsigned first
+            stream << std::hex << static_cast<unsigned int>(static_cast<unsigned char>(c));
+            std::string code = stream.str();
+            escaped_string += std::string("\\x") + (code.size() < 2 ? "0" : "") + code;
+        } else if(c == 'x' || c == 'X') {
+            // need to check for inadvertent binary sequences
+            if(!escaped_string.empty() && escaped_string.back() == '\\') {
+                escaped_string += std::string("\\x") + (c == 'x' ? "78" : "58");
+            } else {
+                escaped_string.push_back(c);
+            }
+
+        } else {
+            escaped_string.push_back(c);
+        }
+    }
+    if(escaped_string != string_to_escape) {
+        auto sqLoc = escaped_string.find('\'');
+        while(sqLoc != std::string::npos) {
+            escaped_string[sqLoc] = '\\';
+            escaped_string.insert(sqLoc + 1, "x27");
+            sqLoc = escaped_string.find('\'');
+        }
+        escaped_string.insert(0, "'B\"(");
+        escaped_string.push_back(')');
+        escaped_string.push_back('"');
+        escaped_string.push_back('\'');
+    }
+    return escaped_string;
+}
+
+CLI11_INLINE bool is_binary_escaped_string(const std::string &escaped_string) {
+    size_t ssize = escaped_string.size();
+    if(escaped_string.compare(0, 3, "B\"(") == 0 && escaped_string.compare(ssize - 2, 2, ")\"") == 0) {
+        return true;
+    }
+    return (escaped_string.compare(0, 4, "'B\"(") == 0 && escaped_string.compare(ssize - 3, 3, ")\"'") == 0);
+}
+
+CLI11_INLINE std::string extract_binary_string(const std::string &escaped_string) {
+    std::size_t start{0};
+    std::size_t tail{0};
+    size_t ssize = escaped_string.size();
+    if(escaped_string.compare(0, 3, "B\"(") == 0 && escaped_string.compare(ssize - 2, 2, ")\"") == 0) {
+        start = 3;
+        tail = 2;
+    } else if(escaped_string.compare(0, 4, "'B\"(") == 0 && escaped_string.compare(ssize - 3, 3, ")\"'") == 0) {
+        start = 4;
+        tail = 3;
+    }
+
+    if(start == 0) {
+        return escaped_string;
+    }
+    std::string outstring;
+
+    outstring.reserve(ssize - start - tail);
+    std::size_t loc = start;
+    while(loc < ssize - tail) {
+        // ssize-2 to skip )" at the end
+        if(escaped_string[loc] == '\\' && (escaped_string[loc + 1] == 'x' || escaped_string[loc + 1] == 'X')) {
+            auto c1 = escaped_string[loc + 2];
+            auto c2 = escaped_string[loc + 3];
+
+            std::uint32_t res1 = hexConvert(c1);
+            std::uint32_t res2 = hexConvert(c2);
+            if(res1 <= 0x0F && res2 <= 0x0F) {
+                loc += 4;
+                outstring.push_back(static_cast<char>(res1 * 16 + res2));
+                continue;
+            }
+        }
+        outstring.push_back(escaped_string[loc]);
+        ++loc;
+    }
+    return outstring;
+}
+
+CLI11_INLINE void remove_quotes(std::vector<std::string> &args) {
+    for(auto &arg : args) {
+        if(arg.front() == '\"' && arg.back() == '\"') {
+            remove_quotes(arg);
+            // only remove escaped for string arguments not literal strings
+            arg = remove_escaped_characters(arg);
+        } else {
+            remove_quotes(arg);
+        }
+    }
+}
+
+CLI11_INLINE void handle_secondary_array(std::string &str) {
+    if(str.size() >= 2 && str.front() == '[' && str.back() == ']') {
+        // handle some special array processing for arguments if it might be interpreted as a secondary array
+        std::string tstr{"[["};
+        for(std::size_t ii = 1; ii < str.size(); ++ii) {
+            tstr.push_back(str[ii]);
+            tstr.push_back(str[ii]);
+        }
+        str = std::move(tstr);
+    }
+}
+
+CLI11_INLINE bool process_quoted_string(std::string &str, char string_char, char literal_char) {
+    if(str.size() <= 1) {
+        return false;
+    }
+    if(detail::is_binary_escaped_string(str)) {
+        str = detail::extract_binary_string(str);
+        handle_secondary_array(str);
+        return true;
+    }
+    if(str.front() == string_char && str.back() == string_char) {
+        detail::remove_outer(str, string_char);
+        if(str.find_first_of('\\') != std::string::npos) {
+            str = detail::remove_escaped_characters(str);
+        }
+        handle_secondary_array(str);
+        return true;
+    }
+    if((str.front() == literal_char || str.front() == '`') && str.back() == str.front()) {
+        detail::remove_outer(str, str.front());
+        handle_secondary_array(str);
+        return true;
+    }
+    return false;
+}
+
+std::string get_environment_value(const std::string &env_name) {
+    char *buffer = nullptr;
+    std::string ename_string;
+
+#ifdef _MSC_VER
+    // Windows version
+    std::size_t sz = 0;
+    if(_dupenv_s(&buffer, &sz, env_name.c_str()) == 0 && buffer != nullptr) {
+        ename_string = std::string(buffer);
+        free(buffer);
+    }
+#else
+    // This also works on Windows, but gives a warning
+    buffer = std::getenv(env_name.c_str());
+    if(buffer != nullptr) {
+        ename_string = std::string(buffer);
+    }
+#endif
+    return ename_string;
+}
+
+CLI11_INLINE std::ostream &streamOutAsParagraph(std::ostream &out,
+                                                const std::string &text,
+                                                std::size_t paragraphWidth,
+                                                const std::string &linePrefix,
+                                                bool skipPrefixOnFirstLine) {
+    if(!skipPrefixOnFirstLine)
+        out << linePrefix;  // First line prefix
+
+    std::istringstream lss(text);
+    std::string line = "";
+    while(std::getline(lss, line)) {
+        std::istringstream iss(line);
+        std::string word = "";
+        std::size_t charsWritten = 0;
+
+        while(iss >> word) {
+            if(word.length() + charsWritten > paragraphWidth) {
+                out << '\n' << linePrefix;
+                charsWritten = 0;
+            }
+
+            out << word << " ";
+            charsWritten += word.length() + 1;
+        }
+
+        if(!lss.eof())
+            out << '\n' << linePrefix;
+    }
+    return out;
+}
+
+}  // namespace detail
+
+
+
+// Use one of these on all error classes.
+// These are temporary and are undef'd at the end of this file.
+#define CLI11_ERROR_DEF(parent, name)                                                                                  \
+  protected:                                                                                                           \
+    name(std::string ename, std::string msg, int exit_code) : parent(std::move(ename), std::move(msg), exit_code) {}   \
+    name(std::string ename, std::string msg, ExitCodes exit_code)                                                      \
+        : parent(std::move(ename), std::move(msg), exit_code) {}                                                       \
+                                                                                                                       \
+  public:                                                                                                              \
+    name(std::string msg, ExitCodes exit_code) : parent(#name, std::move(msg), exit_code) {}                           \
+    name(std::string msg, int exit_code) : parent(#name, std::move(msg), exit_code) {}
+
+// This is added after the one above if a class is used directly and builds its own message
+#define CLI11_ERROR_SIMPLE(name)                                                                                       \
+    explicit name(std::string msg) : name(#name, msg, ExitCodes::name) {}
+
+/// These codes are part of every error in CLI. They can be obtained from e using e.exit_code or as a quick shortcut,
+/// int values from e.get_error_code().
+enum class ExitCodes {
+    Success = 0,
+    IncorrectConstruction = 100,
+    BadNameString,
+    OptionAlreadyAdded,
+    FileError,
+    ConversionError,
+    ValidationError,
+    RequiredError,
+    RequiresError,
+    ExcludesError,
+    ExtrasError,
+    ConfigError,
+    InvalidError,
+    HorribleError,
+    OptionNotFound,
+    ArgumentMismatch,
+    BaseClass = 127
+};
+
+// Error definitions
+
+/// @defgroup error_group Errors
+/// @brief Errors thrown by CLI11
+///
+/// These are the errors that can be thrown. Some of them, like CLI::Success, are not really errors.
+/// @{
+
+/// All errors derive from this one
+class Error : public std::runtime_error {
+    int actual_exit_code;
+    std::string error_name{"Error"};
+
+  public:
+    CLI11_NODISCARD int get_exit_code() const { return actual_exit_code; }
+
+    CLI11_NODISCARD std::string get_name() const { return error_name; }
+
+    Error(std::string name, std::string msg, int exit_code = static_cast<int>(ExitCodes::BaseClass))
+        : runtime_error(msg), actual_exit_code(exit_code), error_name(std::move(name)) {}
+
+    Error(std::string name, std::string msg, ExitCodes exit_code) : Error(name, msg, static_cast<int>(exit_code)) {}
+};
+
+// Note: Using Error::Error constructors does not work on GCC 4.7
+
+/// Construction errors (not in parsing)
+class ConstructionError : public Error {
+    CLI11_ERROR_DEF(Error, ConstructionError)
+};
+
+/// Thrown when an option is set to conflicting values (non-vector and multi args, for example)
+class IncorrectConstruction : public ConstructionError {
+    CLI11_ERROR_DEF(ConstructionError, IncorrectConstruction)
+    CLI11_ERROR_SIMPLE(IncorrectConstruction)
+    static IncorrectConstruction PositionalFlag(std::string name) {
+        return IncorrectConstruction(name + ": Flags cannot be positional");
+    }
+    static IncorrectConstruction Set0Opt(std::string name) {
+        return IncorrectConstruction(name + ": Cannot set 0 expected, use a flag instead");
+    }
+    static IncorrectConstruction SetFlag(std::string name) {
+        return IncorrectConstruction(name + ": Cannot set an expected number for flags");
+    }
+    static IncorrectConstruction ChangeNotVector(std::string name) {
+        return IncorrectConstruction(name + ": You can only change the expected arguments for vectors");
+    }
+    static IncorrectConstruction AfterMultiOpt(std::string name) {
+        return IncorrectConstruction(
+            name + ": You can't change expected arguments after you've changed the multi option policy!");
+    }
+    static IncorrectConstruction MissingOption(std::string name) {
+        return IncorrectConstruction("Option " + name + " is not defined");
+    }
+    static IncorrectConstruction MultiOptionPolicy(std::string name) {
+        return IncorrectConstruction(name + ": multi_option_policy only works for flags and exact value options");
+    }
+};
+
+/// Thrown on construction of a bad name
+class BadNameString : public ConstructionError {
+    CLI11_ERROR_DEF(ConstructionError, BadNameString)
+    CLI11_ERROR_SIMPLE(BadNameString)
+    static BadNameString OneCharName(std::string name) { return BadNameString("Invalid one char name: " + name); }
+    static BadNameString MissingDash(std::string name) {
+        return BadNameString("Long names strings require 2 dashes " + name);
+    }
+    static BadNameString BadLongName(std::string name) { return BadNameString("Bad long name: " + name); }
+    static BadNameString BadPositionalName(std::string name) {
+        return BadNameString("Invalid positional Name: " + name);
+    }
+    static BadNameString ReservedName(std::string name) {
+        return BadNameString("Names '-','--','++' are reserved and not allowed as option names " + name);
+    }
+    static BadNameString MultiPositionalNames(std::string name) {
+        return BadNameString("Only one positional name allowed, remove: " + name);
+    }
+};
+
+/// Thrown when an option already exists
+class OptionAlreadyAdded : public ConstructionError {
+    CLI11_ERROR_DEF(ConstructionError, OptionAlreadyAdded)
+    explicit OptionAlreadyAdded(std::string name)
+        : OptionAlreadyAdded(name + " is already added", ExitCodes::OptionAlreadyAdded) {}
+    static OptionAlreadyAdded Requires(std::string name, std::string other) {
+        return {name + " requires " + other, ExitCodes::OptionAlreadyAdded};
+    }
+    static OptionAlreadyAdded Excludes(std::string name, std::string other) {
+        return {name + " excludes " + other, ExitCodes::OptionAlreadyAdded};
+    }
+};
+
+// Parsing errors
+
+/// Anything that can error in Parse
+class ParseError : public Error {
+    CLI11_ERROR_DEF(Error, ParseError)
+};
+
+// Not really "errors"
+
+/// This is a successful completion on parsing, supposed to exit
+class Success : public ParseError {
+    CLI11_ERROR_DEF(ParseError, Success)
+    Success() : Success("Successfully completed, should be caught and quit", ExitCodes::Success) {}
+};
+
+/// -h or --help on command line
+class CallForHelp : public Success {
+    CLI11_ERROR_DEF(Success, CallForHelp)
+    CallForHelp() : CallForHelp("This should be caught in your main function, see examples", ExitCodes::Success) {}
+};
+
+/// Usually something like --help-all on command line
+class CallForAllHelp : public Success {
+    CLI11_ERROR_DEF(Success, CallForAllHelp)
+    CallForAllHelp()
+        : CallForAllHelp("This should be caught in your main function, see examples", ExitCodes::Success) {}
+};
+
+/// -v or --version on command line
+class CallForVersion : public Success {
+    CLI11_ERROR_DEF(Success, CallForVersion)
+    CallForVersion()
+        : CallForVersion("This should be caught in your main function, see examples", ExitCodes::Success) {}
+};
+
+/// Does not output a diagnostic in CLI11_PARSE, but allows main() to return with a specific error code.
+class RuntimeError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, RuntimeError)
+    explicit RuntimeError(int exit_code = 1) : RuntimeError("Runtime error", exit_code) {}
+};
+
+/// Thrown when parsing an INI file and it is missing
+class FileError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, FileError)
+    CLI11_ERROR_SIMPLE(FileError)
+    static FileError Missing(std::string name) { return FileError(name + " was not readable (missing?)"); }
+};
+
+/// Thrown when conversion call back fails, such as when an int fails to coerce to a string
+class ConversionError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, ConversionError)
+    CLI11_ERROR_SIMPLE(ConversionError)
+    ConversionError(std::string member, std::string name)
+        : ConversionError("The value " + member + " is not an allowed value for " + name) {}
+    ConversionError(std::string name, std::vector<std::string> results)
+        : ConversionError("Could not convert: " + name + " = " + detail::join(results)) {}
+    static ConversionError TooManyInputsFlag(std::string name) {
+        return ConversionError(name + ": too many inputs for a flag");
+    }
+    static ConversionError TrueFalse(std::string name) {
+        return ConversionError(name + ": Should be true/false or a number");
+    }
+};
+
+/// Thrown when validation of results fails
+class ValidationError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, ValidationError)
+    CLI11_ERROR_SIMPLE(ValidationError)
+    explicit ValidationError(std::string name, std::string msg) : ValidationError(name + ": " + msg) {}
+};
+
+/// Thrown when a required option is missing
+class RequiredError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, RequiredError)
+    explicit RequiredError(std::string name) : RequiredError(name + " is required", ExitCodes::RequiredError) {}
+    static RequiredError Subcommand(std::size_t min_subcom) {
+        if(min_subcom == 1) {
+            return RequiredError("A subcommand");
+        }
+        return {"Requires at least " + std::to_string(min_subcom) + " subcommands", ExitCodes::RequiredError};
+    }
+    static RequiredError
+    Option(std::size_t min_option, std::size_t max_option, std::size_t used, const std::string &option_list) {
+        if((min_option == 1) && (max_option == 1) && (used == 0))
+            return RequiredError("Exactly 1 option from [" + option_list + "]");
+        if((min_option == 1) && (max_option == 1) && (used > 1)) {
+            return {"Exactly 1 option from [" + option_list + "] is required but " + std::to_string(used) +
+                        " were given",
+                    ExitCodes::RequiredError};
+        }
+        if((min_option == 1) && (used == 0))
+            return RequiredError("At least 1 option from [" + option_list + "]");
+        if(used < min_option) {
+            return {"Requires at least " + std::to_string(min_option) + " options used but only " +
+                        std::to_string(used) + " were given from [" + option_list + "]",
+                    ExitCodes::RequiredError};
+        }
+        if(max_option == 1)
+            return {"Requires at most 1 options be given from [" + option_list + "]", ExitCodes::RequiredError};
+
+        return {"Requires at most " + std::to_string(max_option) + " options be used but " + std::to_string(used) +
+                    " were given from [" + option_list + "]",
+                ExitCodes::RequiredError};
+    }
+};
+
+/// Thrown when the wrong number of arguments has been received
+class ArgumentMismatch : public ParseError {
+    CLI11_ERROR_DEF(ParseError, ArgumentMismatch)
+    CLI11_ERROR_SIMPLE(ArgumentMismatch)
+    ArgumentMismatch(std::string name, int expected, std::size_t received)
+        : ArgumentMismatch(expected > 0 ? ("Expected exactly " + std::to_string(expected) + " arguments to " + name +
+                                           ", got " + std::to_string(received))
+                                        : ("Expected at least " + std::to_string(-expected) + " arguments to " + name +
+                                           ", got " + std::to_string(received)),
+                           ExitCodes::ArgumentMismatch) {}
+
+    static ArgumentMismatch AtLeast(std::string name, int num, std::size_t received) {
+        return ArgumentMismatch(name + ": At least " + std::to_string(num) + " required but received " +
+                                std::to_string(received));
+    }
+    static ArgumentMismatch AtMost(std::string name, int num, std::size_t received) {
+        return ArgumentMismatch(name + ": At Most " + std::to_string(num) + " required but received " +
+                                std::to_string(received));
+    }
+    static ArgumentMismatch TypedAtLeast(std::string name, int num, std::string type) {
+        return ArgumentMismatch(name + ": " + std::to_string(num) + " required " + type + " missing");
+    }
+    static ArgumentMismatch FlagOverride(std::string name) {
+        return ArgumentMismatch(name + " was given a disallowed flag override");
+    }
+    static ArgumentMismatch PartialType(std::string name, int num, std::string type) {
+        return ArgumentMismatch(name + ": " + type + " only partially specified: " + std::to_string(num) +
+                                " required for each element");
+    }
+};
+
+/// Thrown when a requires option is missing
+class RequiresError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, RequiresError)
+    RequiresError(std::string curname, std::string subname)
+        : RequiresError(curname + " requires " + subname, ExitCodes::RequiresError) {}
+};
+
+/// Thrown when an excludes option is present
+class ExcludesError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, ExcludesError)
+    ExcludesError(std::string curname, std::string subname)
+        : ExcludesError(curname + " excludes " + subname, ExitCodes::ExcludesError) {}
+};
+
+/// Thrown when too many positionals or options are found
+class ExtrasError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, ExtrasError)
+    explicit ExtrasError(std::vector<std::string> args)
+        : ExtrasError((args.size() > 1 ? "The following arguments were not expected: "
+                                       : "The following argument was not expected: ") +
+                          detail::rjoin(args, " "),
+                      ExitCodes::ExtrasError) {}
+    ExtrasError(const std::string &name, std::vector<std::string> args)
+        : ExtrasError(name,
+                      (args.size() > 1 ? "The following arguments were not expected: "
+                                       : "The following argument was not expected: ") +
+                          detail::rjoin(args, " "),
+                      ExitCodes::ExtrasError) {}
+};
+
+/// Thrown when extra values are found in an INI file
+class ConfigError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, ConfigError)
+    CLI11_ERROR_SIMPLE(ConfigError)
+    static ConfigError Extras(std::string item) { return ConfigError("INI was not able to parse " + item); }
+    static ConfigError NotConfigurable(std::string item) {
+        return ConfigError(item + ": This option is not allowed in a configuration file");
+    }
+};
+
+/// Thrown when validation fails before parsing
+class InvalidError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, InvalidError)
+    explicit InvalidError(std::string name)
+        : InvalidError(name + ": Too many positional arguments with unlimited expected args", ExitCodes::InvalidError) {
+    }
+};
+
+/// This is just a safety check to verify selection and parsing match - you should not ever see it
+/// Strings are directly added to this error, but again, it should never be seen.
+class HorribleError : public ParseError {
+    CLI11_ERROR_DEF(ParseError, HorribleError)
+    CLI11_ERROR_SIMPLE(HorribleError)
+};
+
+// After parsing
+
+/// Thrown when counting a nonexistent option
+class OptionNotFound : public Error {
+    CLI11_ERROR_DEF(Error, OptionNotFound)
+    explicit OptionNotFound(std::string name) : OptionNotFound(name + " not found", ExitCodes::OptionNotFound) {}
+};
+
+#undef CLI11_ERROR_DEF
+#undef CLI11_ERROR_SIMPLE
+
+/// @}
+
+
+
+
+// Type tools
+
+// Utilities for type enabling
+namespace detail {
+// Based generally on https://rmf.io/cxx11/almost-static-if
+/// Simple empty scoped class
+enum class enabler {};
+
+/// An instance to use in EnableIf
+constexpr enabler dummy = {};
+}  // namespace detail
+
+/// A copy of enable_if_t from C++14, compatible with C++11.
+///
+/// We could check to see if C++14 is being used, but it does not hurt to redefine this
+/// (even Google does this: https://github.com/google/skia/blob/main/include/private/SkTLogic.h)
+/// It is not in the std namespace anyway, so no harm done.
+template <bool B, class T = void> using enable_if_t = typename std::enable_if<B, T>::type;
+
+/// A copy of std::void_t from C++17 (helper for C++11 and C++14)
+template <typename... Ts> struct make_void {
+    using type = void;
+};
+
+/// A copy of std::void_t from C++17 - same reasoning as enable_if_t, it does not hurt to redefine
+template <typename... Ts> using void_t = typename make_void<Ts...>::type;
+
+/// A copy of std::conditional_t from C++14 - same reasoning as enable_if_t, it does not hurt to redefine
+template <bool B, class T, class F> using conditional_t = typename std::conditional<B, T, F>::type;
+
+/// Check to see if something is bool (fail check by default)
+template <typename T> struct is_bool : std::false_type {};
+
+/// Check to see if something is bool (true if actually a bool)
+template <> struct is_bool<bool> : std::true_type {};
+
+/// Check to see if something is a shared pointer
+template <typename T> struct is_shared_ptr : std::false_type {};
+
+/// Check to see if something is a shared pointer (True if really a shared pointer)
+template <typename T> struct is_shared_ptr<std::shared_ptr<T>> : std::true_type {};
+
+/// Check to see if something is a shared pointer (True if really a shared pointer)
+template <typename T> struct is_shared_ptr<const std::shared_ptr<T>> : std::true_type {};
+
+/// Check to see if something is copyable pointer
+template <typename T> struct is_copyable_ptr {
+    static bool const value = is_shared_ptr<T>::value || std::is_pointer<T>::value;
+};
+
+/// This can be specialized to override the type deduction for IsMember.
+template <typename T> struct IsMemberType {
+    using type = T;
+};
+
+/// The main custom type needed here is const char * should be a string.
+template <> struct IsMemberType<const char *> {
+    using type = std::string;
+};
+
+namespace adl_detail {
+/// Check for existence of user-supplied lexical_cast.
+///
+/// This struct has to be in a separate namespace so that it doesn't see our lexical_cast overloads in CLI::detail.
+/// Standard says it shouldn't see them if it's defined before the corresponding lexical_cast declarations, but this
+/// requires a working implementation of two-phase lookup, and not all compilers can boast that (msvc, ahem).
+template <typename T, typename S = std::string> class is_lexical_castable {
+    template <typename TT, typename SS>
+    static auto test(int) -> decltype(lexical_cast(std::declval<const SS &>(), std::declval<TT &>()), std::true_type());
+
+    template <typename, typename> static auto test(...) -> std::false_type;
+
+  public:
+    static constexpr bool value = decltype(test<T, S>(0))::value;
+};
+}  // namespace adl_detail
+
+namespace detail {
+
+// These are utilities for IsMember and other transforming objects
+
+/// Handy helper to access the element_type generically. This is not part of is_copyable_ptr because it requires that
+/// pointer_traits<T> be valid.
+
+/// not a pointer
+template <typename T, typename Enable = void> struct element_type {
+    using type = T;
+};
+
+template <typename T> struct element_type<T, typename std::enable_if<is_copyable_ptr<T>::value>::type> {
+    using type = typename std::pointer_traits<T>::element_type;
+};
+
+/// Combination of the element type and value type - remove pointer (including smart pointers) and get the value_type of
+/// the container
+template <typename T> struct element_value_type {
+    using type = typename element_type<T>::type::value_type;
+};
+
+/// Adaptor for set-like structure: This just wraps a normal container in a few utilities that do almost nothing.
+template <typename T, typename _ = void> struct pair_adaptor : std::false_type {
+    using value_type = typename T::value_type;
+    using first_type = typename std::remove_const<value_type>::type;
+    using second_type = typename std::remove_const<value_type>::type;
+
+    /// Get the first value (really just the underlying value)
+    template <typename Q> static auto first(Q &&pair_value) -> decltype(std::forward<Q>(pair_value)) {
+        return std::forward<Q>(pair_value);
+    }
+    /// Get the second value (really just the underlying value)
+    template <typename Q> static auto second(Q &&pair_value) -> decltype(std::forward<Q>(pair_value)) {
+        return std::forward<Q>(pair_value);
+    }
+};
+
+/// Adaptor for map-like structure (true version, must have key_type and mapped_type).
+/// This wraps a mapped container in a few utilities access it in a general way.
+template <typename T>
+struct pair_adaptor<
+    T,
+    conditional_t<false, void_t<typename T::value_type::first_type, typename T::value_type::second_type>, void>>
+    : std::true_type {
+    using value_type = typename T::value_type;
+    using first_type = typename std::remove_const<typename value_type::first_type>::type;
+    using second_type = typename std::remove_const<typename value_type::second_type>::type;
+
+    /// Get the first value (really just the underlying value)
+    template <typename Q> static auto first(Q &&pair_value) -> decltype(std::get<0>(std::forward<Q>(pair_value))) {
+        return std::get<0>(std::forward<Q>(pair_value));
+    }
+    /// Get the second value (really just the underlying value)
+    template <typename Q> static auto second(Q &&pair_value) -> decltype(std::get<1>(std::forward<Q>(pair_value))) {
+        return std::get<1>(std::forward<Q>(pair_value));
+    }
+};
+
+// Warning is suppressed due to "bug" in gcc<5.0 and gcc 7.0 with c++17 enabled that generates a -Wnarrowing warning
+// in the unevaluated context even if the function that was using this wasn't used.  The standard says narrowing in
+// brace initialization shouldn't be allowed but for backwards compatibility gcc allows it in some contexts.  It is a
+// little fuzzy what happens in template constructs and I think that was something GCC took a little while to work out.
+// But regardless some versions of gcc generate a warning when they shouldn't from the following code so that should be
+// suppressed
+#ifdef __GNUC__
+#pragma GCC diagnostic push
+#pragma GCC diagnostic ignored "-Wnarrowing"
+#endif
+// check for constructibility from a specific type and copy assignable used in the parse detection
+template <typename T, typename C> class is_direct_constructible {
+    template <typename TT, typename CC>
+    static auto test(int, std::true_type) -> decltype(
+// NVCC warns about narrowing conversions here
+#ifdef __CUDACC__
+#ifdef __NVCC_DIAG_PRAGMA_SUPPORT__
+#pragma nv_diag_suppress 2361
+#else
+#pragma diag_suppress 2361
+#endif
+#endif
+        TT{std::declval<CC>()}
+#ifdef __CUDACC__
+#ifdef __NVCC_DIAG_PRAGMA_SUPPORT__
+#pragma nv_diag_default 2361
+#else
+#pragma diag_default 2361
+#endif
+#endif
+        ,
+        std::is_move_assignable<TT>());
+
+    template <typename TT, typename CC> static auto test(int, std::false_type) -> std::false_type;
+
+    template <typename, typename> static auto test(...) -> std::false_type;
+
+  public:
+    static constexpr bool value = decltype(test<T, C>(0, typename std::is_constructible<T, C>::type()))::value;
+};
+#ifdef __GNUC__
+#pragma GCC diagnostic pop
+#endif
+
+// Check for output streamability
+// Based on https://stackoverflow.com/questions/22758291/how-can-i-detect-if-a-type-can-be-streamed-to-an-stdostream
+
+template <typename T, typename S = std::ostringstream> class is_ostreamable {
+    template <typename TT, typename SS>
+    static auto test(int) -> decltype(std::declval<SS &>() << std::declval<TT>(), std::true_type());
+
+    template <typename, typename> static auto test(...) -> std::false_type;
+
+  public:
+    static constexpr bool value = decltype(test<T, S>(0))::value;
+};
+
+/// Check for input streamability
+template <typename T, typename S = std::istringstream> class is_istreamable {
+    template <typename TT, typename SS>
+    static auto test(int) -> decltype(std::declval<SS &>() >> std::declval<TT &>(), std::true_type());
+
+    template <typename, typename> static auto test(...) -> std::false_type;
+
+  public:
+    static constexpr bool value = decltype(test<T, S>(0))::value;
+};
+
+/// Check for complex
+template <typename T> class is_complex {
+    template <typename TT>
+    static auto test(int) -> decltype(std::declval<TT>().real(), std::declval<TT>().imag(), std::true_type());
+
+    template <typename> static auto test(...) -> std::false_type;
+
+  public:
+    static constexpr bool value = decltype(test<T>(0))::value;
+};
+
+/// Templated operation to get a value from a stream
+template <typename T, enable_if_t<is_istreamable<T>::value, detail::enabler> = detail::dummy>
+bool from_stream(const std::string &istring, T &obj) {
+    std::istringstream is;
+    is.str(istring);
+    is >> obj;
+    return !is.fail() && !is.rdbuf()->in_avail();
+}
+
+template <typename T, enable_if_t<!is_istreamable<T>::value, detail::enabler> = detail::dummy>
+bool from_stream(const std::string & /*istring*/, T & /*obj*/) {
+    return false;
+}
+
+// check to see if an object is a mutable container (fail by default)
+template <typename T, typename _ = void> struct is_mutable_container : std::false_type {};
+
+/// type trait to test if a type is a mutable container meaning it has a value_type, it has an iterator, a clear, and
+/// end methods and an insert function.  And for our purposes we exclude std::string and types that can be constructed
+/// from a std::string
+template <typename T>
+struct is_mutable_container<
+    T,
+    conditional_t<false,
+                  void_t<typename T::value_type,
+                         decltype(std::declval<T>().end()),
+                         decltype(std::declval<T>().clear()),
+                         decltype(std::declval<T>().insert(std::declval<decltype(std::declval<T>().end())>(),
+                                                           std::declval<const typename T::value_type &>()))>,
+                  void>> : public conditional_t<std::is_constructible<T, std::string>::value ||
+                                                    std::is_constructible<T, std::wstring>::value,
+                                                std::false_type,
+                                                std::true_type> {};
+
+// check to see if an object is a mutable container (fail by default)
+template <typename T, typename _ = void> struct is_readable_container : std::false_type {};
+
+/// type trait to test if a type is a container meaning it has a value_type, it has an iterator, and an end
+/// method.
+template <typename T>
+struct is_readable_container<
+    T,
+    conditional_t<false, void_t<decltype(std::declval<T>().end()), decltype(std::declval<T>().begin())>, void>>
+    : public std::true_type {};
+
+// check to see if an object is a wrapper (fail by default)
+template <typename T, typename _ = void> struct is_wrapper : std::false_type {};
+
+// check if an object is a wrapper (it has a value_type defined)
+template <typename T>
+struct is_wrapper<T, conditional_t<false, void_t<typename T::value_type>, void>> : public std::true_type {};
+
+// Check for tuple like types, as in classes with a tuple_size type trait
+// Even though in C++26 std::complex gains a std::tuple interface, for our purposes we treat is as NOT a tuple
+template <typename S> class is_tuple_like {
+    template <typename SS, enable_if_t<!is_complex<SS>::value, detail::enabler> = detail::dummy>
+    // static auto test(int)
+    //     -> decltype(std::conditional<(std::tuple_size<SS>::value > 0), std::true_type, std::false_type>::type());
+    static auto test(int) -> decltype(std::tuple_size<typename std::decay<SS>::type>::value, std::true_type{});
+    template <typename> static auto test(...) -> std::false_type;
+
+  public:
+    static constexpr bool value = decltype(test<S>(0))::value;
+};
+
+/// This will only trigger for actual void type
+template <typename T, typename Enable = void> struct type_count_base {
+    static const int value{0};
+};
+
+/// Type size for regular object types that do not look like a tuple
+template <typename T>
+struct type_count_base<T,
+                       typename std::enable_if<!is_tuple_like<T>::value && !is_mutable_container<T>::value &&
+                                               !std::is_void<T>::value>::type> {
+    static constexpr int value{1};
+};
+
+/// the base tuple size
+template <typename T>
+struct type_count_base<T, typename std::enable_if<is_tuple_like<T>::value && !is_mutable_container<T>::value>::type> {
+    static constexpr int value{// cppcheck-suppress unusedStructMember
+                               std::tuple_size<typename std::decay<T>::type>::value};
+};
+
+/// Type count base for containers is the type_count_base of the individual element
+template <typename T> struct type_count_base<T, typename std::enable_if<is_mutable_container<T>::value>::type> {
+    static constexpr int value{type_count_base<typename T::value_type>::value};
+};
+
+/// Convert an object to a string (directly forward if this can become a string)
+template <typename T, enable_if_t<std::is_convertible<T, std::string>::value, detail::enabler> = detail::dummy>
+auto to_string(T &&value) -> decltype(std::forward<T>(value)) {
+    return std::forward<T>(value);
+}
+
+/// Construct a string from the object
+template <typename T,
+          enable_if_t<std::is_constructible<std::string, T>::value && !std::is_convertible<T, std::string>::value,
+                      detail::enabler> = detail::dummy>
+std::string to_string(T &&value) {
+    return std::string(value);  // NOLINT(google-readability-casting)
+}
+
+/// Convert an object to a string (streaming must be supported for that type)
+template <typename T,
+          enable_if_t<!std::is_convertible<T, std::string>::value && !std::is_constructible<std::string, T>::value &&
+                          is_ostreamable<T>::value,
+                      detail::enabler> = detail::dummy>
+std::string to_string(T &&value) {
+    std::stringstream stream;
+    stream << value;
+    return stream.str();
+}
+
+// additional forward declarations
+
+/// Print tuple value string for tuples of size ==1
+template <typename T,
+          enable_if_t<!std::is_convertible<T, std::string>::value && !std::is_constructible<std::string, T>::value &&
+                          !is_ostreamable<T>::value && is_tuple_like<T>::value && type_count_base<T>::value == 1,
+                      detail::enabler> = detail::dummy>
+inline std::string to_string(T &&value);
+
+/// Print tuple value string for tuples of size > 1
+template <typename T,
+          enable_if_t<!std::is_convertible<T, std::string>::value && !std::is_constructible<std::string, T>::value &&
+                          !is_ostreamable<T>::value && is_tuple_like<T>::value && type_count_base<T>::value >= 2,
+                      detail::enabler> = detail::dummy>
+inline std::string to_string(T &&value);
+
+/// If conversion is not supported, return an empty string (streaming is not supported for that type)
+template <
+    typename T,
+    enable_if_t<!std::is_convertible<T, std::string>::value && !std::is_constructible<std::string, T>::value &&
+                    !is_ostreamable<T>::value && !is_readable_container<typename std::remove_const<T>::type>::value &&
+                    !is_tuple_like<T>::value,
+                detail::enabler> = detail::dummy>
+inline std::string to_string(T &&) {
+    return {};
+}
+
+/// convert a readable container to a string
+template <typename T,
+          enable_if_t<!std::is_convertible<T, std::string>::value && !std::is_constructible<std::string, T>::value &&
+                          !is_ostreamable<T>::value && is_readable_container<T>::value,
+                      detail::enabler> = detail::dummy>
+inline std::string to_string(T &&variable) {
+    auto cval = variable.begin();
+    auto end = variable.end();
+    if(cval == end) {
+        return {"{}"};
+    }
+    std::vector<std::string> defaults;
+    while(cval != end) {
+        defaults.emplace_back(CLI::detail::to_string(*cval));
+        ++cval;
+    }
+    return {"[" + detail::join(defaults) + "]"};
+}
+
+/// Convert a tuple like object to a string
+
+/// forward declarations for tuple_value_strings
+template <typename T, std::size_t I>
+inline typename std::enable_if<I == type_count_base<T>::value, std::string>::type tuple_value_string(T && /*value*/);
+
+/// Recursively generate the tuple value string
+template <typename T, std::size_t I>
+inline typename std::enable_if<(I < type_count_base<T>::value), std::string>::type tuple_value_string(T &&value);
+
+/// Print tuple value string for tuples of size ==1
+template <typename T,
+          enable_if_t<!std::is_convertible<T, std::string>::value && !std::is_constructible<std::string, T>::value &&
+                          !is_ostreamable<T>::value && is_tuple_like<T>::value && type_count_base<T>::value == 1,
+                      detail::enabler>>
+inline std::string to_string(T &&value) {
+    return to_string(std::get<0>(value));
+}
+
+/// Print tuple value string for tuples of size > 1
+template <typename T,
+          enable_if_t<!std::is_convertible<T, std::string>::value && !std::is_constructible<std::string, T>::value &&
+                          !is_ostreamable<T>::value && is_tuple_like<T>::value && type_count_base<T>::value >= 2,
+                      detail::enabler>>
+inline std::string to_string(T &&value) {
+    auto tname = std::string(1, '[') + tuple_value_string<T, 0>(value);
+    tname.push_back(']');
+    return tname;
+}
+
+/// Empty string if the index > tuple size
+template <typename T, std::size_t I>
+inline typename std::enable_if<I == type_count_base<T>::value, std::string>::type tuple_value_string(T && /*value*/) {
+    return std::string{};
+}
+
+/// Recursively generate the tuple value string
+template <typename T, std::size_t I>
+inline typename std::enable_if<(I < type_count_base<T>::value), std::string>::type tuple_value_string(T &&value) {
+    auto str = std::string{to_string(std::get<I>(value))} + ',' + tuple_value_string<T, I + 1>(value);
+    if(str.back() == ',')
+        str.pop_back();
+    return str;
+}
+
+/// special template overload
+template <typename T1,
+          typename T2,
+          typename T,
+          enable_if_t<std::is_same<T1, T2>::value, detail::enabler> = detail::dummy>
+auto checked_to_string(T &&value) -> decltype(to_string(std::forward<T>(value))) {
+    return to_string(std::forward<T>(value));
+}
+
+/// special template overload
+template <typename T1,
+          typename T2,
+          typename T,
+          enable_if_t<!std::is_same<T1, T2>::value, detail::enabler> = detail::dummy>
+std::string checked_to_string(T &&) {
+    return std::string{};
+}
+/// get a string as a convertible value for arithmetic types
+template <typename T, enable_if_t<std::is_arithmetic<T>::value, detail::enabler> = detail::dummy>
+std::string value_string(const T &value) {
+    return std::to_string(value);
+}
+/// get a string as a convertible value for enumerations
+template <typename T, enable_if_t<std::is_enum<T>::value, detail::enabler> = detail::dummy>
+std::string value_string(const T &value) {
+    return std::to_string(static_cast<typename std::underlying_type<T>::type>(value));
+}
+/// for other types just use the regular to_string function
+template <typename T,
+          enable_if_t<!std::is_enum<T>::value && !std::is_arithmetic<T>::value, detail::enabler> = detail::dummy>
+auto value_string(const T &value) -> decltype(to_string(value)) {
+    return to_string(value);
+}
+
+/// template to get the underlying value type if it exists or use a default
+template <typename T, typename def, typename Enable = void> struct wrapped_type {
+    using type = def;
+};
+
+/// Type size for regular object types that do not look like a tuple
+template <typename T, typename def> struct wrapped_type<T, def, typename std::enable_if<is_wrapper<T>::value>::type> {
+    using type = typename T::value_type;
+};
+
+/// Set of overloads to get the type size of an object
+
+/// forward declare the subtype_count structure
+template <typename T> struct subtype_count;
+
+/// forward declare the subtype_count_min structure
+template <typename T> struct subtype_count_min;
+
+/// This will only trigger for actual void type
+template <typename T, typename Enable = void> struct type_count {
+    static const int value{0};
+};
+
+/// Type size for regular object types that do not look like a tuple
+template <typename T>
+struct type_count<T,
+                  typename std::enable_if<!is_wrapper<T>::value && !is_tuple_like<T>::value && !is_complex<T>::value &&
+                                          !std::is_void<T>::value>::type> {
+    static constexpr int value{1};
+};
+
+/// Type size for complex since it sometimes looks like a wrapper
+template <typename T> struct type_count<T, typename std::enable_if<is_complex<T>::value>::type> {
+    static constexpr int value{2};
+};
+
+/// Type size of types that are wrappers,except complex and tuples(which can also be wrappers sometimes)
+template <typename T> struct type_count<T, typename std::enable_if<is_mutable_container<T>::value>::type> {
+    static constexpr int value{subtype_count<typename T::value_type>::value};
+};
+
+/// Type size of types that are wrappers,except containers complex and tuples(which can also be wrappers sometimes)
+template <typename T>
+struct type_count<T,
+                  typename std::enable_if<is_wrapper<T>::value && !is_complex<T>::value && !is_tuple_like<T>::value &&
+                                          !is_mutable_container<T>::value>::type> {
+    static constexpr int value{type_count<typename T::value_type>::value};
+};
+
+/// 0 if the index > tuple size
+template <typename T, std::size_t I>
+constexpr typename std::enable_if<I == type_count_base<T>::value, int>::type tuple_type_size() {
+    return 0;
+}
+
+/// Recursively generate the tuple type name
+template <typename T, std::size_t I>
+    constexpr typename std::enable_if < I<type_count_base<T>::value, int>::type tuple_type_size() {
+    return subtype_count<typename std::tuple_element<I, T>::type>::value + tuple_type_size<T, I + 1>();
+}
+
+/// Get the type size of the sum of type sizes for all the individual tuple types
+template <typename T> struct type_count<T, typename std::enable_if<is_tuple_like<T>::value>::type> {
+    static constexpr int value{tuple_type_size<T, 0>()};
+};
+
+/// definition of subtype count
+template <typename T> struct subtype_count {
+    static constexpr int value{is_mutable_container<T>::value ? expected_max_vector_size : type_count<T>::value};
+};
+
+/// This will only trigger for actual void type
+template <typename T, typename Enable = void> struct type_count_min {
+    static const int value{0};
+};
+
+/// Type size for regular object types that do not look like a tuple
+template <typename T>
+struct type_count_min<
+    T,
+    typename std::enable_if<!is_mutable_container<T>::value && !is_tuple_like<T>::value && !is_wrapper<T>::value &&
+                            !is_complex<T>::value && !std::is_void<T>::value>::type> {
+    static constexpr int value{type_count<T>::value};
+};
+
+/// Type size for complex since it sometimes looks like a wrapper
+template <typename T> struct type_count_min<T, typename std::enable_if<is_complex<T>::value>::type> {
+    static constexpr int value{1};
+};
+
+/// Type size min of types that are wrappers,except complex and tuples(which can also be wrappers sometimes)
+template <typename T>
+struct type_count_min<
+    T,
+    typename std::enable_if<is_wrapper<T>::value && !is_complex<T>::value && !is_tuple_like<T>::value>::type> {
+    static constexpr int value{subtype_count_min<typename T::value_type>::value};
+};
+
+/// 0 if the index > tuple size
+template <typename T, std::size_t I>
+constexpr typename std::enable_if<I == type_count_base<T>::value, int>::type tuple_type_size_min() {
+    return 0;
+}
+
+/// Recursively generate the tuple type name
+template <typename T, std::size_t I>
+    constexpr typename std::enable_if < I<type_count_base<T>::value, int>::type tuple_type_size_min() {
+    return subtype_count_min<typename std::tuple_element<I, T>::type>::value + tuple_type_size_min<T, I + 1>();
+}
+
+/// Get the type size of the sum of type sizes for all the individual tuple types
+template <typename T> struct type_count_min<T, typename std::enable_if<is_tuple_like<T>::value>::type> {
+    static constexpr int value{tuple_type_size_min<T, 0>()};
+};
+
+/// definition of subtype count
+template <typename T> struct subtype_count_min {
+    static constexpr int value{is_mutable_container<T>::value
+                                   ? ((type_count<T>::value < expected_max_vector_size) ? type_count<T>::value : 0)
+                                   : type_count_min<T>::value};
+};
+
+/// This will only trigger for actual void type
+template <typename T, typename Enable = void> struct expected_count {
+    static const int value{0};
+};
+
+/// For most types the number of expected items is 1
+template <typename T>
+struct expected_count<T,
+                      typename std::enable_if<!is_mutable_container<T>::value && !is_wrapper<T>::value &&
+                                              !std::is_void<T>::value>::type> {
+    static constexpr int value{1};
+};
+/// number of expected items in a vector
+template <typename T> struct expected_count<T, typename std::enable_if<is_mutable_container<T>::value>::type> {
+    static constexpr int value{expected_max_vector_size};
+};
+
+/// number of expected items in a vector
+template <typename T>
+struct expected_count<T, typename std::enable_if<!is_mutable_container<T>::value && is_wrapper<T>::value>::type> {
+    static constexpr int value{expected_count<typename T::value_type>::value};
+};
+
+// Enumeration of the different supported categorizations of objects
+enum class object_category : int {
+    char_value = 1,
+    integral_value = 2,
+    unsigned_integral = 4,
+    enumeration = 6,
+    boolean_value = 8,
+    floating_point = 10,
+    number_constructible = 12,
+    double_constructible = 14,
+    integer_constructible = 16,
+    // string like types
+    string_assignable = 23,
+    string_constructible = 24,
+    wstring_assignable = 25,
+    wstring_constructible = 26,
+    other = 45,
+    // special wrapper or container types
+    wrapper_value = 50,
+    complex_number = 60,
+    tuple_value = 70,
+    container_value = 80,
+
+};
+
+/// Set of overloads to classify an object according to type
+
+/// some type that is not otherwise recognized
+template <typename T, typename Enable = void> struct classify_object {
+    static constexpr object_category value{object_category::other};
+};
+
+/// Signed integers
+template <typename T>
+struct classify_object<
+    T,
+    typename std::enable_if<std::is_integral<T>::value && !std::is_same<T, char>::value && std::is_signed<T>::value &&
+                            !is_bool<T>::value && !std::is_enum<T>::value>::type> {
+    static constexpr object_category value{object_category::integral_value};
+};
+
+/// Unsigned integers
+template <typename T>
+struct classify_object<T,
+                       typename std::enable_if<std::is_integral<T>::value && std::is_unsigned<T>::value &&
+                                               !std::is_same<T, char>::value && !is_bool<T>::value>::type> {
+    static constexpr object_category value{object_category::unsigned_integral};
+};
+
+/// single character values
+template <typename T>
+struct classify_object<T, typename std::enable_if<std::is_same<T, char>::value && !std::is_enum<T>::value>::type> {
+    static constexpr object_category value{object_category::char_value};
+};
+
+/// Boolean values
+template <typename T> struct classify_object<T, typename std::enable_if<is_bool<T>::value>::type> {
+    static constexpr object_category value{object_category::boolean_value};
+};
+
+/// Floats
+template <typename T> struct classify_object<T, typename std::enable_if<std::is_floating_point<T>::value>::type> {
+    static constexpr object_category value{object_category::floating_point};
+};
+#if defined _MSC_VER
+// in MSVC wstring should take precedence if available this isn't as useful on other compilers due to the broader use of
+// utf-8 encoding
+#define WIDE_STRING_CHECK                                                                                              \
+    !std::is_assignable<T &, std::wstring>::value && !std::is_constructible<T, std::wstring>::value
+#define STRING_CHECK true
+#else
+#define WIDE_STRING_CHECK true
+#define STRING_CHECK !std::is_assignable<T &, std::string>::value && !std::is_constructible<T, std::string>::value
+#endif
+
+/// String and similar direct assignment
+template <typename T>
+struct classify_object<
+    T,
+    typename std::enable_if<!std::is_floating_point<T>::value && !std::is_integral<T>::value && WIDE_STRING_CHECK &&
+                            std::is_assignable<T &, std::string>::value>::type> {
+    static constexpr object_category value{object_category::string_assignable};
+};
+
+/// String and similar constructible and copy assignment
+template <typename T>
+struct classify_object<
+    T,
+    typename std::enable_if<!std::is_floating_point<T>::value && !std::is_integral<T>::value &&
+                            !std::is_assignable<T &, std::string>::value && (type_count<T>::value == 1) &&
+                            WIDE_STRING_CHECK && std::is_constructible<T, std::string>::value>::type> {
+    static constexpr object_category value{object_category::string_constructible};
+};
+
+/// Wide strings
+template <typename T>
+struct classify_object<T,
+                       typename std::enable_if<!std::is_floating_point<T>::value && !std::is_integral<T>::value &&
+                                               STRING_CHECK && std::is_assignable<T &, std::wstring>::value>::type> {
+    static constexpr object_category value{object_category::wstring_assignable};
+};
+
+template <typename T>
+struct classify_object<
+    T,
+    typename std::enable_if<!std::is_floating_point<T>::value && !std::is_integral<T>::value &&
+                            !std::is_assignable<T &, std::wstring>::value && (type_count<T>::value == 1) &&
+                            STRING_CHECK && std::is_constructible<T, std::wstring>::value>::type> {
+    static constexpr object_category value{object_category::wstring_constructible};
+};
+
+/// Enumerations
+template <typename T> struct classify_object<T, typename std::enable_if<std::is_enum<T>::value>::type> {
+    static constexpr object_category value{object_category::enumeration};
+};
+
+template <typename T> struct classify_object<T, typename std::enable_if<is_complex<T>::value>::type> {
+    static constexpr object_category value{object_category::complex_number};
+};
+
+/// Handy helper to contain a bunch of checks that rule out many common types (integers, string like, floating point,
+/// vectors, and enumerations
+template <typename T> struct uncommon_type {
+    using type = typename std::conditional<
+        !std::is_floating_point<T>::value && !std::is_integral<T>::value &&
+            !std::is_assignable<T &, std::string>::value && !std::is_constructible<T, std::string>::value &&
+            !std::is_assignable<T &, std::wstring>::value && !std::is_constructible<T, std::wstring>::value &&
+            !is_complex<T>::value && !is_mutable_container<T>::value && !std::is_enum<T>::value,
+        std::true_type,
+        std::false_type>::type;
+    static constexpr bool value = type::value;
+};
+
+/// wrapper type
+template <typename T>
+struct classify_object<T,
+                       typename std::enable_if<(!is_mutable_container<T>::value && is_wrapper<T>::value &&
+                                                !is_tuple_like<T>::value && uncommon_type<T>::value)>::type> {
+    static constexpr object_category value{object_category::wrapper_value};
+};
+
+/// Assignable from double or int
+template <typename T>
+struct classify_object<T,
+                       typename std::enable_if<uncommon_type<T>::value && type_count<T>::value == 1 &&
+                                               !is_wrapper<T>::value && is_direct_constructible<T, double>::value &&
+                                               is_direct_constructible<T, int>::value>::type> {
+    static constexpr object_category value{object_category::number_constructible};
+};
+
+/// Assignable from int
+template <typename T>
+struct classify_object<T,
+                       typename std::enable_if<uncommon_type<T>::value && type_count<T>::value == 1 &&
+                                               !is_wrapper<T>::value && !is_direct_constructible<T, double>::value &&
+                                               is_direct_constructible<T, int>::value>::type> {
+    static constexpr object_category value{object_category::integer_constructible};
+};
+
+/// Assignable from double
+template <typename T>
+struct classify_object<T,
+                       typename std::enable_if<uncommon_type<T>::value && type_count<T>::value == 1 &&
+                                               !is_wrapper<T>::value && is_direct_constructible<T, double>::value &&
+                                               !is_direct_constructible<T, int>::value>::type> {
+    static constexpr object_category value{object_category::double_constructible};
+};
+
+/// Tuple type
+template <typename T>
+struct classify_object<
+    T,
+    typename std::enable_if<is_tuple_like<T>::value &&
+                            ((type_count<T>::value >= 2 && !is_wrapper<T>::value) ||
+                             (uncommon_type<T>::value && !is_direct_constructible<T, double>::value &&
+                              !is_direct_constructible<T, int>::value) ||
+                             (uncommon_type<T>::value && type_count<T>::value >= 2))>::type> {
+    static constexpr object_category value{object_category::tuple_value};
+    // the condition on this class requires it be like a tuple, but on some compilers (like Xcode) tuples can be
+    // constructed from just the first element so tuples of <string, int,int> can be constructed from a string, which
+    // could lead to issues so there are two variants of the condition, the first isolates things with a type size >=2
+    // mainly to get tuples on Xcode with the exception of wrappers, the second is the main one and just separating out
+    // those cases that are caught by other object classifications
+};
+
+/// container type
+template <typename T> struct classify_object<T, typename std::enable_if<is_mutable_container<T>::value>::type> {
+    static constexpr object_category value{object_category::container_value};
+};
+
+// Type name print
+
+/// Was going to be based on
+///  http://stackoverflow.com/questions/1055452/c-get-name-of-type-in-template
+/// But this is cleaner and works better in this case
+
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::char_value, detail::enabler> = detail::dummy>
+constexpr const char *type_name() {
+    return "CHAR";
+}
+
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::integral_value ||
+                          classify_object<T>::value == object_category::integer_constructible,
+                      detail::enabler> = detail::dummy>
+constexpr const char *type_name() {
+    return "INT";
+}
+
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::unsigned_integral, detail::enabler> = detail::dummy>
+constexpr const char *type_name() {
+    return "UINT";
+}
+
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::floating_point ||
+                          classify_object<T>::value == object_category::number_constructible ||
+                          classify_object<T>::value == object_category::double_constructible,
+                      detail::enabler> = detail::dummy>
+constexpr const char *type_name() {
+    return "FLOAT";
+}
+
+/// Print name for enumeration types
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::enumeration, detail::enabler> = detail::dummy>
+constexpr const char *type_name() {
+    return "ENUM";
+}
+
+/// Print name for enumeration types
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::boolean_value, detail::enabler> = detail::dummy>
+constexpr const char *type_name() {
+    return "BOOLEAN";
+}
+
+/// Print name for enumeration types
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::complex_number, detail::enabler> = detail::dummy>
+constexpr const char *type_name() {
+    return "COMPLEX";
+}
+
+/// Print for all other types
+template <typename T,
+          enable_if_t<classify_object<T>::value >= object_category::string_assignable &&
+                          classify_object<T>::value <= object_category::other,
+                      detail::enabler> = detail::dummy>
+constexpr const char *type_name() {
+    return "TEXT";
+}
+/// typename for tuple value
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::tuple_value && type_count_base<T>::value >= 2,
+                      detail::enabler> = detail::dummy>
+std::string type_name();  // forward declaration
+
+/// Generate type name for a wrapper or container value
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::container_value ||
+                          classify_object<T>::value == object_category::wrapper_value,
+                      detail::enabler> = detail::dummy>
+std::string type_name();  // forward declaration
+
+/// Print name for single element tuple types
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::tuple_value && type_count_base<T>::value == 1,
+                      detail::enabler> = detail::dummy>
+inline std::string type_name() {
+    return type_name<typename std::decay<typename std::tuple_element<0, T>::type>::type>();
+}
+
+/// Empty string if the index > tuple size
+template <typename T, std::size_t I>
+inline typename std::enable_if<I == type_count_base<T>::value, std::string>::type tuple_name() {
+    return std::string{};
+}
+
+/// Recursively generate the tuple type name
+template <typename T, std::size_t I>
+inline typename std::enable_if<(I < type_count_base<T>::value), std::string>::type tuple_name() {
+    auto str = std::string{type_name<typename std::decay<typename std::tuple_element<I, T>::type>::type>()} + ',' +
+               tuple_name<T, I + 1>();
+    if(str.back() == ',')
+        str.pop_back();
+    return str;
+}
+
+/// Print type name for tuples with 2 or more elements
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::tuple_value && type_count_base<T>::value >= 2,
+                      detail::enabler>>
+inline std::string type_name() {
+    auto tname = std::string(1, '[') + tuple_name<T, 0>();
+    tname.push_back(']');
+    return tname;
+}
+
+/// get the type name for a type that has a value_type member
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::container_value ||
+                          classify_object<T>::value == object_category::wrapper_value,
+                      detail::enabler>>
+inline std::string type_name() {
+    return type_name<typename T::value_type>();
+}
+
+// Lexical cast
+
+/// Convert to an unsigned integral
+template <typename T, enable_if_t<std::is_unsigned<T>::value, detail::enabler> = detail::dummy>
+bool integral_conversion(const std::string &input, T &output) noexcept {
+    if(input.empty() || input.front() == '-') {
+        return false;
+    }
+    char *val{nullptr};
+    errno = 0;
+    std::uint64_t output_ll = std::strtoull(input.c_str(), &val, 0);
+    if(errno == ERANGE) {
+        return false;
+    }
+    output = static_cast<T>(output_ll);
+    if(val == (input.c_str() + input.size()) && static_cast<std::uint64_t>(output) == output_ll) {
+        return true;
+    }
+    val = nullptr;
+    std::int64_t output_sll = std::strtoll(input.c_str(), &val, 0);
+    if(val == (input.c_str() + input.size())) {
+        output = (output_sll < 0) ? static_cast<T>(0) : static_cast<T>(output_sll);
+        return (static_cast<std::int64_t>(output) == output_sll);
+    }
+    // remove separators
+    if(input.find_first_of("_'") != std::string::npos) {
+        std::string nstring = input;
+        nstring.erase(std::remove(nstring.begin(), nstring.end(), '_'), nstring.end());
+        nstring.erase(std::remove(nstring.begin(), nstring.end(), '\''), nstring.end());
+        return integral_conversion(nstring, output);
+    }
+    if(std::isspace(static_cast<unsigned char>(input.back()))) {
+        return integral_conversion(trim_copy(input), output);
+    }
+    if(input.compare(0, 2, "0o") == 0 || input.compare(0, 2, "0O") == 0) {
+        val = nullptr;
+        errno = 0;
+        output_ll = std::strtoull(input.c_str() + 2, &val, 8);
+        if(errno == ERANGE) {
+            return false;
+        }
+        output = static_cast<T>(output_ll);
+        return (val == (input.c_str() + input.size()) && static_cast<std::uint64_t>(output) == output_ll);
+    }
+    if(input.compare(0, 2, "0b") == 0 || input.compare(0, 2, "0B") == 0) {
+        // LCOV_EXCL_START
+        // In some new compilers including the coverage testing one binary strings are handled properly in strtoull
+        // automatically so this coverage is missing but is well tested in other compilers
+        val = nullptr;
+        errno = 0;
+        output_ll = std::strtoull(input.c_str() + 2, &val, 2);
+        if(errno == ERANGE) {
+            return false;
+        }
+        output = static_cast<T>(output_ll);
+        return (val == (input.c_str() + input.size()) && static_cast<std::uint64_t>(output) == output_ll);
+        // LCOV_EXCL_STOP
+    }
+    return false;
+}
+
+/// Convert to a signed integral
+template <typename T, enable_if_t<std::is_signed<T>::value, detail::enabler> = detail::dummy>
+bool integral_conversion(const std::string &input, T &output) noexcept {
+    if(input.empty()) {
+        return false;
+    }
+    char *val = nullptr;
+    errno = 0;
+    std::int64_t output_ll = std::strtoll(input.c_str(), &val, 0);
+    if(errno == ERANGE) {
+        return false;
+    }
+    output = static_cast<T>(output_ll);
+    if(val == (input.c_str() + input.size()) && static_cast<std::int64_t>(output) == output_ll) {
+        return true;
+    }
+    if(input == "true") {
+        // this is to deal with a few oddities with flags and wrapper int types
+        output = static_cast<T>(1);
+        return true;
+    }
+    // remove separators and trailing spaces
+    if(input.find_first_of("_'") != std::string::npos) {
+        std::string nstring = input;
+        nstring.erase(std::remove(nstring.begin(), nstring.end(), '_'), nstring.end());
+        nstring.erase(std::remove(nstring.begin(), nstring.end(), '\''), nstring.end());
+        return integral_conversion(nstring, output);
+    }
+    if(std::isspace(static_cast<unsigned char>(input.back()))) {
+        return integral_conversion(trim_copy(input), output);
+    }
+    if(input.compare(0, 2, "0o") == 0 || input.compare(0, 2, "0O") == 0) {
+        val = nullptr;
+        errno = 0;
+        output_ll = std::strtoll(input.c_str() + 2, &val, 8);
+        if(errno == ERANGE) {
+            return false;
+        }
+        output = static_cast<T>(output_ll);
+        return (val == (input.c_str() + input.size()) && static_cast<std::int64_t>(output) == output_ll);
+    }
+    if(input.compare(0, 2, "0b") == 0 || input.compare(0, 2, "0B") == 0) {
+        // LCOV_EXCL_START
+        // In some new compilers including the coverage testing one binary strings are handled properly in strtoll
+        // automatically so this coverage is missing but is well tested in other compilers
+        val = nullptr;
+        errno = 0;
+        output_ll = std::strtoll(input.c_str() + 2, &val, 2);
+        if(errno == ERANGE) {
+            return false;
+        }
+        output = static_cast<T>(output_ll);
+        return (val == (input.c_str() + input.size()) && static_cast<std::int64_t>(output) == output_ll);
+        // LCOV_EXCL_STOP
+    }
+    return false;
+}
+
+/// Convert a flag into an integer value  typically binary flags sets errno to nonzero if conversion failed
+inline std::int64_t to_flag_value(std::string val) noexcept {
+    static const std::string trueString("true");
+    static const std::string falseString("false");
+    if(val == trueString) {
+        return 1;
+    }
+    if(val == falseString) {
+        return -1;
+    }
+    val = detail::to_lower(val);
+    std::int64_t ret = 0;
+    if(val.size() == 1) {
+        if(val[0] >= '1' && val[0] <= '9') {
+            return (static_cast<std::int64_t>(val[0]) - '0');
+        }
+        switch(val[0]) {
+        case '0':
+        case 'f':
+        case 'n':
+        case '-':
+            ret = -1;
+            break;
+        case 't':
+        case 'y':
+        case '+':
+            ret = 1;
+            break;
+        default:
+            errno = EINVAL;
+            return -1;
+        }
+        return ret;
+    }
+    if(val == trueString || val == "on" || val == "yes" || val == "enable") {
+        ret = 1;
+    } else if(val == falseString || val == "off" || val == "no" || val == "disable") {
+        ret = -1;
+    } else {
+        char *loc_ptr{nullptr};
+        ret = std::strtoll(val.c_str(), &loc_ptr, 0);
+        if(loc_ptr != (val.c_str() + val.size()) && errno == 0) {
+            errno = EINVAL;
+        }
+    }
+    return ret;
+}
+
+/// Integer conversion
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::integral_value ||
+                          classify_object<T>::value == object_category::unsigned_integral,
+                      detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    return integral_conversion(input, output);
+}
+
+/// char values
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::char_value, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    if(input.size() == 1) {
+        output = static_cast<T>(input[0]);
+        return true;
+    }
+    return integral_conversion(input, output);
+}
+
+/// Boolean values
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::boolean_value, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    errno = 0;
+    auto out = to_flag_value(input);
+    if(errno == 0) {
+        output = (out > 0);
+    } else if(errno == ERANGE) {
+        output = (input[0] != '-');
+    } else {
+        return false;
+    }
+    return true;
+}
+
+/// Floats
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::floating_point, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    if(input.empty()) {
+        return false;
+    }
+    char *val = nullptr;
+    auto output_ld = std::strtold(input.c_str(), &val);
+    output = static_cast<T>(output_ld);
+    if(val == (input.c_str() + input.size())) {
+        return true;
+    }
+    while(std::isspace(static_cast<unsigned char>(*val))) {
+        ++val;
+        if(val == (input.c_str() + input.size())) {
+            return true;
+        }
+    }
+
+    // remove separators
+    if(input.find_first_of("_'") != std::string::npos) {
+        std::string nstring = input;
+        nstring.erase(std::remove(nstring.begin(), nstring.end(), '_'), nstring.end());
+        nstring.erase(std::remove(nstring.begin(), nstring.end(), '\''), nstring.end());
+        return lexical_cast(nstring, output);
+    }
+    return false;
+}
+
+/// complex
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::complex_number, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    using XC = typename wrapped_type<T, double>::type;
+    XC x{0.0}, y{0.0};
+    auto str1 = input;
+    bool worked = false;
+    auto nloc = str1.find_last_of("+-");
+    if(nloc != std::string::npos && nloc > 0) {
+        worked = lexical_cast(str1.substr(0, nloc), x);
+        str1 = str1.substr(nloc);
+        if(str1.back() == 'i' || str1.back() == 'j')
+            str1.pop_back();
+        worked = worked && lexical_cast(str1, y);
+    } else {
+        if(str1.back() == 'i' || str1.back() == 'j') {
+            str1.pop_back();
+            worked = lexical_cast(str1, y);
+            x = XC{0};
+        } else {
+            worked = lexical_cast(str1, x);
+            y = XC{0};
+        }
+    }
+    if(worked) {
+        output = T{x, y};
+        return worked;
+    }
+    return from_stream(input, output);
+}
+
+/// String and similar direct assignment
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::string_assignable, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    output = input;
+    return true;
+}
+
+/// String and similar constructible and copy assignment
+template <
+    typename T,
+    enable_if_t<classify_object<T>::value == object_category::string_constructible, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    output = T(input);
+    return true;
+}
+
+/// Wide strings
+template <
+    typename T,
+    enable_if_t<classify_object<T>::value == object_category::wstring_assignable, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    output = widen(input);
+    return true;
+}
+
+template <
+    typename T,
+    enable_if_t<classify_object<T>::value == object_category::wstring_constructible, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    output = T{widen(input)};
+    return true;
+}
+
+/// Enumerations
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::enumeration, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    typename std::underlying_type<T>::type val;
+    if(!integral_conversion(input, val)) {
+        return false;
+    }
+    output = static_cast<T>(val);
+    return true;
+}
+
+/// wrapper types
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::wrapper_value &&
+                          std::is_assignable<T &, typename T::value_type>::value,
+                      detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    typename T::value_type val;
+    if(lexical_cast(input, val)) {
+        output = val;
+        return true;
+    }
+    return from_stream(input, output);
+}
+
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::wrapper_value &&
+                          !std::is_assignable<T &, typename T::value_type>::value && std::is_assignable<T &, T>::value,
+                      detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    typename T::value_type val;
+    if(lexical_cast(input, val)) {
+        output = T{val};
+        return true;
+    }
+    return from_stream(input, output);
+}
+
+/// Assignable from double or int
+template <
+    typename T,
+    enable_if_t<classify_object<T>::value == object_category::number_constructible, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    int val = 0;
+    if(integral_conversion(input, val)) {
+        output = T(val);
+        return true;
+    }
+
+    double dval = 0.0;
+    if(lexical_cast(input, dval)) {
+        output = T{dval};
+        return true;
+    }
+
+    return from_stream(input, output);
+}
+
+/// Assignable from int
+template <
+    typename T,
+    enable_if_t<classify_object<T>::value == object_category::integer_constructible, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    int val = 0;
+    if(integral_conversion(input, val)) {
+        output = T(val);
+        return true;
+    }
+    return from_stream(input, output);
+}
+
+/// Assignable from double
+template <
+    typename T,
+    enable_if_t<classify_object<T>::value == object_category::double_constructible, detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    double val = 0.0;
+    if(lexical_cast(input, val)) {
+        output = T{val};
+        return true;
+    }
+    return from_stream(input, output);
+}
+
+/// Non-string convertible from an int
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::other && std::is_assignable<T &, int>::value,
+                      detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    int val = 0;
+    if(integral_conversion(input, val)) {
+#ifdef _MSC_VER
+#pragma warning(push)
+#pragma warning(disable : 4800)
+#endif
+        // with Atomic<XX> this could produce a warning due to the conversion but if atomic gets here it is an old style
+        // so will most likely still work
+        output = val;
+#ifdef _MSC_VER
+#pragma warning(pop)
+#endif
+        return true;
+    }
+    // LCOV_EXCL_START
+    // This version of cast is only used for odd cases in an older compilers the fail over
+    // from_stream is tested elsewhere an not relevant for coverage here
+    return from_stream(input, output);
+    // LCOV_EXCL_STOP
+}
+
+/// Non-string parsable by a stream
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::other && !std::is_assignable<T &, int>::value &&
+                          is_istreamable<T>::value,
+                      detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string &input, T &output) {
+    return from_stream(input, output);
+}
+
+/// Fallback overload that prints a human-readable error for types that we don't recognize and that don't have a
+/// user-supplied lexical_cast overload.
+template <typename T,
+          enable_if_t<classify_object<T>::value == object_category::other && !std::is_assignable<T &, int>::value &&
+                          !is_istreamable<T>::value && !adl_detail::is_lexical_castable<T>::value,
+                      detail::enabler> = detail::dummy>
+bool lexical_cast(const std::string & /*input*/, T & /*output*/) {
+    static_assert(!std::is_same<T, T>::value,  // Can't just write false here.
+                  "option object type must have a lexical cast overload or streaming input operator(>>) defined, if it "
+                  "is convertible from another type use the add_option<T, XC>(...) with XC being the known type");
+    return false;
+}
+
+/// Assign a value through lexical cast operations
+/// Strings can be empty so we need to do a little different
+template <typename AssignTo,
+          typename ConvertTo,
+          enable_if_t<std::is_same<AssignTo, ConvertTo>::value &&
+                          (classify_object<AssignTo>::value == object_category::string_assignable ||
+                           classify_object<AssignTo>::value == object_category::string_constructible ||
+                           classify_object<AssignTo>::value == object_category::wstring_assignable ||
+                           classify_object<AssignTo>::value == object_category::wstring_constructible),
+                      detail::enabler> = detail::dummy>
+bool lexical_assign(const std::string &input, AssignTo &output) {
+    return lexical_cast(input, output);
+}
+
+/// Assign a value through lexical cast operations
+template <typename AssignTo,
+          typename ConvertTo,
+          enable_if_t<std::is_same<AssignTo, ConvertTo>::value && std::is_assignable<AssignTo &, AssignTo>::value &&
+                          classify_object<AssignTo>::value != object_category::string_assignable &&
+                          classify_object<AssignTo>::value != object_category::string_constructible &&
+                          classify_object<AssignTo>::value != object_category::wstring_assignable &&
+                          classify_object<AssignTo>::value != object_category::wstring_constructible,
+                      detail::enabler> = detail::dummy>
+bool lexical_assign(const std::string &input, AssignTo &output) {
+    if(input.empty()) {
+        output = AssignTo{};
+        return true;
+    }
+
+    return lexical_cast(input, output);
+}  // LCOV_EXCL_LINE
+
+/// Assign a value through lexical cast operations
+template <typename AssignTo,
+          typename ConvertTo,
+          enable_if_t<std::is_same<AssignTo, ConvertTo>::value && !std::is_assignable<AssignTo &, AssignTo>::value &&
+                          classify_object<AssignTo>::value == object_category::wrapper_value,
+                      detail::enabler> = detail::dummy>
+bool lexical_assign(const std::string &input, AssignTo &output) {
+    if(input.empty()) {
+        typename AssignTo::value_type emptyVal{};
+        output = emptyVal;
+        return true;
+    }
+    return lexical_cast(input, output);
+}
+
+/// Assign a value through lexical cast operations for int compatible values
+/// mainly for atomic operations on some compilers
+template <typename AssignTo,
+          typename ConvertTo,
+          enable_if_t<std::is_same<AssignTo, ConvertTo>::value && !std::is_assignable<AssignTo &, AssignTo>::value &&
+                          classify_object<AssignTo>::value != object_category::wrapper_value &&
+                          std::is_assignable<AssignTo &, int>::value,
+                      detail::enabler> = detail::dummy>
+bool lexical_assign(const std::string &input, AssignTo &output) {
+    if(input.empty()) {
+        output = 0;
+        return true;
+    }
+    int val{0};
+    if(lexical_cast(input, val)) {
+#if defined(__clang__)
+/* on some older clang compilers */
+#pragma clang diagnostic push
+#pragma clang diagnostic ignored "-Wsign-conversion"
+#endif
+        output = val;
+#if defined(__clang__)
+#pragma clang diagnostic pop
+#endif
+        return true;
+    }
+    return false;
+}
+
+/// Assign a value converted from a string in lexical cast to the output value directly
+template <typename AssignTo,
+          typename ConvertTo,
+          enable_if_t<!std::is_same<AssignTo, ConvertTo>::value && std::is_assignable<AssignTo &, ConvertTo &>::value,
+                      detail::enabler> = detail::dummy>
+bool lexical_assign(const std::string &input, AssignTo &output) {
+    ConvertTo val{};
+    bool parse_result = (!input.empty()) ? lexical_cast(input, val) : true;
+    if(parse_result) {
+        output = val;
+    }
+    return parse_result;
+}
+
+/// Assign a value from a lexical cast through constructing a value and move assigning it
+template <
+    typename AssignTo,
+    typename ConvertTo,
+    enable_if_t<!std::is_same<AssignTo, ConvertTo>::value && !std::is_assignable<AssignTo &, ConvertTo &>::value &&
+                    std::is_move_assignable<AssignTo>::value,
+                detail::enabler> = detail::dummy>
+bool lexical_assign(const std::string &input, AssignTo &output) {
+    ConvertTo val{};
+    bool parse_result = input.empty() ? true : lexical_cast(input, val);
+    if(parse_result) {
+        output = AssignTo(val);  // use () form of constructor to allow some implicit conversions
+    }
+    return parse_result;
+}
+
+/// primary lexical conversion operation, 1 string to 1 type of some kind
+template <typename AssignTo,
+          typename ConvertTo,
+          enable_if_t<classify_object<ConvertTo>::value <= object_category::other &&
+                          classify_object<AssignTo>::value <= object_category::wrapper_value,
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std ::string> &strings, AssignTo &output) {
+    return lexical_assign<AssignTo, ConvertTo>(strings[0], output);
+}
+
+/// Lexical conversion if there is only one element but the conversion type is for two, then call a two element
+/// constructor
+template <typename AssignTo,
+          typename ConvertTo,
+          enable_if_t<(type_count<AssignTo>::value <= 2) && expected_count<AssignTo>::value == 1 &&
+                          is_tuple_like<ConvertTo>::value && type_count_base<ConvertTo>::value == 2,
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std ::string> &strings, AssignTo &output) {
+    // the remove const is to handle pair types coming from a container
+    using FirstType = typename std::remove_const<typename std::tuple_element<0, ConvertTo>::type>::type;
+    using SecondType = typename std::tuple_element<1, ConvertTo>::type;
+    FirstType v1;
+    SecondType v2;
+    bool retval = lexical_assign<FirstType, FirstType>(strings[0], v1);
+    retval = retval && lexical_assign<SecondType, SecondType>((strings.size() > 1) ? strings[1] : std::string{}, v2);
+    if(retval) {
+        output = AssignTo{v1, v2};
+    }
+    return retval;
+}
+
+/// Lexical conversion of a container types of single elements
+template <class AssignTo,
+          class ConvertTo,
+          enable_if_t<is_mutable_container<AssignTo>::value && is_mutable_container<ConvertTo>::value &&
+                          type_count<ConvertTo>::value == 1,
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std ::string> &strings, AssignTo &output) {
+    output.erase(output.begin(), output.end());
+    if(strings.empty()) {
+        return true;
+    }
+    if(strings.size() == 1 && strings[0] == "{}") {
+        return true;
+    }
+    bool skip_remaining = false;
+    if(strings.size() == 2 && strings[0] == "{}" && is_separator(strings[1])) {
+        skip_remaining = true;
+    }
+    for(const auto &elem : strings) {
+        typename AssignTo::value_type out;
+        bool retval = lexical_assign<typename AssignTo::value_type, typename ConvertTo::value_type>(elem, out);
+        if(!retval) {
+            return false;
+        }
+        output.insert(output.end(), std::move(out));
+        if(skip_remaining) {
+            break;
+        }
+    }
+    return (!output.empty());
+}
+
+/// Lexical conversion for complex types
+template <class AssignTo, class ConvertTo, enable_if_t<is_complex<ConvertTo>::value, detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std::string> &strings, AssignTo &output) {
+
+    if(strings.size() >= 2 && !strings[1].empty()) {
+        using XC2 = typename wrapped_type<ConvertTo, double>::type;
+        XC2 x{0.0}, y{0.0};
+        auto str1 = strings[1];
+        if(str1.back() == 'i' || str1.back() == 'j') {
+            str1.pop_back();
+        }
+        auto worked = lexical_cast(strings[0], x) && lexical_cast(str1, y);
+        if(worked) {
+            output = ConvertTo{x, y};
+        }
+        return worked;
+    }
+    return lexical_assign<AssignTo, ConvertTo>(strings[0], output);
+}
+
+/// Conversion to a vector type using a particular single type as the conversion type
+template <class AssignTo,
+          class ConvertTo,
+          enable_if_t<is_mutable_container<AssignTo>::value && (expected_count<ConvertTo>::value == 1) &&
+                          (type_count<ConvertTo>::value == 1),
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std ::string> &strings, AssignTo &output) {
+    bool retval = true;
+    output.clear();
+    output.reserve(strings.size());
+    for(const auto &elem : strings) {
+
+        output.emplace_back();
+        retval = retval && lexical_assign<typename AssignTo::value_type, ConvertTo>(elem, output.back());
+    }
+    return (!output.empty()) && retval;
+}
+
+// forward declaration
+
+/// Lexical conversion of a container types with conversion type of two elements
+template <class AssignTo,
+          class ConvertTo,
+          enable_if_t<is_mutable_container<AssignTo>::value && is_mutable_container<ConvertTo>::value &&
+                          type_count_base<ConvertTo>::value == 2,
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(std::vector<std::string> strings, AssignTo &output);
+
+/// Lexical conversion of a vector types with type_size >2 forward declaration
+template <class AssignTo,
+          class ConvertTo,
+          enable_if_t<is_mutable_container<AssignTo>::value && is_mutable_container<ConvertTo>::value &&
+                          type_count_base<ConvertTo>::value != 2 &&
+                          ((type_count<ConvertTo>::value > 2) ||
+                           (type_count<ConvertTo>::value > type_count_base<ConvertTo>::value)),
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std::string> &strings, AssignTo &output);
+
+/// Conversion for tuples
+template <class AssignTo,
+          class ConvertTo,
+          enable_if_t<is_tuple_like<AssignTo>::value && is_tuple_like<ConvertTo>::value &&
+                          (type_count_base<ConvertTo>::value != type_count<ConvertTo>::value ||
+                           type_count<ConvertTo>::value > 2),
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std::string> &strings, AssignTo &output);  // forward declaration
+
+/// Conversion for operations where the assigned type is some class but the conversion is a mutable container or large
+/// tuple
+template <typename AssignTo,
+          typename ConvertTo,
+          enable_if_t<!is_tuple_like<AssignTo>::value && !is_mutable_container<AssignTo>::value &&
+                          classify_object<ConvertTo>::value != object_category::wrapper_value &&
+                          (is_mutable_container<ConvertTo>::value || type_count<ConvertTo>::value > 2),
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std ::string> &strings, AssignTo &output) {
+
+    if(strings.size() > 1 || (!strings.empty() && !(strings.front().empty()))) {
+        ConvertTo val;
+        auto retval = lexical_conversion<ConvertTo, ConvertTo>(strings, val);
+        output = AssignTo{val};
+        return retval;
+    }
+    output = AssignTo{};
+    return true;
+}
+
+/// function template for converting tuples if the static Index is greater than the tuple size
+template <class AssignTo, class ConvertTo, std::size_t I>
+inline typename std::enable_if<(I >= type_count_base<AssignTo>::value), bool>::type
+tuple_conversion(const std::vector<std::string> &, AssignTo &) {
+    return true;
+}
+
+/// Conversion of a tuple element where the type size ==1 and not a mutable container
+template <class AssignTo, class ConvertTo>
+inline typename std::enable_if<!is_mutable_container<ConvertTo>::value && type_count<ConvertTo>::value == 1, bool>::type
+tuple_type_conversion(std::vector<std::string> &strings, AssignTo &output) {
+    auto retval = lexical_assign<AssignTo, ConvertTo>(strings[0], output);
+    strings.erase(strings.begin());
+    return retval;
+}
+
+/// Conversion of a tuple element where the type size !=1 but the size is fixed and not a mutable container
+template <class AssignTo, class ConvertTo>
+inline typename std::enable_if<!is_mutable_container<ConvertTo>::value && (type_count<ConvertTo>::value > 1) &&
+                                   type_count<ConvertTo>::value == type_count_min<ConvertTo>::value,
+                               bool>::type
+tuple_type_conversion(std::vector<std::string> &strings, AssignTo &output) {
+    auto retval = lexical_conversion<AssignTo, ConvertTo>(strings, output);
+    strings.erase(strings.begin(), strings.begin() + type_count<ConvertTo>::value);
+    return retval;
+}
+
+/// Conversion of a tuple element where the type is a mutable container or a type with different min and max type sizes
+template <class AssignTo, class ConvertTo>
+inline typename std::enable_if<is_mutable_container<ConvertTo>::value ||
+                                   type_count<ConvertTo>::value != type_count_min<ConvertTo>::value,
+                               bool>::type
+tuple_type_conversion(std::vector<std::string> &strings, AssignTo &output) {
+
+    std::size_t index{subtype_count_min<ConvertTo>::value};
+    const std::size_t mx_count{subtype_count<ConvertTo>::value};
+    const std::size_t mx{(std::min)(mx_count, strings.size() - 1)};
+
+    while(index < mx) {
+        if(is_separator(strings[index])) {
+            break;
+        }
+        ++index;
+    }
+    bool retval = lexical_conversion<AssignTo, ConvertTo>(
+        std::vector<std::string>(strings.begin(), strings.begin() + static_cast<std::ptrdiff_t>(index)), output);
+    if(strings.size() > index) {
+        strings.erase(strings.begin(), strings.begin() + static_cast<std::ptrdiff_t>(index) + 1);
+    } else {
+        strings.clear();
+    }
+    return retval;
+}
+
+/// Tuple conversion operation
+template <class AssignTo, class ConvertTo, std::size_t I>
+inline typename std::enable_if<(I < type_count_base<AssignTo>::value), bool>::type
+tuple_conversion(std::vector<std::string> strings, AssignTo &output) {
+    bool retval = true;
+    using ConvertToElement = typename std::
+        conditional<is_tuple_like<ConvertTo>::value, typename std::tuple_element<I, ConvertTo>::type, ConvertTo>::type;
+    if(!strings.empty()) {
+        retval = retval && tuple_type_conversion<typename std::tuple_element<I, AssignTo>::type, ConvertToElement>(
+                               strings, std::get<I>(output));
+    }
+    retval = retval && tuple_conversion<AssignTo, ConvertTo, I + 1>(std::move(strings), output);
+    return retval;
+}
+
+/// Lexical conversion of a container types with tuple elements of size 2
+template <class AssignTo,
+          class ConvertTo,
+          enable_if_t<is_mutable_container<AssignTo>::value && is_mutable_container<ConvertTo>::value &&
+                          type_count_base<ConvertTo>::value == 2,
+                      detail::enabler>>
+bool lexical_conversion(std::vector<std::string> strings, AssignTo &output) {
+    output.clear();
+    while(!strings.empty()) {
+
+        typename std::remove_const<typename std::tuple_element<0, typename ConvertTo::value_type>::type>::type v1;
+        typename std::tuple_element<1, typename ConvertTo::value_type>::type v2;
+        bool retval = tuple_type_conversion<decltype(v1), decltype(v1)>(strings, v1);
+        if(!strings.empty()) {
+            retval = retval && tuple_type_conversion<decltype(v2), decltype(v2)>(strings, v2);
+        }
+        if(retval) {
+            output.insert(output.end(), typename AssignTo::value_type{v1, v2});
+        } else {
+            return false;
+        }
+    }
+    return (!output.empty());
+}
+
+/// lexical conversion of tuples with type count>2 or tuples of types of some element with a type size>=2
+template <class AssignTo,
+          class ConvertTo,
+          enable_if_t<is_tuple_like<AssignTo>::value && is_tuple_like<ConvertTo>::value &&
+                          (type_count_base<ConvertTo>::value != type_count<ConvertTo>::value ||
+                           type_count<ConvertTo>::value > 2),
+                      detail::enabler>>
+bool lexical_conversion(const std::vector<std ::string> &strings, AssignTo &output) {
+    static_assert(
+        !is_tuple_like<ConvertTo>::value || type_count_base<AssignTo>::value == type_count_base<ConvertTo>::value,
+        "if the conversion type is defined as a tuple it must be the same size as the type you are converting to");
+    return tuple_conversion<AssignTo, ConvertTo, 0>(strings, output);
+}
+
+/// Lexical conversion of a vector types for everything but tuples of two elements and types of size 1
+template <class AssignTo,
+          class ConvertTo,
+          enable_if_t<is_mutable_container<AssignTo>::value && is_mutable_container<ConvertTo>::value &&
+                          type_count_base<ConvertTo>::value != 2 &&
+                          ((type_count<ConvertTo>::value > 2) ||
+                           (type_count<ConvertTo>::value > type_count_base<ConvertTo>::value)),
+                      detail::enabler>>
+bool lexical_conversion(const std::vector<std ::string> &strings, AssignTo &output) {
+    bool retval = true;
+    output.clear();
+    std::vector<std::string> temp;
+    std::size_t ii{0};
+    std::size_t icount{0};
+    std::size_t xcm{type_count<ConvertTo>::value};
+    auto ii_max = strings.size();
+    while(ii < ii_max) {
+        temp.push_back(strings[ii]);
+        ++ii;
+        ++icount;
+        if(icount == xcm || is_separator(temp.back()) || ii == ii_max) {
+            if(static_cast<int>(xcm) > type_count_min<ConvertTo>::value && is_separator(temp.back())) {
+                temp.pop_back();
+            }
+            typename AssignTo::value_type temp_out;
+            retval = retval &&
+                     lexical_conversion<typename AssignTo::value_type, typename ConvertTo::value_type>(temp, temp_out);
+            temp.clear();
+            if(!retval) {
+                return false;
+            }
+            output.insert(output.end(), std::move(temp_out));
+            icount = 0;
+        }
+    }
+    return retval;
+}
+
+/// conversion for wrapper types
+template <typename AssignTo,
+          class ConvertTo,
+          enable_if_t<classify_object<ConvertTo>::value == object_category::wrapper_value &&
+                          std::is_assignable<ConvertTo &, ConvertTo>::value,
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std::string> &strings, AssignTo &output) {
+    if(strings.empty() || strings.front().empty()) {
+        output = ConvertTo{};
+        return true;
+    }
+    typename ConvertTo::value_type val;
+    if(lexical_conversion<typename ConvertTo::value_type, typename ConvertTo::value_type>(strings, val)) {
+        output = ConvertTo{val};
+        return true;
+    }
+    return false;
+}
+
+/// conversion for wrapper types
+template <typename AssignTo,
+          class ConvertTo,
+          enable_if_t<classify_object<ConvertTo>::value == object_category::wrapper_value &&
+                          !std::is_assignable<AssignTo &, ConvertTo>::value,
+                      detail::enabler> = detail::dummy>
+bool lexical_conversion(const std::vector<std::string> &strings, AssignTo &output) {
+    using ConvertType = typename ConvertTo::value_type;
+    if(strings.empty() || strings.front().empty()) {
+        output = ConvertType{};
+        return true;
+    }
+    ConvertType val;
+    if(lexical_conversion<typename ConvertTo::value_type, typename ConvertTo::value_type>(strings, val)) {
+        output = val;
+        return true;
+    }
+    return false;
+}
+
+/// Sum a vector of strings
+inline std::string sum_string_vector(const std::vector<std::string> &values) {
+    double val{0.0};
+    bool fail{false};
+    std::string output;
+    for(const auto &arg : values) {
+        double tv{0.0};
+        auto comp = lexical_cast(arg, tv);
+        if(!comp) {
+            errno = 0;
+            auto fv = detail::to_flag_value(arg);
+            fail = (errno != 0);
+            if(fail) {
+                break;
+            }
+            tv = static_cast<double>(fv);
+        }
+        val += tv;
+    }
+    if(fail) {
+        for(const auto &arg : values) {
+            output.append(arg);
+        }
+    } else {
+        std::ostringstream out;
+        out.precision(16);
+        out << val;
+        output = out.str();
+    }
+    return output;
+}
+
+}  // namespace detail
+
+
+
+namespace detail {
+
+// Returns false if not a short option. Otherwise, sets opt name and rest and returns true
+CLI11_INLINE bool split_short(const std::string &current, std::string &name, std::string &rest);
+
+// Returns false if not a long option. Otherwise, sets opt name and other side of = and returns true
+CLI11_INLINE bool split_long(const std::string &current, std::string &name, std::string &value);
+
+// Returns false if not a windows style option. Otherwise, sets opt name and value and returns true
+CLI11_INLINE bool split_windows_style(const std::string &current, std::string &name, std::string &value);
+
+// Splits a string into multiple long and short names
+CLI11_INLINE std::vector<std::string> split_names(std::string current);
+
+/// extract default flag values either {def} or starting with a !
+CLI11_INLINE std::vector<std::pair<std::string, std::string>> get_default_flag_values(const std::string &str);
+
+/// Get a vector of short names, one of long names, and a single name
+CLI11_INLINE std::tuple<std::vector<std::string>, std::vector<std::string>, std::string>
+get_names(const std::vector<std::string> &input, bool allow_non_standard = false);
+
+}  // namespace detail
+
+
+
+namespace detail {
+
+CLI11_INLINE bool split_short(const std::string &current, std::string &name, std::string &rest) {
+    if(current.size() > 1 && current[0] == '-' && valid_first_char(current[1])) {
+        name = current.substr(1, 1);
+        rest = current.substr(2);
+        return true;
+    }
+    return false;
+}
+
+CLI11_INLINE bool split_long(const std::string &current, std::string &name, std::string &value) {
+    if(current.size() > 2 && current.compare(0, 2, "--") == 0 && valid_first_char(current[2])) {
+        auto loc = current.find_first_of('=');
+        if(loc != std::string::npos) {
+            name = current.substr(2, loc - 2);
+            value = current.substr(loc + 1);
+        } else {
+            name = current.substr(2);
+            value = "";
+        }
+        return true;
+    }
+    return false;
+}
+
+CLI11_INLINE bool split_windows_style(const std::string &current, std::string &name, std::string &value) {
+    if(current.size() > 1 && current[0] == '/' && valid_first_char(current[1])) {
+        auto loc = current.find_first_of(':');
+        if(loc != std::string::npos) {
+            name = current.substr(1, loc - 1);
+            value = current.substr(loc + 1);
+        } else {
+            name = current.substr(1);
+            value = "";
+        }
+        return true;
+    }
+    return false;
+}
+
+CLI11_INLINE std::vector<std::string> split_names(std::string current) {
+    std::vector<std::string> output;
+    std::size_t val = 0;
+    while((val = current.find(',')) != std::string::npos) {
+        output.push_back(trim_copy(current.substr(0, val)));
+        current = current.substr(val + 1);
+    }
+    output.push_back(trim_copy(current));
+    return output;
+}
+
+CLI11_INLINE std::vector<std::pair<std::string, std::string>> get_default_flag_values(const std::string &str) {
+    std::vector<std::string> flags = split_names(str);
+    flags.erase(std::remove_if(flags.begin(),
+                               flags.end(),
+                               [](const std::string &name) {
+                                   return ((name.empty()) || (!(((name.find_first_of('{') != std::string::npos) &&
+                                                                 (name.back() == '}')) ||
+                                                                (name[0] == '!'))));
+                               }),
+                flags.end());
+    std::vector<std::pair<std::string, std::string>> output;
+    output.reserve(flags.size());
+    for(auto &flag : flags) {
+        auto def_start = flag.find_first_of('{');
+        std::string defval = "false";
+        if((def_start != std::string::npos) && (flag.back() == '}')) {
+            defval = flag.substr(def_start + 1);
+            defval.pop_back();
+            flag.erase(def_start, std::string::npos);  // NOLINT(readability-suspicious-call-argument)
+        }
+        flag.erase(0, flag.find_first_not_of("-!"));
+        output.emplace_back(flag, defval);
+    }
+    return output;
+}
+
+CLI11_INLINE std::tuple<std::vector<std::string>, std::vector<std::string>, std::string>
+get_names(const std::vector<std::string> &input, bool allow_non_standard) {
+
+    std::vector<std::string> short_names;
+    std::vector<std::string> long_names;
+    std::string pos_name;
+    for(std::string name : input) {
+        if(name.length() == 0) {
+            continue;
+        }
+        if(name.length() > 1 && name[0] == '-' && name[1] != '-') {
+            if(name.length() == 2 && valid_first_char(name[1])) {
+                short_names.emplace_back(1, name[1]);
+            } else if(name.length() > 2) {
+                if(allow_non_standard) {
+                    name = name.substr(1);
+                    if(valid_name_string(name)) {
+                        short_names.push_back(name);
+                    } else {
+                        throw BadNameString::BadLongName(name);
+                    }
+                } else {
+                    throw BadNameString::MissingDash(name);
+                }
+            } else {
+                throw BadNameString::OneCharName(name);
+            }
+        } else if(name.length() > 2 && name.substr(0, 2) == "--") {
+            name = name.substr(2);
+            if(valid_name_string(name)) {
+                long_names.push_back(name);
+            } else {
+                throw BadNameString::BadLongName(name);
+            }
+        } else if(name == "-" || name == "--" || name == "++") {
+            throw BadNameString::ReservedName(name);
+        } else {
+            if(!pos_name.empty()) {
+                throw BadNameString::MultiPositionalNames(name);
+            }
+            if(valid_name_string(name)) {
+                pos_name = name;
+            } else {
+                throw BadNameString::BadPositionalName(name);
+            }
+        }
+    }
+    return std::make_tuple(short_names, long_names, pos_name);
+}
+
+}  // namespace detail
+
+
+
+class App;
+
+/// Holds values to load into Options
+struct ConfigItem {
+    /// This is the list of parents
+    std::vector<std::string> parents{};
+
+    /// This is the name
+    std::string name{};
+    /// Listing of inputs
+    std::vector<std::string> inputs{};
+    /// @brief indicator if a multiline vector separator was inserted
+    bool multiline{false};
+    /// The list of parents and name joined by "."
+    CLI11_NODISCARD std::string fullname() const {
+        std::vector<std::string> tmp = parents;
+        tmp.emplace_back(name);
+        return detail::join(tmp, ".");
+        (void)multiline;  // suppression for cppcheck false positive
+    }
+};
+
+/// This class provides a converter for configuration files.
+class Config {
+  protected:
+    std::vector<ConfigItem> items{};
+
+  public:
+    /// Convert an app into a configuration
+    virtual std::string to_config(const App *, bool, bool, std::string) const = 0;
+
+    /// Convert a configuration into an app
+    virtual std::vector<ConfigItem> from_config(std::istream &) const = 0;
+
+    /// Get a flag value
+    CLI11_NODISCARD virtual std::string to_flag(const ConfigItem &item) const {
+        if(item.inputs.size() == 1) {
+            return item.inputs.at(0);
+        }
+        if(item.inputs.empty()) {
+            return "{}";
+        }
+        throw ConversionError::TooManyInputsFlag(item.fullname());  // LCOV_EXCL_LINE
+    }
+
+    /// Parse a config file, throw an error (ParseError:ConfigParseError or FileError) on failure
+    CLI11_NODISCARD std::vector<ConfigItem> from_file(const std::string &name) const {
+        std::ifstream input{name};
+        if(!input.good())
+            throw FileError::Missing(name);
+
+        return from_config(input);
+    }
+
+    /// Virtual destructor
+    virtual ~Config() = default;
+};
+
+/// This converter works with INI/TOML files; to write INI files use ConfigINI
+class ConfigBase : public Config {
+  protected:
+    /// the character used for comments
+    char commentChar = '#';
+    /// the character used to start an array '\0' is a default to not use
+    char arrayStart = '[';
+    /// the character used to end an array '\0' is a default to not use
+    char arrayEnd = ']';
+    /// the character used to separate elements in an array
+    char arraySeparator = ',';
+    /// the character used separate the name from the value
+    char valueDelimiter = '=';
+    /// the character to use around strings
+    char stringQuote = '"';
+    /// the character to use around single characters and literal strings
+    char literalQuote = '\'';
+    /// the maximum number of layers to allow
+    uint8_t maximumLayers{255};
+    /// the separator used to separator parent layers
+    char parentSeparatorChar{'.'};
+    /// comment default values
+    bool commentDefaultsBool = false;
+    /// specify the config reader should collapse repeated field names to a single vector
+    bool allowMultipleDuplicateFields{false};
+    /// Specify the configuration index to use for arrayed sections
+    int16_t configIndex{-1};
+    /// Specify the configuration section that should be used
+    std::string configSection{};
+
+  public:
+    std::string
+    to_config(const App * /*app*/, bool default_also, bool write_description, std::string prefix) const override;
+
+    std::vector<ConfigItem> from_config(std::istream &input) const override;
+    /// Specify the configuration for comment characters
+    ConfigBase *comment(char cchar) {
+        commentChar = cchar;
+        return this;
+    }
+    /// Specify the start and end characters for an array
+    ConfigBase *arrayBounds(char aStart, char aEnd) {
+        arrayStart = aStart;
+        arrayEnd = aEnd;
+        return this;
+    }
+    /// Specify the delimiter character for an array
+    ConfigBase *arrayDelimiter(char aSep) {
+        arraySeparator = aSep;
+        return this;
+    }
+    /// Specify the delimiter between a name and value
+    ConfigBase *valueSeparator(char vSep) {
+        valueDelimiter = vSep;
+        return this;
+    }
+    /// Specify the quote characters used around strings and literal strings
+    ConfigBase *quoteCharacter(char qString, char literalChar) {
+        stringQuote = qString;
+        literalQuote = literalChar;
+        return this;
+    }
+    /// Specify the maximum number of parents
+    ConfigBase *maxLayers(uint8_t layers) {
+        maximumLayers = layers;
+        return this;
+    }
+    /// Specify the separator to use for parent layers
+    ConfigBase *parentSeparator(char sep) {
+        parentSeparatorChar = sep;
+        return this;
+    }
+    /// comment default value options
+    ConfigBase *commentDefaults(bool comDef = true) {
+        commentDefaultsBool = comDef;
+        return this;
+    }
+    /// get a reference to the configuration section
+    std::string &sectionRef() { return configSection; }
+    /// get the section
+    CLI11_NODISCARD const std::string &section() const { return configSection; }
+    /// specify a particular section of the configuration file to use
+    ConfigBase *section(const std::string &sectionName) {
+        configSection = sectionName;
+        return this;
+    }
+
+    /// get a reference to the configuration index
+    int16_t &indexRef() { return configIndex; }
+    /// get the section index
+    CLI11_NODISCARD int16_t index() const { return configIndex; }
+    /// specify a particular index in the section to use (-1) for all sections to use
+    ConfigBase *index(int16_t sectionIndex) {
+        configIndex = sectionIndex;
+        return this;
+    }
+    /// specify that multiple duplicate arguments should be merged even if not sequential
+    ConfigBase *allowDuplicateFields(bool value = true) {
+        allowMultipleDuplicateFields = value;
+        return this;
+    }
+};
+
+/// the default Config is the TOML file format
+using ConfigTOML = ConfigBase;
+
+/// ConfigINI generates a "standard" INI compliant output
+class ConfigINI : public ConfigTOML {
+
+  public:
+    ConfigINI() {
+        commentChar = ';';
+        arrayStart = '\0';
+        arrayEnd = '\0';
+        arraySeparator = ' ';
+        valueDelimiter = '=';
+    }
+};
+
+
+
+class Option;
+
+/// @defgroup validator_group Validators
+
+/// @brief Some validators that are provided
+///
+/// These are simple `std::string(const std::string&)` validators that are useful. They return
+/// a string if the validation fails. A custom struct is provided, as well, with the same user
+/// semantics, but with the ability to provide a new type name.
+/// @{
+
+///
+class Validator {
+  protected:
+    /// This is the description function, if empty the description_ will be used
+    std::function<std::string()> desc_function_{[]() { return std::string{}; }};
+
+    /// This is the base function that is to be called.
+    /// Returns a string error message if validation fails.
+    std::function<std::string(std::string &)> func_{[](std::string &) { return std::string{}; }};
+    /// The name for search purposes of the Validator
+    std::string name_{};
+    /// A Validator will only apply to an indexed value (-1 is all elements)
+    int application_index_ = -1;
+    /// Enable for Validator to allow it to be disabled if need be
+    bool active_{true};
+    /// specify that a validator should not modify the input
+    bool non_modifying_{false};
+
+    Validator(std::string validator_desc, std::function<std::string(std::string &)> func)
+        : desc_function_([validator_desc]() { return validator_desc; }), func_(std::move(func)) {}
+
+  public:
+    Validator() = default;
+    /// Construct a Validator with just the description string
+    explicit Validator(std::string validator_desc) : desc_function_([validator_desc]() { return validator_desc; }) {}
+    /// Construct Validator from basic information
+    Validator(std::function<std::string(std::string &)> op, std::string validator_desc, std::string validator_name = "")
+        : desc_function_([validator_desc]() { return validator_desc; }), func_(std::move(op)),
+          name_(std::move(validator_name)) {}
+    /// Set the Validator operation function
+    Validator &operation(std::function<std::string(std::string &)> op) {
+        func_ = std::move(op);
+        return *this;
+    }
+    /// This is the required operator for a Validator - provided to help
+    /// users (CLI11 uses the member `func` directly)
+    std::string operator()(std::string &str) const;
+
+    /// This is the required operator for a Validator - provided to help
+    /// users (CLI11 uses the member `func` directly)
+    std::string operator()(const std::string &str) const {
+        std::string value = str;
+        return (active_) ? func_(value) : std::string{};
+    }
+
+    /// Specify the type string
+    Validator &description(std::string validator_desc) {
+        desc_function_ = [validator_desc]() { return validator_desc; };
+        return *this;
+    }
+    /// Specify the type string
+    CLI11_NODISCARD Validator description(std::string validator_desc) const;
+
+    /// Generate type description information for the Validator
+    CLI11_NODISCARD std::string get_description() const {
+        if(active_) {
+            return desc_function_();
+        }
+        return std::string{};
+    }
+    /// Specify the type string
+    Validator &name(std::string validator_name) {
+        name_ = std::move(validator_name);
+        return *this;
+    }
+    /// Specify the type string
+    CLI11_NODISCARD Validator name(std::string validator_name) const {
+        Validator newval(*this);
+        newval.name_ = std::move(validator_name);
+        return newval;
+    }
+    /// Get the name of the Validator
+    CLI11_NODISCARD const std::string &get_name() const { return name_; }
+    /// Specify whether the Validator is active or not
+    Validator &active(bool active_val = true) {
+        active_ = active_val;
+        return *this;
+    }
+    /// Specify whether the Validator is active or not
+    CLI11_NODISCARD Validator active(bool active_val = true) const {
+        Validator newval(*this);
+        newval.active_ = active_val;
+        return newval;
+    }
+
+    /// Specify whether the Validator can be modifying or not
+    Validator &non_modifying(bool no_modify = true) {
+        non_modifying_ = no_modify;
+        return *this;
+    }
+    /// Specify the application index of a validator
+    Validator &application_index(int app_index) {
+        application_index_ = app_index;
+        return *this;
+    }
+    /// Specify the application index of a validator
+    CLI11_NODISCARD Validator application_index(int app_index) const {
+        Validator newval(*this);
+        newval.application_index_ = app_index;
+        return newval;
+    }
+    /// Get the current value of the application index
+    CLI11_NODISCARD int get_application_index() const { return application_index_; }
+    /// Get a boolean if the validator is active
+    CLI11_NODISCARD bool get_active() const { return active_; }
+
+    /// Get a boolean if the validator is allowed to modify the input returns true if it can modify the input
+    CLI11_NODISCARD bool get_modifying() const { return !non_modifying_; }
+
+    /// Combining validators is a new validator. Type comes from left validator if function, otherwise only set if the
+    /// same.
+    Validator operator&(const Validator &other) const;
+
+    /// Combining validators is a new validator. Type comes from left validator if function, otherwise only set if the
+    /// same.
+    Validator operator|(const Validator &other) const;
+
+    /// Create a validator that fails when a given validator succeeds
+    Validator operator!() const;
+
+  private:
+    void _merge_description(const Validator &val1, const Validator &val2, const std::string &merger);
+};
+
+/// Class wrapping some of the accessors of Validator
+class CustomValidator : public Validator {
+  public:
+};
+// The implementation of the built in validators is using the Validator class;
+// the user is only expected to use the const (static) versions (since there's no setup).
+// Therefore, this is in detail.
+namespace detail {
+
+/// CLI enumeration of different file types
+enum class path_type { nonexistent, file, directory };
+
+/// get the type of the path from a file name
+CLI11_INLINE path_type check_path(const char *file) noexcept;
+
+/// Check for an existing file (returns error message if check fails)
+class ExistingFileValidator : public Validator {
+  public:
+    ExistingFileValidator();
+};
+
+/// Check for an existing directory (returns error message if check fails)
+class ExistingDirectoryValidator : public Validator {
+  public:
+    ExistingDirectoryValidator();
+};
+
+/// Check for an existing path
+class ExistingPathValidator : public Validator {
+  public:
+    ExistingPathValidator();
+};
+
+/// Check for an non-existing path
+class NonexistentPathValidator : public Validator {
+  public:
+    NonexistentPathValidator();
+};
+
+/// Validate the given string is a legal ipv4 address
+class IPV4Validator : public Validator {
+  public:
+    IPV4Validator();
+};
+
+class EscapedStringTransformer : public Validator {
+  public:
+    EscapedStringTransformer();
+};
+
+}  // namespace detail
+
+// Static is not needed here, because global const implies static.
+
+/// Check for existing file (returns error message if check fails)
+const detail::ExistingFileValidator ExistingFile;
+
+/// Check for an existing directory (returns error message if check fails)
+const detail::ExistingDirectoryValidator ExistingDirectory;
+
+/// Check for an existing path
+const detail::ExistingPathValidator ExistingPath;
+
+/// Check for an non-existing path
+const detail::NonexistentPathValidator NonexistentPath;
+
+/// Check for an IP4 address
+const detail::IPV4Validator ValidIPV4;
+
+/// convert escaped characters into their associated values
+const detail::EscapedStringTransformer EscapedString;
+
+/// Validate the input as a particular type
+template <typename DesiredType> class TypeValidator : public Validator {
+  public:
+    explicit TypeValidator(const std::string &validator_name)
+        : Validator(validator_name, [](std::string &input_string) {
+              using CLI::detail::lexical_cast;
+              auto val = DesiredType();
+              if(!lexical_cast(input_string, val)) {
+                  return std::string("Failed parsing ") + input_string + " as a " + detail::type_name<DesiredType>();
+              }
+              return std::string();
+          }) {}
+    TypeValidator() : TypeValidator(detail::type_name<DesiredType>()) {}
+};
+
+/// Check for a number
+const TypeValidator<double> Number("NUMBER");
+
+/// Modify a path if the file is a particular default location, can be used as Check or transform
+/// with the error return optionally disabled
+class FileOnDefaultPath : public Validator {
+  public:
+    explicit FileOnDefaultPath(std::string default_path, bool enableErrorReturn = true);
+};
+
+/// Produce a range (factory). Min and max are inclusive.
+class Range : public Validator {
+  public:
+    /// This produces a range with min and max inclusive.
+    ///
+    /// Note that the constructor is templated, but the struct is not, so C++17 is not
+    /// needed to provide nice syntax for Range(a,b).
+    template <typename T>
+    Range(T min_val, T max_val, const std::string &validator_name = std::string{}) : Validator(validator_name) {
+        if(validator_name.empty()) {
+            std::stringstream out;
+            out << detail::type_name<T>() << " in [" << min_val << " - " << max_val << "]";
+            description(out.str());
+        }
+
+        func_ = [min_val, max_val](std::string &input) {
+            using CLI::detail::lexical_cast;
+            T val;
+            bool converted = lexical_cast(input, val);
+            if((!converted) || (val < min_val || val > max_val)) {
+                std::stringstream out;
+                out << "Value " << input << " not in range [";
+                out << min_val << " - " << max_val << "]";
+                return out.str();
+            }
+            return std::string{};
+        };
+    }
+
+    /// Range of one value is 0 to value
+    template <typename T>
+    explicit Range(T max_val, const std::string &validator_name = std::string{})
+        : Range(static_cast<T>(0), max_val, validator_name) {}
+};
+
+/// Check for a non negative number
+const Range NonNegativeNumber((std::numeric_limits<double>::max)(), "NONNEGATIVE");
+
+/// Check for a positive valued number (val>0.0), <double>::min  here is the smallest positive number
+const Range PositiveNumber((std::numeric_limits<double>::min)(), (std::numeric_limits<double>::max)(), "POSITIVE");
+
+/// Produce a bounded range (factory). Min and max are inclusive.
+class Bound : public Validator {
+  public:
+    /// This bounds a value with min and max inclusive.
+    ///
+    /// Note that the constructor is templated, but the struct is not, so C++17 is not
+    /// needed to provide nice syntax for Range(a,b).
+    template <typename T> Bound(T min_val, T max_val) {
+        std::stringstream out;
+        out << detail::type_name<T>() << " bounded to [" << min_val << " - " << max_val << "]";
+        description(out.str());
+
+        func_ = [min_val, max_val](std::string &input) {
+            using CLI::detail::lexical_cast;
+            T val;
+            bool converted = lexical_cast(input, val);
+            if(!converted) {
+                return std::string("Value ") + input + " could not be converted";
+            }
+            if(val < min_val)
+                input = detail::to_string(min_val);
+            else if(val > max_val)
+                input = detail::to_string(max_val);
+
+            return std::string{};
+        };
+    }
+
+    /// Range of one value is 0 to value
+    template <typename T> explicit Bound(T max_val) : Bound(static_cast<T>(0), max_val) {}
+};
+
+namespace detail {
+template <typename T,
+          enable_if_t<is_copyable_ptr<typename std::remove_reference<T>::type>::value, detail::enabler> = detail::dummy>
+auto smart_deref(T value) -> decltype(*value) {
+    return *value;
+}
+
+template <
+    typename T,
+    enable_if_t<!is_copyable_ptr<typename std::remove_reference<T>::type>::value, detail::enabler> = detail::dummy>
+typename std::remove_reference<T>::type &smart_deref(T &value) {
+    return value;
+}
+/// Generate a string representation of a set
+template <typename T> std::string generate_set(const T &set) {
+    using element_t = typename detail::element_type<T>::type;
+    using iteration_type_t = typename detail::pair_adaptor<element_t>::value_type;  // the type of the object pair
+    std::string out(1, '{');
+    out.append(detail::join(
+        detail::smart_deref(set),
+        [](const iteration_type_t &v) { return detail::pair_adaptor<element_t>::first(v); },
+        ","));
+    out.push_back('}');
+    return out;
+}
+
+/// Generate a string representation of a map
+template <typename T> std::string generate_map(const T &map, bool key_only = false) {
+    using element_t = typename detail::element_type<T>::type;
+    using iteration_type_t = typename detail::pair_adaptor<element_t>::value_type;  // the type of the object pair
+    std::string out(1, '{');
+    out.append(detail::join(
+        detail::smart_deref(map),
+        [key_only](const iteration_type_t &v) {
+            std::string res{detail::to_string(detail::pair_adaptor<element_t>::first(v))};
+
+            if(!key_only) {
+                res.append("->");
+                res += detail::to_string(detail::pair_adaptor<element_t>::second(v));
+            }
+            return res;
+        },
+        ","));
+    out.push_back('}');
+    return out;
+}
+
+template <typename C, typename V> struct has_find {
+    template <typename CC, typename VV>
+    static auto test(int) -> decltype(std::declval<CC>().find(std::declval<VV>()), std::true_type());
+    template <typename, typename> static auto test(...) -> decltype(std::false_type());
+
+    static const auto value = decltype(test<C, V>(0))::value;
+    using type = std::integral_constant<bool, value>;
+};
+
+/// A search function
+template <typename T, typename V, enable_if_t<!has_find<T, V>::value, detail::enabler> = detail::dummy>
+auto search(const T &set, const V &val) -> std::pair<bool, decltype(std::begin(detail::smart_deref(set)))> {
+    using element_t = typename detail::element_type<T>::type;
+    auto &setref = detail::smart_deref(set);
+    auto it = std::find_if(std::begin(setref), std::end(setref), [&val](decltype(*std::begin(setref)) v) {
+        return (detail::pair_adaptor<element_t>::first(v) == val);
+    });
+    return {(it != std::end(setref)), it};
+}
+
+/// A search function that uses the built in find function
+template <typename T, typename V, enable_if_t<has_find<T, V>::value, detail::enabler> = detail::dummy>
+auto search(const T &set, const V &val) -> std::pair<bool, decltype(std::begin(detail::smart_deref(set)))> {
+    auto &setref = detail::smart_deref(set);
+    auto it = setref.find(val);
+    return {(it != std::end(setref)), it};
+}
+
+/// A search function with a filter function
+template <typename T, typename V>
+auto search(const T &set, const V &val, const std::function<V(V)> &filter_function)
+    -> std::pair<bool, decltype(std::begin(detail::smart_deref(set)))> {
+    using element_t = typename detail::element_type<T>::type;
+    // do the potentially faster first search
+    auto res = search(set, val);
+    if((res.first) || (!(filter_function))) {
+        return res;
+    }
+    // if we haven't found it do the longer linear search with all the element translations
+    auto &setref = detail::smart_deref(set);
+    auto it = std::find_if(std::begin(setref), std::end(setref), [&](decltype(*std::begin(setref)) v) {
+        V a{detail::pair_adaptor<element_t>::first(v)};
+        a = filter_function(a);
+        return (a == val);
+    });
+    return {(it != std::end(setref)), it};
+}
+
+// the following suggestion was made by Nikita Ofitserov(@himikof)
+// done in templates to prevent compiler warnings on negation of unsigned numbers
+
+/// Do a check for overflow on signed numbers
+template <typename T>
+inline typename std::enable_if<std::is_signed<T>::value, T>::type overflowCheck(const T &a, const T &b) {
+    if((a > 0) == (b > 0)) {
+        return ((std::numeric_limits<T>::max)() / (std::abs)(a) < (std::abs)(b));
+    }
+    return ((std::numeric_limits<T>::min)() / (std::abs)(a) > -(std::abs)(b));
+}
+/// Do a check for overflow on unsigned numbers
+template <typename T>
+inline typename std::enable_if<!std::is_signed<T>::value, T>::type overflowCheck(const T &a, const T &b) {
+    return ((std::numeric_limits<T>::max)() / a < b);
+}
+
+/// Performs a *= b; if it doesn't cause integer overflow. Returns false otherwise.
+template <typename T> typename std::enable_if<std::is_integral<T>::value, bool>::type checked_multiply(T &a, T b) {
+    if(a == 0 || b == 0 || a == 1 || b == 1) {
+        a *= b;
+        return true;
+    }
+    if(a == (std::numeric_limits<T>::min)() || b == (std::numeric_limits<T>::min)()) {
+        return false;
+    }
+    if(overflowCheck(a, b)) {
+        return false;
+    }
+    a *= b;
+    return true;
+}
+
+/// Performs a *= b; if it doesn't equal infinity. Returns false otherwise.
+template <typename T>
+typename std::enable_if<std::is_floating_point<T>::value, bool>::type checked_multiply(T &a, T b) {
+    T c = a * b;
+    if(std::isinf(c) && !std::isinf(a) && !std::isinf(b)) {
+        return false;
+    }
+    a = c;
+    return true;
+}
+
+}  // namespace detail
+/// Verify items are in a set
+class IsMember : public Validator {
+  public:
+    using filter_fn_t = std::function<std::string(std::string)>;
+
+    /// This allows in-place construction using an initializer list
+    template <typename T, typename... Args>
+    IsMember(std::initializer_list<T> values, Args &&...args)
+        : IsMember(std::vector<T>(values), std::forward<Args>(args)...) {}
+
+    /// This checks to see if an item is in a set (empty function)
+    template <typename T> explicit IsMember(T &&set) : IsMember(std::forward<T>(set), nullptr) {}
+
+    /// This checks to see if an item is in a set: pointer or copy version. You can pass in a function that will filter
+    /// both sides of the comparison before computing the comparison.
+    template <typename T, typename F> explicit IsMember(T set, F filter_function) {
+
+        // Get the type of the contained item - requires a container have ::value_type
+        // if the type does not have first_type and second_type, these are both value_type
+        using element_t = typename detail::element_type<T>::type;             // Removes (smart) pointers if needed
+        using item_t = typename detail::pair_adaptor<element_t>::first_type;  // Is value_type if not a map
+
+        using local_item_t = typename IsMemberType<item_t>::type;  // This will convert bad types to good ones
+                                                                   // (const char * to std::string)
+
+        // Make a local copy of the filter function, using a std::function if not one already
+        std::function<local_item_t(local_item_t)> filter_fn = filter_function;
+
+        // This is the type name for help, it will take the current version of the set contents
+        desc_function_ = [set]() { return detail::generate_set(detail::smart_deref(set)); };
+
+        // This is the function that validates
+        // It stores a copy of the set pointer-like, so shared_ptr will stay alive
+        func_ = [set, filter_fn](std::string &input) {
+            using CLI::detail::lexical_cast;
+            local_item_t b;
+            if(!lexical_cast(input, b)) {
+                throw ValidationError(input);  // name is added later
+            }
+            if(filter_fn) {
+                b = filter_fn(b);
+            }
+            auto res = detail::search(set, b, filter_fn);
+            if(res.first) {
+                // Make sure the version in the input string is identical to the one in the set
+                if(filter_fn) {
+                    input = detail::value_string(detail::pair_adaptor<element_t>::first(*(res.second)));
+                }
+
+                // Return empty error string (success)
+                return std::string{};
+            }
+
+            // If you reach this point, the result was not found
+            return input + " not in " + detail::generate_set(detail::smart_deref(set));
+        };
+    }
+
+    /// You can pass in as many filter functions as you like, they nest (string only currently)
+    template <typename T, typename... Args>
+    IsMember(T &&set, filter_fn_t filter_fn_1, filter_fn_t filter_fn_2, Args &&...other)
+        : IsMember(
+              std::forward<T>(set),
+              [filter_fn_1, filter_fn_2](std::string a) { return filter_fn_2(filter_fn_1(a)); },
+              other...) {}
+};
+
+/// definition of the default transformation object
+template <typename T> using TransformPairs = std::vector<std::pair<std::string, T>>;
+
+/// Translate named items to other or a value set
+class Transformer : public Validator {
+  public:
+    using filter_fn_t = std::function<std::string(std::string)>;
+
+    /// This allows in-place construction
+    template <typename... Args>
+    Transformer(std::initializer_list<std::pair<std::string, std::string>> values, Args &&...args)
+        : Transformer(TransformPairs<std::string>(values), std::forward<Args>(args)...) {}
+
+    /// direct map of std::string to std::string
+    template <typename T> explicit Transformer(T &&mapping) : Transformer(std::forward<T>(mapping), nullptr) {}
+
+    /// This checks to see if an item is in a set: pointer or copy version. You can pass in a function that will filter
+    /// both sides of the comparison before computing the comparison.
+    template <typename T, typename F> explicit Transformer(T mapping, F filter_function) {
+
+        static_assert(detail::pair_adaptor<typename detail::element_type<T>::type>::value,
+                      "mapping must produce value pairs");
+        // Get the type of the contained item - requires a container have ::value_type
+        // if the type does not have first_type and second_type, these are both value_type
+        using element_t = typename detail::element_type<T>::type;             // Removes (smart) pointers if needed
+        using item_t = typename detail::pair_adaptor<element_t>::first_type;  // Is value_type if not a map
+        using local_item_t = typename IsMemberType<item_t>::type;             // Will convert bad types to good ones
+                                                                              // (const char * to std::string)
+
+        // Make a local copy of the filter function, using a std::function if not one already
+        std::function<local_item_t(local_item_t)> filter_fn = filter_function;
+
+        // This is the type name for help, it will take the current version of the set contents
+        desc_function_ = [mapping]() { return detail::generate_map(detail::smart_deref(mapping)); };
+
+        func_ = [mapping, filter_fn](std::string &input) {
+            using CLI::detail::lexical_cast;
+            local_item_t b;
+            if(!lexical_cast(input, b)) {
+                return std::string();
+                // there is no possible way we can match anything in the mapping if we can't convert so just return
+            }
+            if(filter_fn) {
+                b = filter_fn(b);
+            }
+            auto res = detail::search(mapping, b, filter_fn);
+            if(res.first) {
+                input = detail::value_string(detail::pair_adaptor<element_t>::second(*res.second));
+            }
+            return std::string{};
+        };
+    }
+
+    /// You can pass in as many filter functions as you like, they nest
+    template <typename T, typename... Args>
+    Transformer(T &&mapping, filter_fn_t filter_fn_1, filter_fn_t filter_fn_2, Args &&...other)
+        : Transformer(
+              std::forward<T>(mapping),
+              [filter_fn_1, filter_fn_2](std::string a) { return filter_fn_2(filter_fn_1(a)); },
+              other...) {}
+};
+
+/// translate named items to other or a value set
+class CheckedTransformer : public Validator {
+  public:
+    using filter_fn_t = std::function<std::string(std::string)>;
+
+    /// This allows in-place construction
+    template <typename... Args>
+    CheckedTransformer(std::initializer_list<std::pair<std::string, std::string>> values, Args &&...args)
+        : CheckedTransformer(TransformPairs<std::string>(values), std::forward<Args>(args)...) {}
+
+    /// direct map of std::string to std::string
+    template <typename T> explicit CheckedTransformer(T mapping) : CheckedTransformer(std::move(mapping), nullptr) {}
+
+    /// This checks to see if an item is in a set: pointer or copy version. You can pass in a function that will filter
+    /// both sides of the comparison before computing the comparison.
+    template <typename T, typename F> explicit CheckedTransformer(T mapping, F filter_function) {
+
+        static_assert(detail::pair_adaptor<typename detail::element_type<T>::type>::value,
+                      "mapping must produce value pairs");
+        // Get the type of the contained item - requires a container have ::value_type
+        // if the type does not have first_type and second_type, these are both value_type
+        using element_t = typename detail::element_type<T>::type;             // Removes (smart) pointers if needed
+        using item_t = typename detail::pair_adaptor<element_t>::first_type;  // Is value_type if not a map
+        using local_item_t = typename IsMemberType<item_t>::type;             // Will convert bad types to good ones
+                                                                              // (const char * to std::string)
+        using iteration_type_t = typename detail::pair_adaptor<element_t>::value_type;  // the type of the object pair
+
+        // Make a local copy of the filter function, using a std::function if not one already
+        std::function<local_item_t(local_item_t)> filter_fn = filter_function;
+
+        auto tfunc = [mapping]() {
+            std::string out("value in ");
+            out += detail::generate_map(detail::smart_deref(mapping)) + " OR {";
+            out += detail::join(
+                detail::smart_deref(mapping),
+                [](const iteration_type_t &v) { return detail::to_string(detail::pair_adaptor<element_t>::second(v)); },
+                ",");
+            out.push_back('}');
+            return out;
+        };
+
+        desc_function_ = tfunc;
+
+        func_ = [mapping, tfunc, filter_fn](std::string &input) {
+            using CLI::detail::lexical_cast;
+            local_item_t b;
+            bool converted = lexical_cast(input, b);
+            if(converted) {
+                if(filter_fn) {
+                    b = filter_fn(b);
+                }
+                auto res = detail::search(mapping, b, filter_fn);
+                if(res.first) {
+                    input = detail::value_string(detail::pair_adaptor<element_t>::second(*res.second));
+                    return std::string{};
+                }
+            }
+            for(const auto &v : detail::smart_deref(mapping)) {
+                auto output_string = detail::value_string(detail::pair_adaptor<element_t>::second(v));
+                if(output_string == input) {
+                    return std::string();
+                }
+            }
+
+            return "Check " + input + " " + tfunc() + " FAILED";
+        };
+    }
+
+    /// You can pass in as many filter functions as you like, they nest
+    template <typename T, typename... Args>
+    CheckedTransformer(T &&mapping, filter_fn_t filter_fn_1, filter_fn_t filter_fn_2, Args &&...other)
+        : CheckedTransformer(
+              std::forward<T>(mapping),
+              [filter_fn_1, filter_fn_2](std::string a) { return filter_fn_2(filter_fn_1(a)); },
+              other...) {}
+};
+
+/// Helper function to allow ignore_case to be passed to IsMember or Transform
+inline std::string ignore_case(std::string item) { return detail::to_lower(item); }
+
+/// Helper function to allow ignore_underscore to be passed to IsMember or Transform
+inline std::string ignore_underscore(std::string item) { return detail::remove_underscore(item); }
+
+/// Helper function to allow checks to ignore spaces to be passed to IsMember or Transform
+inline std::string ignore_space(std::string item) {
+    item.erase(std::remove(std::begin(item), std::end(item), ' '), std::end(item));
+    item.erase(std::remove(std::begin(item), std::end(item), '\t'), std::end(item));
+    return item;
+}
+
+/// Multiply a number by a factor using given mapping.
+/// Can be used to write transforms for SIZE or DURATION inputs.
+///
+/// Example:
+///   With mapping = `{"b"->1, "kb"->1024, "mb"->1024*1024}`
+///   one can recognize inputs like "100", "12kb", "100 MB",
+///   that will be automatically transformed to 100, 14448, 104857600.
+///
+/// Output number type matches the type in the provided mapping.
+/// Therefore, if it is required to interpret real inputs like "0.42 s",
+/// the mapping should be of a type <string, float> or <string, double>.
+class AsNumberWithUnit : public Validator {
+  public:
+    /// Adjust AsNumberWithUnit behavior.
+    /// CASE_SENSITIVE/CASE_INSENSITIVE controls how units are matched.
+    /// UNIT_OPTIONAL/UNIT_REQUIRED throws ValidationError
+    ///   if UNIT_REQUIRED is set and unit literal is not found.
+    enum Options {
+        CASE_SENSITIVE = 0,
+        CASE_INSENSITIVE = 1,
+        UNIT_OPTIONAL = 0,
+        UNIT_REQUIRED = 2,
+        DEFAULT = CASE_INSENSITIVE | UNIT_OPTIONAL
+    };
+
+    template <typename Number>
+    explicit AsNumberWithUnit(std::map<std::string, Number> mapping,
+                              Options opts = DEFAULT,
+                              const std::string &unit_name = "UNIT") {
+        description(generate_description<Number>(unit_name, opts));
+        validate_mapping(mapping, opts);
+
+        // transform function
+        func_ = [mapping, opts](std::string &input) -> std::string {
+            Number num{};
+
+            detail::rtrim(input);
+            if(input.empty()) {
+                throw ValidationError("Input is empty");
+            }
+
+            // Find split position between number and prefix
+            auto unit_begin = input.end();
+            while(unit_begin > input.begin() && std::isalpha(*(unit_begin - 1), std::locale())) {
+                --unit_begin;
+            }
+
+            std::string unit{unit_begin, input.end()};
+            input.resize(static_cast<std::size_t>(std::distance(input.begin(), unit_begin)));
+            detail::trim(input);
+
+            if(opts & UNIT_REQUIRED && unit.empty()) {
+                throw ValidationError("Missing mandatory unit");
+            }
+            if(opts & CASE_INSENSITIVE) {
+                unit = detail::to_lower(unit);
+            }
+            if(unit.empty()) {
+                using CLI::detail::lexical_cast;
+                if(!lexical_cast(input, num)) {
+                    throw ValidationError(std::string("Value ") + input + " could not be converted to " +
+                                          detail::type_name<Number>());
+                }
+                // No need to modify input if no unit passed
+                return {};
+            }
+
+            // find corresponding factor
+            auto it = mapping.find(unit);
+            if(it == mapping.end()) {
+                throw ValidationError(unit +
+                                      " unit not recognized. "
+                                      "Allowed values: " +
+                                      detail::generate_map(mapping, true));
+            }
+
+            if(!input.empty()) {
+                using CLI::detail::lexical_cast;
+                bool converted = lexical_cast(input, num);
+                if(!converted) {
+                    throw ValidationError(std::string("Value ") + input + " could not be converted to " +
+                                          detail::type_name<Number>());
+                }
+                // perform safe multiplication
+                bool ok = detail::checked_multiply(num, it->second);
+                if(!ok) {
+                    throw ValidationError(detail::to_string(num) + " multiplied by " + unit +
+                                          " factor would cause number overflow. Use smaller value.");
+                }
+            } else {
+                num = static_cast<Number>(it->second);
+            }
+
+            input = detail::to_string(num);
+
+            return {};
+        };
+    }
+
+  private:
+    /// Check that mapping contains valid units.
+    /// Update mapping for CASE_INSENSITIVE mode.
+    template <typename Number> static void validate_mapping(std::map<std::string, Number> &mapping, Options opts) {
+        for(auto &kv : mapping) {
+            if(kv.first.empty()) {
+                throw ValidationError("Unit must not be empty.");
+            }
+            if(!detail::isalpha(kv.first)) {
+                throw ValidationError("Unit must contain only letters.");
+            }
+        }
+
+        // make all units lowercase if CASE_INSENSITIVE
+        if(opts & CASE_INSENSITIVE) {
+            std::map<std::string, Number> lower_mapping;
+            for(auto &kv : mapping) {
+                auto s = detail::to_lower(kv.first);
+                if(lower_mapping.count(s)) {
+                    throw ValidationError(std::string("Several matching lowercase unit representations are found: ") +
+                                          s);
+                }
+                lower_mapping[detail::to_lower(kv.first)] = kv.second;
+            }
+            mapping = std::move(lower_mapping);
+        }
+    }
+
+    /// Generate description like this: NUMBER [UNIT]
+    template <typename Number> static std::string generate_description(const std::string &name, Options opts) {
+        std::stringstream out;
+        out << detail::type_name<Number>() << ' ';
+        if(opts & UNIT_REQUIRED) {
+            out << name;
+        } else {
+            out << '[' << name << ']';
+        }
+        return out.str();
+    }
+};
+
+inline AsNumberWithUnit::Options operator|(const AsNumberWithUnit::Options &a, const AsNumberWithUnit::Options &b) {
+    return static_cast<AsNumberWithUnit::Options>(static_cast<int>(a) | static_cast<int>(b));
+}
+
+/// Converts a human-readable size string (with unit literal) to uin64_t size.
+/// Example:
+///   "100" => 100
+///   "1 b" => 100
+///   "10Kb" => 10240 // you can configure this to be interpreted as kilobyte (*1000) or kibibyte (*1024)
+///   "10 KB" => 10240
+///   "10 kb" => 10240
+///   "10 kib" => 10240 // *i, *ib are always interpreted as *bibyte (*1024)
+///   "10kb" => 10240
+///   "2 MB" => 2097152
+///   "2 EiB" => 2^61 // Units up to exibyte are supported
+class AsSizeValue : public AsNumberWithUnit {
+  public:
+    using result_t = std::uint64_t;
+
+    /// If kb_is_1000 is true,
+    /// interpret 'kb', 'k' as 1000 and 'kib', 'ki' as 1024
+    /// (same applies to higher order units as well).
+    /// Otherwise, interpret all literals as factors of 1024.
+    /// The first option is formally correct, but
+    /// the second interpretation is more wide-spread
+    /// (see https://en.wikipedia.org/wiki/Binary_prefix).
+    explicit AsSizeValue(bool kb_is_1000);
+
+  private:
+    /// Get <size unit, factor> mapping
+    static std::map<std::string, result_t> init_mapping(bool kb_is_1000);
+
+    /// Cache calculated mapping
+    static std::map<std::string, result_t> get_mapping(bool kb_is_1000);
+};
+
+namespace detail {
+/// Split a string into a program name and command line arguments
+/// the string is assumed to contain a file name followed by other arguments
+/// the return value contains is a pair with the first argument containing the program name and the second
+/// everything else.
+CLI11_INLINE std::pair<std::string, std::string> split_program_name(std::string commandline);
+
+}  // namespace detail
+/// @}
+
+
+
+
+CLI11_INLINE std::string Validator::operator()(std::string &str) const {
+    std::string retstring;
+    if(active_) {
+        if(non_modifying_) {
+            std::string value = str;
+            retstring = func_(value);
+        } else {
+            retstring = func_(str);
+        }
+    }
+    return retstring;
+}
+
+CLI11_NODISCARD CLI11_INLINE Validator Validator::description(std::string validator_desc) const {
+    Validator newval(*this);
+    newval.desc_function_ = [validator_desc]() { return validator_desc; };
+    return newval;
+}
+
+CLI11_INLINE Validator Validator::operator&(const Validator &other) const {
+    Validator newval;
+
+    newval._merge_description(*this, other, " AND ");
+
+    // Give references (will make a copy in lambda function)
+    const std::function<std::string(std::string & filename)> &f1 = func_;
+    const std::function<std::string(std::string & filename)> &f2 = other.func_;
+
+    newval.func_ = [f1, f2](std::string &input) {
+        std::string s1 = f1(input);
+        std::string s2 = f2(input);
+        if(!s1.empty() && !s2.empty())
+            return std::string("(") + s1 + ") AND (" + s2 + ")";
+        return s1 + s2;
+    };
+
+    newval.active_ = active_ && other.active_;
+    newval.application_index_ = application_index_;
+    return newval;
+}
+
+CLI11_INLINE Validator Validator::operator|(const Validator &other) const {
+    Validator newval;
+
+    newval._merge_description(*this, other, " OR ");
+
+    // Give references (will make a copy in lambda function)
+    const std::function<std::string(std::string &)> &f1 = func_;
+    const std::function<std::string(std::string &)> &f2 = other.func_;
+
+    newval.func_ = [f1, f2](std::string &input) {
+        std::string s1 = f1(input);
+        std::string s2 = f2(input);
+        if(s1.empty() || s2.empty())
+            return std::string();
+
+        return std::string("(") + s1 + ") OR (" + s2 + ")";
+    };
+    newval.active_ = active_ && other.active_;
+    newval.application_index_ = application_index_;
+    return newval;
+}
+
+CLI11_INLINE Validator Validator::operator!() const {
+    Validator newval;
+    const std::function<std::string()> &dfunc1 = desc_function_;
+    newval.desc_function_ = [dfunc1]() {
+        auto str = dfunc1();
+        return (!str.empty()) ? std::string("NOT ") + str : std::string{};
+    };
+    // Give references (will make a copy in lambda function)
+    const std::function<std::string(std::string & res)> &f1 = func_;
+
+    newval.func_ = [f1, dfunc1](std::string &test) -> std::string {
+        std::string s1 = f1(test);
+        if(s1.empty()) {
+            return std::string("check ") + dfunc1() + " succeeded improperly";
+        }
+        return std::string{};
+    };
+    newval.active_ = active_;
+    newval.application_index_ = application_index_;
+    return newval;
+}
+
+CLI11_INLINE void
+Validator::_merge_description(const Validator &val1, const Validator &val2, const std::string &merger) {
+
+    const std::function<std::string()> &dfunc1 = val1.desc_function_;
+    const std::function<std::string()> &dfunc2 = val2.desc_function_;
+
+    desc_function_ = [=]() {
+        std::string f1 = dfunc1();
+        std::string f2 = dfunc2();
+        if((f1.empty()) || (f2.empty())) {
+            return f1 + f2;
+        }
+        return std::string(1, '(') + f1 + ')' + merger + '(' + f2 + ')';
+    };
+}
+
+namespace detail {
+
+#if defined CLI11_HAS_FILESYSTEM && CLI11_HAS_FILESYSTEM > 0
+CLI11_INLINE path_type check_path(const char *file) noexcept {
+    std::error_code ec;
+    auto stat = std::filesystem::status(to_path(file), ec);
+    if(ec) {
+        return path_type::nonexistent;
+    }
+    switch(stat.type()) {
+    case std::filesystem::file_type::none:  // LCOV_EXCL_LINE
+    case std::filesystem::file_type::not_found:
+        return path_type::nonexistent;  // LCOV_EXCL_LINE
+    case std::filesystem::file_type::directory:
+        return path_type::directory;
+    case std::filesystem::file_type::symlink:
+    case std::filesystem::file_type::block:
+    case std::filesystem::file_type::character:
+    case std::filesystem::file_type::fifo:
+    case std::filesystem::file_type::socket:
+    case std::filesystem::file_type::regular:
+    case std::filesystem::file_type::unknown:
+    default:
+        return path_type::file;
+    }
+}
+#else
+CLI11_INLINE path_type check_path(const char *file) noexcept {
+#if defined(_MSC_VER)
+    struct __stat64 buffer;
+    if(_stat64(file, &buffer) == 0) {
+        return ((buffer.st_mode & S_IFDIR) != 0) ? path_type::directory : path_type::file;
+    }
+#else
+    struct stat buffer;
+    if(stat(file, &buffer) == 0) {
+        return ((buffer.st_mode & S_IFDIR) != 0) ? path_type::directory : path_type::file;
+    }
+#endif
+    return path_type::nonexistent;
+}
+#endif
+
+CLI11_INLINE ExistingFileValidator::ExistingFileValidator() : Validator("FILE") {
+    func_ = [](std::string &filename) {
+        auto path_result = check_path(filename.c_str());
+        if(path_result == path_type::nonexistent) {
+            return "File does not exist: " + filename;
+        }
+        if(path_result == path_type::directory) {
+            return "File is actually a directory: " + filename;
+        }
+        return std::string();
+    };
+}
+
+CLI11_INLINE ExistingDirectoryValidator::ExistingDirectoryValidator() : Validator("DIR") {
+    func_ = [](std::string &filename) {
+        auto path_result = check_path(filename.c_str());
+        if(path_result == path_type::nonexistent) {
+            return "Directory does not exist: " + filename;
+        }
+        if(path_result == path_type::file) {
+            return "Directory is actually a file: " + filename;
+        }
+        return std::string();
+    };
+}
+
+CLI11_INLINE ExistingPathValidator::ExistingPathValidator() : Validator("PATH(existing)") {
+    func_ = [](std::string &filename) {
+        auto path_result = check_path(filename.c_str());
+        if(path_result == path_type::nonexistent) {
+            return "Path does not exist: " + filename;
+        }
+        return std::string();
+    };
+}
+
+CLI11_INLINE NonexistentPathValidator::NonexistentPathValidator() : Validator("PATH(non-existing)") {
+    func_ = [](std::string &filename) {
+        auto path_result = check_path(filename.c_str());
+        if(path_result != path_type::nonexistent) {
+            return "Path already exists: " + filename;
+        }
+        return std::string();
+    };
+}
+
+CLI11_INLINE IPV4Validator::IPV4Validator() : Validator("IPV4") {
+    func_ = [](std::string &ip_addr) {
+        auto result = CLI::detail::split(ip_addr, '.');
+        if(result.size() != 4) {
+            return std::string("Invalid IPV4 address must have four parts (") + ip_addr + ')';
+        }
+        int num = 0;
+        for(const auto &var : result) {
+            using CLI::detail::lexical_cast;
+            bool retval = lexical_cast(var, num);
+            if(!retval) {
+                return std::string("Failed parsing number (") + var + ')';
+            }
+            if(num < 0 || num > 255) {
+                return std::string("Each IP number must be between 0 and 255 ") + var;
+            }
+        }
+        return std::string{};
+    };
+}
+
+CLI11_INLINE EscapedStringTransformer::EscapedStringTransformer() {
+    func_ = [](std::string &str) {
+        try {
+            if(str.size() > 1 && (str.front() == '\"' || str.front() == '\'' || str.front() == '`') &&
+               str.front() == str.back()) {
+                process_quoted_string(str);
+            } else if(str.find_first_of('\\') != std::string::npos) {
+                if(detail::is_binary_escaped_string(str)) {
+                    str = detail::extract_binary_string(str);
+                } else {
+                    str = remove_escaped_characters(str);
+                }
+            }
+            return std::string{};
+        } catch(const std::invalid_argument &ia) {
+            return std::string(ia.what());
+        }
+    };
+}
+}  // namespace detail
+
+CLI11_INLINE FileOnDefaultPath::FileOnDefaultPath(std::string default_path, bool enableErrorReturn)
+    : Validator("FILE") {
+    func_ = [default_path, enableErrorReturn](std::string &filename) {
+        auto path_result = detail::check_path(filename.c_str());
+        if(path_result == detail::path_type::nonexistent) {
+            std::string test_file_path = default_path;
+            if(default_path.back() != '/' && default_path.back() != '\\') {
+                // Add folder separator
+                test_file_path += '/';
+            }
+            test_file_path.append(filename);
+            path_result = detail::check_path(test_file_path.c_str());
+            if(path_result == detail::path_type::file) {
+                filename = test_file_path;
+            } else {
+                if(enableErrorReturn) {
+                    return "File does not exist: " + filename;
+                }
+            }
+        }
+        return std::string{};
+    };
+}
+
+CLI11_INLINE AsSizeValue::AsSizeValue(bool kb_is_1000) : AsNumberWithUnit(get_mapping(kb_is_1000)) {
+    if(kb_is_1000) {
+        description("SIZE [b, kb(=1000b), kib(=1024b), ...]");
+    } else {
+        description("SIZE [b, kb(=1024b), ...]");
+    }
+}
+
+CLI11_INLINE std::map<std::string, AsSizeValue::result_t> AsSizeValue::init_mapping(bool kb_is_1000) {
+    std::map<std::string, result_t> m;
+    result_t k_factor = kb_is_1000 ? 1000 : 1024;
+    result_t ki_factor = 1024;
+    result_t k = 1;
+    result_t ki = 1;
+    m["b"] = 1;
+    for(std::string p : {"k", "m", "g", "t", "p", "e"}) {
+        k *= k_factor;
+        ki *= ki_factor;
+        m[p] = k;
+        m[p + "b"] = k;
+        m[p + "i"] = ki;
+        m[p + "ib"] = ki;
+    }
+    return m;
+}
+
+CLI11_INLINE std::map<std::string, AsSizeValue::result_t> AsSizeValue::get_mapping(bool kb_is_1000) {
+    if(kb_is_1000) {
+        static auto m = init_mapping(true);
+        return m;
+    }
+    static auto m = init_mapping(false);
+    return m;
+}
+
+namespace detail {
+
+CLI11_INLINE std::pair<std::string, std::string> split_program_name(std::string commandline) {
+    // try to determine the programName
+    std::pair<std::string, std::string> vals;
+    trim(commandline);
+    auto esp = commandline.find_first_of(' ', 1);
+    while(detail::check_path(commandline.substr(0, esp).c_str()) != path_type::file) {
+        esp = commandline.find_first_of(' ', esp + 1);
+        if(esp == std::string::npos) {
+            // if we have reached the end and haven't found a valid file just assume the first argument is the
+            // program name
+            if(commandline[0] == '"' || commandline[0] == '\'' || commandline[0] == '`') {
+                bool embeddedQuote = false;
+                auto keyChar = commandline[0];
+                auto end = commandline.find_first_of(keyChar, 1);
+                while((end != std::string::npos) && (commandline[end - 1] == '\\')) {  // deal with escaped quotes
+                    end = commandline.find_first_of(keyChar, end + 1);
+                    embeddedQuote = true;
+                }
+                if(end != std::string::npos) {
+                    vals.first = commandline.substr(1, end - 1);
+                    esp = end + 1;
+                    if(embeddedQuote) {
+                        vals.first = find_and_replace(vals.first, std::string("\\") + keyChar, std::string(1, keyChar));
+                    }
+                } else {
+                    esp = commandline.find_first_of(' ', 1);
+                }
+            } else {
+                esp = commandline.find_first_of(' ', 1);
+            }
+
+            break;
+        }
+    }
+    if(vals.first.empty()) {
+        vals.first = commandline.substr(0, esp);
+        rtrim(vals.first);
+    }
+
+    // strip the program name
+    vals.second = (esp < commandline.length() - 1) ? commandline.substr(esp + 1) : std::string{};
+    ltrim(vals.second);
+    return vals;
+}
+
+}  // namespace detail
+/// @}
+
+
+
+
+class Option;
+class App;
+
+/// This enum signifies the type of help requested
+///
+/// This is passed in by App; all user classes must accept this as
+/// the second argument.
+
+enum class AppFormatMode {
+    Normal,  ///< The normal, detailed help
+    All,     ///< A fully expanded help
+    Sub,     ///< Used when printed as part of expanded subcommand
+};
+
+/// This is the minimum requirements to run a formatter.
+///
+/// A user can subclass this is if they do not care at all
+/// about the structure in CLI::Formatter.
+class FormatterBase {
+  protected:
+    /// @name Options
+    ///@{
+
+    /// The width of the left column (options/flags/subcommands)
+    std::size_t column_width_{30};
+
+    /// The width of the right column (description of options/flags/subcommands)
+    std::size_t right_column_width_{65};
+
+    /// The width of the description paragraph at the top of help
+    std::size_t description_paragraph_width_{80};
+
+    /// The width of the footer paragraph
+    std::size_t footer_paragraph_width_{80};
+
+    /// @brief The required help printout labels (user changeable)
+    /// Values are Needs, Excludes, etc.
+    std::map<std::string, std::string> labels_{};
+
+    ///@}
+    /// @name Basic
+    ///@{
+
+  public:
+    FormatterBase() = default;
+    FormatterBase(const FormatterBase &) = default;
+    FormatterBase(FormatterBase &&) = default;
+    FormatterBase &operator=(const FormatterBase &) = default;
+    FormatterBase &operator=(FormatterBase &&) = default;
+
+    /// Adding a destructor in this form to work around bug in GCC 4.7
+    virtual ~FormatterBase() noexcept {}  // NOLINT(modernize-use-equals-default)
+
+    /// This is the key method that puts together help
+    virtual std::string make_help(const App *, std::string, AppFormatMode) const = 0;
+
+    ///@}
+    /// @name Setters
+    ///@{
+
+    /// Set the "REQUIRED" label
+    void label(std::string key, std::string val) { labels_[key] = val; }
+
+    /// Set the left column width (options/flags/subcommands)
+    void column_width(std::size_t val) { column_width_ = val; }
+
+    /// Set the right column width (description of options/flags/subcommands)
+    void right_column_width(std::size_t val) { right_column_width_ = val; }
+
+    /// Set the description paragraph width at the top of help
+    void description_paragraph_width(std::size_t val) { description_paragraph_width_ = val; }
+
+    /// Set the footer paragraph width
+    void footer_paragraph_width(std::size_t val) { footer_paragraph_width_ = val; }
+
+    ///@}
+    /// @name Getters
+    ///@{
+
+    /// Get the current value of a name (REQUIRED, etc.)
+    CLI11_NODISCARD std::string get_label(std::string key) const {
+        if(labels_.find(key) == labels_.end())
+            return key;
+        return labels_.at(key);
+    }
+
+    /// Get the current left column width (options/flags/subcommands)
+    CLI11_NODISCARD std::size_t get_column_width() const { return column_width_; }
+
+    /// Get the current right column width (description of options/flags/subcommands)
+    CLI11_NODISCARD std::size_t get_right_column_width() const { return right_column_width_; }
+
+    /// Get the current description paragraph width at the top of help
+    CLI11_NODISCARD std::size_t get_description_paragraph_width() const { return description_paragraph_width_; }
+
+    /// Get the current footer paragraph width
+    CLI11_NODISCARD std::size_t get_footer_paragraph_width() const { return footer_paragraph_width_; }
+
+    ///@}
+};
+
+/// This is a specialty override for lambda functions
+class FormatterLambda final : public FormatterBase {
+    using funct_t = std::function<std::string(const App *, std::string, AppFormatMode)>;
+
+    /// The lambda to hold and run
+    funct_t lambda_;
+
+  public:
+    /// Create a FormatterLambda with a lambda function
+    explicit FormatterLambda(funct_t funct) : lambda_(std::move(funct)) {}
+
+    /// Adding a destructor (mostly to make GCC 4.7 happy)
+    ~FormatterLambda() noexcept override {}  // NOLINT(modernize-use-equals-default)
+
+    /// This will simply call the lambda function
+    std::string make_help(const App *app, std::string name, AppFormatMode mode) const override {
+        return lambda_(app, name, mode);
+    }
+};
+
+/// This is the default Formatter for CLI11. It pretty prints help output, and is broken into quite a few
+/// overridable methods, to be highly customizable with minimal effort.
+class Formatter : public FormatterBase {
+  public:
+    Formatter() = default;
+    Formatter(const Formatter &) = default;
+    Formatter(Formatter &&) = default;
+    Formatter &operator=(const Formatter &) = default;
+    Formatter &operator=(Formatter &&) = default;
+
+    /// @name Overridables
+    ///@{
+
+    /// This prints out a group of options with title
+    ///
+    CLI11_NODISCARD virtual std::string
+    make_group(std::string group, bool is_positional, std::vector<const Option *> opts) const;
+
+    /// This prints out just the positionals "group"
+    virtual std::string make_positionals(const App *app) const;
+
+    /// This prints out all the groups of options
+    std::string make_groups(const App *app, AppFormatMode mode) const;
+
+    /// This prints out all the subcommands
+    virtual std::string make_subcommands(const App *app, AppFormatMode mode) const;
+
+    /// This prints out a subcommand
+    virtual std::string make_subcommand(const App *sub) const;
+
+    /// This prints out a subcommand in help-all
+    virtual std::string make_expanded(const App *sub, AppFormatMode mode) const;
+
+    /// This prints out all the groups of options
+    virtual std::string make_footer(const App *app) const;
+
+    /// This displays the description line
+    virtual std::string make_description(const App *app) const;
+
+    /// This displays the usage line
+    virtual std::string make_usage(const App *app, std::string name) const;
+
+    /// This puts everything together
+    std::string make_help(const App *app, std::string, AppFormatMode mode) const override;
+
+    ///@}
+    /// @name Options
+    ///@{
+
+    /// This prints out an option help line, either positional or optional form
+    virtual std::string make_option(const Option *, bool) const;
+
+    /// @brief This is the name part of an option, Default: left column
+    virtual std::string make_option_name(const Option *, bool) const;
+
+    /// @brief This is the options part of the name, Default: combined into left column
+    virtual std::string make_option_opts(const Option *) const;
+
+    /// @brief This is the description. Default: Right column, on new line if left column too large
+    virtual std::string make_option_desc(const Option *) const;
+
+    /// @brief This is used to print the name on the USAGE line
+    virtual std::string make_option_usage(const Option *opt) const;
+
+    ///@}
+};
+
+
+
+
+using results_t = std::vector<std::string>;
+/// callback function definition
+using callback_t = std::function<bool(const results_t &)>;
+
+class Option;
+class App;
+
+using Option_p = std::unique_ptr<Option>;
+/// Enumeration of the multiOption Policy selection
+enum class MultiOptionPolicy : char {
+    Throw,      //!< Throw an error if any extra arguments were given
+    TakeLast,   //!< take only the last Expected number of arguments
+    TakeFirst,  //!< take only the first Expected number of arguments
+    Join,       //!< merge all the arguments together into a single string via the delimiter character default('\n')
+    TakeAll,    //!< just get all the passed argument regardless
+    Sum,        //!< sum all the arguments together if numerical or concatenate directly without delimiter
+    Reverse,    //!< take only the last Expected number of arguments in reverse order
+};
+
+/// This is the CRTP base class for Option and OptionDefaults. It was designed this way
+/// to share parts of the class; an OptionDefaults can copy to an Option.
+template <typename CRTP> class OptionBase {
+    friend App;
+
+  protected:
+    /// The group membership
+    std::string group_ = std::string("OPTIONS");
+
+    /// True if this is a required option
+    bool required_{false};
+
+    /// Ignore the case when matching (option, not value)
+    bool ignore_case_{false};
+
+    /// Ignore underscores when matching (option, not value)
+    bool ignore_underscore_{false};
+
+    /// Allow this option to be given in a configuration file
+    bool configurable_{true};
+
+    /// Disable overriding flag values with '=value'
+    bool disable_flag_override_{false};
+
+    /// Specify a delimiter character for vector arguments
+    char delimiter_{'\0'};
+
+    /// Automatically capture default value
+    bool always_capture_default_{false};
+
+    /// Policy for handling multiple arguments beyond the expected Max
+    MultiOptionPolicy multi_option_policy_{MultiOptionPolicy::Throw};
+
+    /// Copy the contents to another similar class (one based on OptionBase)
+    template <typename T> void copy_to(T *other) const;
+
+  public:
+    // setters
+
+    /// Changes the group membership
+    CRTP *group(const std::string &name) {
+        if(!detail::valid_alias_name_string(name)) {
+            throw IncorrectConstruction("Group names may not contain newlines or null characters");
+        }
+        group_ = name;
+        return static_cast<CRTP *>(this);
+    }
+
+    /// Set the option as required
+    CRTP *required(bool value = true) {
+        required_ = value;
+        return static_cast<CRTP *>(this);
+    }
+
+    /// Support Plumbum term
+    CRTP *mandatory(bool value = true) { return required(value); }
+
+    CRTP *always_capture_default(bool value = true) {
+        always_capture_default_ = value;
+        return static_cast<CRTP *>(this);
+    }
+
+    // Getters
+
+    /// Get the group of this option
+    CLI11_NODISCARD const std::string &get_group() const { return group_; }
+
+    /// True if this is a required option
+    CLI11_NODISCARD bool get_required() const { return required_; }
+
+    /// The status of ignore case
+    CLI11_NODISCARD bool get_ignore_case() const { return ignore_case_; }
+
+    /// The status of ignore_underscore
+    CLI11_NODISCARD bool get_ignore_underscore() const { return ignore_underscore_; }
+
+    /// The status of configurable
+    CLI11_NODISCARD bool get_configurable() const { return configurable_; }
+
+    /// The status of configurable
+    CLI11_NODISCARD bool get_disable_flag_override() const { return disable_flag_override_; }
+
+    /// Get the current delimiter char
+    CLI11_NODISCARD char get_delimiter() const { return delimiter_; }
+
+    /// Return true if this will automatically capture the default value for help printing
+    CLI11_NODISCARD bool get_always_capture_default() const { return always_capture_default_; }
+
+    /// The status of the multi option policy
+    CLI11_NODISCARD MultiOptionPolicy get_multi_option_policy() const { return multi_option_policy_; }
+
+    // Shortcuts for multi option policy
+
+    /// Set the multi option policy to take last
+    CRTP *take_last() {
+        auto *self = static_cast<CRTP *>(this);
+        self->multi_option_policy(MultiOptionPolicy::TakeLast);
+        return self;
+    }
+
+    /// Set the multi option policy to take last
+    CRTP *take_first() {
+        auto *self = static_cast<CRTP *>(this);
+        self->multi_option_policy(MultiOptionPolicy::TakeFirst);
+        return self;
+    }
+
+    /// Set the multi option policy to take all arguments
+    CRTP *take_all() {
+        auto self = static_cast<CRTP *>(this);
+        self->multi_option_policy(MultiOptionPolicy::TakeAll);
+        return self;
+    }
+
+    /// Set the multi option policy to join
+    CRTP *join() {
+        auto *self = static_cast<CRTP *>(this);
+        self->multi_option_policy(MultiOptionPolicy::Join);
+        return self;
+    }
+
+    /// Set the multi option policy to join with a specific delimiter
+    CRTP *join(char delim) {
+        auto self = static_cast<CRTP *>(this);
+        self->delimiter_ = delim;
+        self->multi_option_policy(MultiOptionPolicy::Join);
+        return self;
+    }
+
+    /// Allow in a configuration file
+    CRTP *configurable(bool value = true) {
+        configurable_ = value;
+        return static_cast<CRTP *>(this);
+    }
+
+    /// Allow in a configuration file
+    CRTP *delimiter(char value = '\0') {
+        delimiter_ = value;
+        return static_cast<CRTP *>(this);
+    }
+};
+
+/// This is a version of OptionBase that only supports setting values,
+/// for defaults. It is stored as the default option in an App.
+class OptionDefaults : public OptionBase<OptionDefaults> {
+  public:
+    OptionDefaults() = default;
+
+    // Methods here need a different implementation if they are Option vs. OptionDefault
+
+    /// Take the last argument if given multiple times
+    OptionDefaults *multi_option_policy(MultiOptionPolicy value = MultiOptionPolicy::Throw) {
+        multi_option_policy_ = value;
+        return this;
+    }
+
+    /// Ignore the case of the option name
+    OptionDefaults *ignore_case(bool value = true) {
+        ignore_case_ = value;
+        return this;
+    }
+
+    /// Ignore underscores in the option name
+    OptionDefaults *ignore_underscore(bool value = true) {
+        ignore_underscore_ = value;
+        return this;
+    }
+
+    /// Disable overriding flag values with an '=<value>' segment
+    OptionDefaults *disable_flag_override(bool value = true) {
+        disable_flag_override_ = value;
+        return this;
+    }
+
+    /// set a delimiter character to split up single arguments to treat as multiple inputs
+    OptionDefaults *delimiter(char value = '\0') {
+        delimiter_ = value;
+        return this;
+    }
+};
+
+class Option : public OptionBase<Option> {
+    friend App;
+
+  protected:
+    /// @name Names
+    ///@{
+
+    /// A list of the short names (`-a`) without the leading dashes
+    std::vector<std::string> snames_{};
+
+    /// A list of the long names (`--long`) without the leading dashes
+    std::vector<std::string> lnames_{};
+
+    /// A list of the flag names with the appropriate default value, the first part of the pair should be duplicates of
+    /// what is in snames or lnames but will trigger a particular response on a flag
+    std::vector<std::pair<std::string, std::string>> default_flag_values_{};
+
+    /// a list of flag names with specified default values;
+    std::vector<std::string> fnames_{};
+
+    /// A positional name
+    std::string pname_{};
+
+    /// If given, check the environment for this option
+    std::string envname_{};
+
+    ///@}
+    /// @name Help
+    ///@{
+
+    /// The description for help strings
+    std::string description_{};
+
+    /// A human readable default value, either manually set, captured, or captured by default
+    std::string default_str_{};
+
+    /// If given, replace the text that describes the option type and usage in the help text
+    std::string option_text_{};
+
+    /// A human readable type value, set when App creates this
+    ///
+    /// This is a lambda function so "types" can be dynamic, such as when a set prints its contents.
+    std::function<std::string()> type_name_{[]() { return std::string(); }};
+
+    /// Run this function to capture a default (ignore if empty)
+    std::function<std::string()> default_function_{};
+
+    ///@}
+    /// @name Configuration
+    ///@{
+
+    /// The number of arguments that make up one option. max is the nominal type size, min is the minimum number of
+    /// strings
+    int type_size_max_{1};
+    /// The minimum number of arguments an option should be expecting
+    int type_size_min_{1};
+
+    /// The minimum number of expected values
+    int expected_min_{1};
+    /// The maximum number of expected values
+    int expected_max_{1};
+
+    /// A list of Validators to run on each value parsed
+    std::vector<Validator> validators_{};
+
+    /// A list of options that are required with this option
+    std::set<Option *> needs_{};
+
+    /// A list of options that are excluded with this option
+    std::set<Option *> excludes_{};
+
+    ///@}
+    /// @name Other
+    ///@{
+
+    /// link back up to the parent App for fallthrough
+    App *parent_{nullptr};
+
+    /// Options store a callback to do all the work
+    callback_t callback_{};
+
+    ///@}
+    /// @name Parsing results
+    ///@{
+
+    /// complete Results of parsing
+    results_t results_{};
+    /// results after reduction
+    results_t proc_results_{};
+    /// enumeration for the option state machine
+    enum class option_state : char {
+        parsing = 0,       //!< The option is currently collecting parsed results
+        validated = 2,     //!< the results have been validated
+        reduced = 4,       //!< a subset of results has been generated
+        callback_run = 6,  //!< the callback has been executed
+    };
+    /// Whether the callback has run (needed for INI parsing)
+    option_state current_option_state_{option_state::parsing};
+    /// Specify that extra args beyond type_size_max should be allowed
+    bool allow_extra_args_{false};
+    /// Specify that the option should act like a flag vs regular option
+    bool flag_like_{false};
+    /// Control option to run the callback to set the default
+    bool run_callback_for_default_{false};
+    /// flag indicating a separator needs to be injected after each argument call
+    bool inject_separator_{false};
+    /// flag indicating that the option should trigger the validation and callback chain on each result when loaded
+    bool trigger_on_result_{false};
+    /// flag indicating that the option should force the callback regardless if any results present
+    bool force_callback_{false};
+    ///@}
+
+    /// Making an option by hand is not defined, it must be made by the App class
+    Option(std::string option_name,
+           std::string option_description,
+           callback_t callback,
+           App *parent,
+           bool allow_non_standard = false)
+        : description_(std::move(option_description)), parent_(parent), callback_(std::move(callback)) {
+        std::tie(snames_, lnames_, pname_) = detail::get_names(detail::split_names(option_name), allow_non_standard);
+    }
+
+  public:
+    /// @name Basic
+    ///@{
+
+    Option(const Option &) = delete;
+    Option &operator=(const Option &) = delete;
+
+    /// Count the total number of times an option was passed
+    CLI11_NODISCARD std::size_t count() const { return results_.size(); }
+
+    /// True if the option was not passed
+    CLI11_NODISCARD bool empty() const { return results_.empty(); }
+
+    /// This bool operator returns true if any arguments were passed or the option callback is forced
+    explicit operator bool() const { return !empty() || force_callback_; }
+
+    /// Clear the parsed results (mostly for testing)
+    void clear() {
+        results_.clear();
+        current_option_state_ = option_state::parsing;
+    }
+
+    ///@}
+    /// @name Setting options
+    ///@{
+
+    /// Set the number of expected arguments
+    Option *expected(int value);
+
+    /// Set the range of expected arguments
+    Option *expected(int value_min, int value_max);
+
+    /// Set the value of allow_extra_args which allows extra value arguments on the flag or option to be included
+    /// with each instance
+    Option *allow_extra_args(bool value = true) {
+        allow_extra_args_ = value;
+        return this;
+    }
+    /// Get the current value of allow extra args
+    CLI11_NODISCARD bool get_allow_extra_args() const { return allow_extra_args_; }
+    /// Set the value of trigger_on_parse which specifies that the option callback should be triggered on every parse
+    Option *trigger_on_parse(bool value = true) {
+        trigger_on_result_ = value;
+        return this;
+    }
+    /// The status of trigger on parse
+    CLI11_NODISCARD bool get_trigger_on_parse() const { return trigger_on_result_; }
+
+    /// Set the value of force_callback
+    Option *force_callback(bool value = true) {
+        force_callback_ = value;
+        return this;
+    }
+    /// The status of force_callback
+    CLI11_NODISCARD bool get_force_callback() const { return force_callback_; }
+
+    /// Set the value of run_callback_for_default which controls whether the callback function should be called to set
+    /// the default This is controlled automatically but could be manipulated by the user.
+    Option *run_callback_for_default(bool value = true) {
+        run_callback_for_default_ = value;
+        return this;
+    }
+    /// Get the current value of run_callback_for_default
+    CLI11_NODISCARD bool get_run_callback_for_default() const { return run_callback_for_default_; }
+
+    /// Adds a Validator with a built in type name
+    Option *check(Validator validator, const std::string &validator_name = "");
+
+    /// Adds a Validator. Takes a const string& and returns an error message (empty if conversion/check is okay).
+    Option *check(std::function<std::string(const std::string &)> Validator,
+                  std::string Validator_description = "",
+                  std::string Validator_name = "");
+
+    /// Adds a transforming Validator with a built in type name
+    Option *transform(Validator Validator, const std::string &Validator_name = "");
+
+    /// Adds a Validator-like function that can change result
+    Option *transform(const std::function<std::string(std::string)> &func,
+                      std::string transform_description = "",
+                      std::string transform_name = "");
+
+    /// Adds a user supplied function to run on each item passed in (communicate though lambda capture)
+    Option *each(const std::function<void(std::string)> &func);
+
+    /// Get a named Validator
+    Validator *get_validator(const std::string &Validator_name = "");
+
+    /// Get a Validator by index NOTE: this may not be the order of definition
+    Validator *get_validator(int index);
+
+    /// Sets required options
+    Option *needs(Option *opt) {
+        if(opt != this) {
+            needs_.insert(opt);
+        }
+        return this;
+    }
+
+    /// Can find a string if needed
+    template <typename T = App> Option *needs(std::string opt_name) {
+        auto opt = static_cast<T *>(parent_)->get_option_no_throw(opt_name);
+        if(opt == nullptr) {
+            throw IncorrectConstruction::MissingOption(opt_name);
+        }
+        return needs(opt);
+    }
+
+    /// Any number supported, any mix of string and Opt
+    template <typename A, typename B, typename... ARG> Option *needs(A opt, B opt1, ARG... args) {
+        needs(opt);
+        return needs(opt1, args...);  // NOLINT(readability-suspicious-call-argument)
+    }
+
+    /// Remove needs link from an option. Returns true if the option really was in the needs list.
+    bool remove_needs(Option *opt);
+
+    /// Sets excluded options
+    Option *excludes(Option *opt);
+
+    /// Can find a string if needed
+    template <typename T = App> Option *excludes(std::string opt_name) {
+        auto opt = static_cast<T *>(parent_)->get_option_no_throw(opt_name);
+        if(opt == nullptr) {
+            throw IncorrectConstruction::MissingOption(opt_name);
+        }
+        return excludes(opt);
+    }
+
+    /// Any number supported, any mix of string and Opt
+    template <typename A, typename B, typename... ARG> Option *excludes(A opt, B opt1, ARG... args) {
+        excludes(opt);
+        return excludes(opt1, args...);
+    }
+
+    /// Remove needs link from an option. Returns true if the option really was in the needs list.
+    bool remove_excludes(Option *opt);
+
+    /// Sets environment variable to read if no option given
+    Option *envname(std::string name) {
+        envname_ = std::move(name);
+        return this;
+    }
+
+    /// Ignore case
+    ///
+    /// The template hides the fact that we don't have the definition of App yet.
+    /// You are never expected to add an argument to the template here.
+    template <typename T = App> Option *ignore_case(bool value = true);
+
+    /// Ignore underscores in the option names
+    ///
+    /// The template hides the fact that we don't have the definition of App yet.
+    /// You are never expected to add an argument to the template here.
+    template <typename T = App> Option *ignore_underscore(bool value = true);
+
+    /// Take the last argument if given multiple times (or another policy)
+    Option *multi_option_policy(MultiOptionPolicy value = MultiOptionPolicy::Throw);
+
+    /// Disable flag overrides values, e.g. --flag=<value> is not allowed
+    Option *disable_flag_override(bool value = true) {
+        disable_flag_override_ = value;
+        return this;
+    }
+    ///@}
+    /// @name Accessors
+    ///@{
+
+    /// The number of arguments the option expects
+    CLI11_NODISCARD int get_type_size() const { return type_size_min_; }
+
+    /// The minimum number of arguments the option expects
+    CLI11_NODISCARD int get_type_size_min() const { return type_size_min_; }
+    /// The maximum number of arguments the option expects
+    CLI11_NODISCARD int get_type_size_max() const { return type_size_max_; }
+
+    /// Return the inject_separator flag
+    CLI11_NODISCARD bool get_inject_separator() const { return inject_separator_; }
+
+    /// The environment variable associated to this value
+    CLI11_NODISCARD std::string get_envname() const { return envname_; }
+
+    /// The set of options needed
+    CLI11_NODISCARD std::set<Option *> get_needs() const { return needs_; }
+
+    /// The set of options excluded
+    CLI11_NODISCARD std::set<Option *> get_excludes() const { return excludes_; }
+
+    /// The default value (for help printing)
+    CLI11_NODISCARD std::string get_default_str() const { return default_str_; }
+
+    /// Get the callback function
+    CLI11_NODISCARD callback_t get_callback() const { return callback_; }
+
+    /// Get the long names
+    CLI11_NODISCARD const std::vector<std::string> &get_lnames() const { return lnames_; }
+
+    /// Get the short names
+    CLI11_NODISCARD const std::vector<std::string> &get_snames() const { return snames_; }
+
+    /// Get the flag names with specified default values
+    CLI11_NODISCARD const std::vector<std::string> &get_fnames() const { return fnames_; }
+    /// Get a single name for the option, first of lname, sname, pname, envname
+    CLI11_NODISCARD const std::string &get_single_name() const {
+        if(!lnames_.empty()) {
+            return lnames_[0];
+        }
+        if(!snames_.empty()) {
+            return snames_[0];
+        }
+        if(!pname_.empty()) {
+            return pname_;
+        }
+        return envname_;
+    }
+    /// The number of times the option expects to be included
+    CLI11_NODISCARD int get_expected() const { return expected_min_; }
+
+    /// The number of times the option expects to be included
+    CLI11_NODISCARD int get_expected_min() const { return expected_min_; }
+    /// The max number of times the option expects to be included
+    CLI11_NODISCARD int get_expected_max() const { return expected_max_; }
+
+    /// The total min number of expected  string values to be used
+    CLI11_NODISCARD int get_items_expected_min() const { return type_size_min_ * expected_min_; }
+
+    /// Get the maximum number of items expected to be returned and used for the callback
+    CLI11_NODISCARD int get_items_expected_max() const {
+        int t = type_size_max_;
+        return detail::checked_multiply(t, expected_max_) ? t : detail::expected_max_vector_size;
+    }
+    /// The total min number of expected  string values to be used
+    CLI11_NODISCARD int get_items_expected() const { return get_items_expected_min(); }
+
+    /// True if the argument can be given directly
+    CLI11_NODISCARD bool get_positional() const { return !pname_.empty(); }
+
+    /// True if option has at least one non-positional name
+    CLI11_NODISCARD bool nonpositional() const { return (!lnames_.empty() || !snames_.empty()); }
+
+    /// True if option has description
+    CLI11_NODISCARD bool has_description() const { return !description_.empty(); }
+
+    /// Get the description
+    CLI11_NODISCARD const std::string &get_description() const { return description_; }
+
+    /// Set the description
+    Option *description(std::string option_description) {
+        description_ = std::move(option_description);
+        return this;
+    }
+
+    Option *option_text(std::string text) {
+        option_text_ = std::move(text);
+        return this;
+    }
+
+    CLI11_NODISCARD const std::string &get_option_text() const { return option_text_; }
+
+    ///@}
+    /// @name Help tools
+    ///@{
+
+    /// \brief Gets a comma separated list of names.
+    /// Will include / prefer the positional name if positional is true.
+    /// If all_options is false, pick just the most descriptive name to show.
+    /// Use `get_name(true)` to get the positional name (replaces `get_pname`)
+    CLI11_NODISCARD std::string get_name(bool positional = false,  ///< Show the positional name
+                                         bool all_options = false  ///< Show every option
+    ) const;
+
+    ///@}
+    /// @name Parser tools
+    ///@{
+
+    /// Process the callback
+    void run_callback();
+
+    /// If options share any of the same names, find it
+    CLI11_NODISCARD const std::string &matching_name(const Option &other) const;
+
+    /// If options share any of the same names, they are equal (not counting positional)
+    bool operator==(const Option &other) const { return !matching_name(other).empty(); }
+
+    /// Check a name. Requires "-" or "--" for short / long, supports positional name
+    CLI11_NODISCARD bool check_name(const std::string &name) const;
+
+    /// Requires "-" to be removed from string
+    CLI11_NODISCARD bool check_sname(std::string name) const {
+        return (detail::find_member(std::move(name), snames_, ignore_case_) >= 0);
+    }
+
+    /// Requires "--" to be removed from string
+    CLI11_NODISCARD bool check_lname(std::string name) const {
+        return (detail::find_member(std::move(name), lnames_, ignore_case_, ignore_underscore_) >= 0);
+    }
+
+    /// Requires "--" to be removed from string
+    CLI11_NODISCARD bool check_fname(std::string name) const {
+        if(fnames_.empty()) {
+            return false;
+        }
+        return (detail::find_member(std::move(name), fnames_, ignore_case_, ignore_underscore_) >= 0);
+    }
+
+    /// Get the value that goes for a flag, nominally gets the default value but allows for overrides if not
+    /// disabled
+    CLI11_NODISCARD std::string get_flag_value(const std::string &name, std::string input_value) const;
+
+    /// Puts a result at the end
+    Option *add_result(std::string s);
+
+    /// Puts a result at the end and get a count of the number of arguments actually added
+    Option *add_result(std::string s, int &results_added);
+
+    /// Puts a result at the end
+    Option *add_result(std::vector<std::string> s);
+
+    /// Get the current complete results set
+    CLI11_NODISCARD const results_t &results() const { return results_; }
+
+    /// Get a copy of the results
+    CLI11_NODISCARD results_t reduced_results() const;
+
+    /// Get the results as a specified type
+    template <typename T> void results(T &output) const {
+        bool retval = false;
+        if(current_option_state_ >= option_state::reduced || (results_.size() == 1 && validators_.empty())) {
+            const results_t &res = (proc_results_.empty()) ? results_ : proc_results_;
+            retval = detail::lexical_conversion<T, T>(res, output);
+        } else {
+            results_t res;
+            if(results_.empty()) {
+                if(!default_str_.empty()) {
+                    // _add_results takes an rvalue only
+                    _add_result(std::string(default_str_), res);
+                    _validate_results(res);
+                    results_t extra;
+                    _reduce_results(extra, res);
+                    if(!extra.empty()) {
+                        res = std::move(extra);
+                    }
+                } else {
+                    res.emplace_back();
+                }
+            } else {
+                res = reduced_results();
+            }
+            retval = detail::lexical_conversion<T, T>(res, output);
+        }
+        if(!retval) {
+            throw ConversionError(get_name(), results_);
+        }
+    }
+
+    /// Return the results as the specified type
+    template <typename T> CLI11_NODISCARD T as() const {
+        T output;
+        results(output);
+        return output;
+    }
+
+    /// See if the callback has been run already
+    CLI11_NODISCARD bool get_callback_run() const { return (current_option_state_ == option_state::callback_run); }
+
+    ///@}
+    /// @name Custom options
+    ///@{
+
+    /// Set the type function to run when displayed on this option
+    Option *type_name_fn(std::function<std::string()> typefun) {
+        type_name_ = std::move(typefun);
+        return this;
+    }
+
+    /// Set a custom option typestring
+    Option *type_name(std::string typeval) {
+        type_name_fn([typeval]() { return typeval; });
+        return this;
+    }
+
+    /// Set a custom option size
+    Option *type_size(int option_type_size);
+
+    /// Set a custom option type size range
+    Option *type_size(int option_type_size_min, int option_type_size_max);
+
+    /// Set the value of the separator injection flag
+    void inject_separator(bool value = true) { inject_separator_ = value; }
+
+    /// Set a capture function for the default. Mostly used by App.
+    Option *default_function(const std::function<std::string()> &func) {
+        default_function_ = func;
+        return this;
+    }
+
+    /// Capture the default value from the original value (if it can be captured)
+    Option *capture_default_str() {
+        if(default_function_) {
+            default_str_ = default_function_();
+        }
+        return this;
+    }
+
+    /// Set the default value string representation (does not change the contained value)
+    Option *default_str(std::string val) {
+        default_str_ = std::move(val);
+        return this;
+    }
+
+    /// Set the default value and validate the results and run the callback if appropriate to set the value into the
+    /// bound value only available for types that can be converted to a string
+    template <typename X> Option *default_val(const X &val) {
+        std::string val_str = detail::to_string(val);
+        auto old_option_state = current_option_state_;
+        results_t old_results{std::move(results_)};
+        results_.clear();
+        try {
+            add_result(val_str);
+            // if trigger_on_result_ is set the callback already ran
+            if(run_callback_for_default_ && !trigger_on_result_) {
+                run_callback();  // run callback sets the state, we need to reset it again
+                current_option_state_ = option_state::parsing;
+            } else {
+                _validate_results(results_);
+                current_option_state_ = old_option_state;
+            }
+        } catch(const ValidationError &err) {
+            // this should be done
+            results_ = std::move(old_results);
+            current_option_state_ = old_option_state;
+            // try an alternate way to convert
+            std::string alternate = detail::value_string(val);
+            if(!alternate.empty() && alternate != val_str) {
+                return default_val(alternate);
+            }
+
+            throw ValidationError(get_name(),
+                                  std::string("given default value does not pass validation :") + err.what());
+        } catch(const ConversionError &err) {
+            // this should be done
+            results_ = std::move(old_results);
+            current_option_state_ = old_option_state;
+
+            throw ConversionError(
+                get_name(), std::string("given default value(\"") + val_str + "\") produces an error : " + err.what());
+        } catch(const CLI::Error &) {
+            results_ = std::move(old_results);
+            current_option_state_ = old_option_state;
+            throw;
+        }
+        results_ = std::move(old_results);
+        default_str_ = std::move(val_str);
+        return this;
+    }
+
+    /// Get the full typename for this option
+    CLI11_NODISCARD std::string get_type_name() const;
+
+  private:
+    /// Run the results through the Validators
+    void _validate_results(results_t &res) const;
+
+    /** reduce the results in accordance with the MultiOptionPolicy
+    @param[out] out results are assigned to res if there if they are different
+    */
+    void _reduce_results(results_t &out, const results_t &original) const;
+
+    // Run a result through the Validators
+    std::string _validate(std::string &result, int index) const;
+
+    /// Add a single result to the result set, taking into account delimiters
+    int _add_result(std::string &&result, std::vector<std::string> &res) const;
+};
+
+
+
+
+template <typename CRTP> template <typename T> void OptionBase<CRTP>::copy_to(T *other) const {
+    other->group(group_);
+    other->required(required_);
+    other->ignore_case(ignore_case_);
+    other->ignore_underscore(ignore_underscore_);
+    other->configurable(configurable_);
+    other->disable_flag_override(disable_flag_override_);
+    other->delimiter(delimiter_);
+    other->always_capture_default(always_capture_default_);
+    other->multi_option_policy(multi_option_policy_);
+}
+
+CLI11_INLINE Option *Option::expected(int value) {
+    if(value < 0) {
+        expected_min_ = -value;
+        if(expected_max_ < expected_min_) {
+            expected_max_ = expected_min_;
+        }
+        allow_extra_args_ = true;
+        flag_like_ = false;
+    } else if(value == detail::expected_max_vector_size) {
+        expected_min_ = 1;
+        expected_max_ = detail::expected_max_vector_size;
+        allow_extra_args_ = true;
+        flag_like_ = false;
+    } else {
+        expected_min_ = value;
+        expected_max_ = value;
+        flag_like_ = (expected_min_ == 0);
+    }
+    return this;
+}
+
+CLI11_INLINE Option *Option::expected(int value_min, int value_max) {
+    if(value_min < 0) {
+        value_min = -value_min;
+    }
+
+    if(value_max < 0) {
+        value_max = detail::expected_max_vector_size;
+    }
+    if(value_max < value_min) {
+        expected_min_ = value_max;
+        expected_max_ = value_min;
+    } else {
+        expected_max_ = value_max;
+        expected_min_ = value_min;
+    }
+
+    return this;
+}
+
+CLI11_INLINE Option *Option::check(Validator validator, const std::string &validator_name) {
+    validator.non_modifying();
+    validators_.push_back(std::move(validator));
+    if(!validator_name.empty())
+        validators_.back().name(validator_name);
+    return this;
+}
+
+CLI11_INLINE Option *Option::check(std::function<std::string(const std::string &)> Validator,
+                                   std::string Validator_description,
+                                   std::string Validator_name) {
+    validators_.emplace_back(Validator, std::move(Validator_description), std::move(Validator_name));
+    validators_.back().non_modifying();
+    return this;
+}
+
+CLI11_INLINE Option *Option::transform(Validator Validator, const std::string &Validator_name) {
+    validators_.insert(validators_.begin(), std::move(Validator));
+    if(!Validator_name.empty())
+        validators_.front().name(Validator_name);
+    return this;
+}
+
+CLI11_INLINE Option *Option::transform(const std::function<std::string(std::string)> &func,
+                                       std::string transform_description,
+                                       std::string transform_name) {
+    validators_.insert(validators_.begin(),
+                       Validator(
+                           [func](std::string &val) {
+                               val = func(val);
+                               return std::string{};
+                           },
+                           std::move(transform_description),
+                           std::move(transform_name)));
+
+    return this;
+}
+
+CLI11_INLINE Option *Option::each(const std::function<void(std::string)> &func) {
+    validators_.emplace_back(
+        [func](std::string &inout) {
+            func(inout);
+            return std::string{};
+        },
+        std::string{});
+    return this;
+}
+
+CLI11_INLINE Validator *Option::get_validator(const std::string &Validator_name) {
+    for(auto &Validator : validators_) {
+        if(Validator_name == Validator.get_name()) {
+            return &Validator;
+        }
+    }
+    if((Validator_name.empty()) && (!validators_.empty())) {
+        return &(validators_.front());
+    }
+    throw OptionNotFound(std::string{"Validator "} + Validator_name + " Not Found");
+}
+
+CLI11_INLINE Validator *Option::get_validator(int index) {
+    // This is an signed int so that it is not equivalent to a pointer.
+    if(index >= 0 && index < static_cast<int>(validators_.size())) {
+        return &(validators_[static_cast<decltype(validators_)::size_type>(index)]);
+    }
+    throw OptionNotFound("Validator index is not valid");
+}
+
+CLI11_INLINE bool Option::remove_needs(Option *opt) {
+    auto iterator = std::find(std::begin(needs_), std::end(needs_), opt);
+
+    if(iterator == std::end(needs_)) {
+        return false;
+    }
+    needs_.erase(iterator);
+    return true;
+}
+
+CLI11_INLINE Option *Option::excludes(Option *opt) {
+    if(opt == this) {
+        throw(IncorrectConstruction("and option cannot exclude itself"));
+    }
+    excludes_.insert(opt);
+
+    // Help text should be symmetric - excluding a should exclude b
+    opt->excludes_.insert(this);
+
+    // Ignoring the insert return value, excluding twice is now allowed.
+    // (Mostly to allow both directions to be excluded by user, even though the library does it for you.)
+
+    return this;
+}
+
+CLI11_INLINE bool Option::remove_excludes(Option *opt) {
+    auto iterator = std::find(std::begin(excludes_), std::end(excludes_), opt);
+
+    if(iterator == std::end(excludes_)) {
+        return false;
+    }
+    excludes_.erase(iterator);
+    return true;
+}
+
+template <typename T> Option *Option::ignore_case(bool value) {
+    if(!ignore_case_ && value) {
+        ignore_case_ = value;
+        auto *parent = static_cast<T *>(parent_);
+        for(const Option_p &opt : parent->options_) {
+            if(opt.get() == this) {
+                continue;
+            }
+            const auto &omatch = opt->matching_name(*this);
+            if(!omatch.empty()) {
+                ignore_case_ = false;
+                throw OptionAlreadyAdded("adding ignore case caused a name conflict with " + omatch);
+            }
+        }
+    } else {
+        ignore_case_ = value;
+    }
+    return this;
+}
+
+template <typename T> Option *Option::ignore_underscore(bool value) {
+
+    if(!ignore_underscore_ && value) {
+        ignore_underscore_ = value;
+        auto *parent = static_cast<T *>(parent_);
+        for(const Option_p &opt : parent->options_) {
+            if(opt.get() == this) {
+                continue;
+            }
+            const auto &omatch = opt->matching_name(*this);
+            if(!omatch.empty()) {
+                ignore_underscore_ = false;
+                throw OptionAlreadyAdded("adding ignore underscore caused a name conflict with " + omatch);
+            }
+        }
+    } else {
+        ignore_underscore_ = value;
+    }
+    return this;
+}
+
+CLI11_INLINE Option *Option::multi_option_policy(MultiOptionPolicy value) {
+    if(value != multi_option_policy_) {
+        if(multi_option_policy_ == MultiOptionPolicy::Throw && expected_max_ == detail::expected_max_vector_size &&
+           expected_min_ > 1) {  // this bizarre condition is to maintain backwards compatibility
+                                 // with the previous behavior of expected_ with vectors
+            expected_max_ = expected_min_;
+        }
+        multi_option_policy_ = value;
+        current_option_state_ = option_state::parsing;
+    }
+    return this;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::string Option::get_name(bool positional, bool all_options) const {
+    if(get_group().empty())
+        return {};  // Hidden
+
+    if(all_options) {
+
+        std::vector<std::string> name_list;
+
+        /// The all list will never include a positional unless asked or that's the only name.
+        if((positional && (!pname_.empty())) || (snames_.empty() && lnames_.empty())) {
+            name_list.push_back(pname_);
+        }
+        if((get_items_expected() == 0) && (!fnames_.empty())) {
+            for(const std::string &sname : snames_) {
+                name_list.push_back("-" + sname);
+                if(check_fname(sname)) {
+                    name_list.back() += "{" + get_flag_value(sname, "") + "}";
+                }
+            }
+
+            for(const std::string &lname : lnames_) {
+                name_list.push_back("--" + lname);
+                if(check_fname(lname)) {
+                    name_list.back() += "{" + get_flag_value(lname, "") + "}";
+                }
+            }
+        } else {
+            for(const std::string &sname : snames_)
+                name_list.push_back("-" + sname);
+
+            for(const std::string &lname : lnames_)
+                name_list.push_back("--" + lname);
+        }
+
+        return detail::join(name_list);
+    }
+
+    // This returns the positional name no matter what
+    if(positional)
+        return pname_;
+
+    // Prefer long name
+    if(!lnames_.empty())
+        return std::string(2, '-') + lnames_[0];
+
+    // Or short name if no long name
+    if(!snames_.empty())
+        return std::string(1, '-') + snames_[0];
+
+    // If positional is the only name, it's okay to use that
+    return pname_;
+}
+
+CLI11_INLINE void Option::run_callback() {
+    bool used_default_str = false;
+    if(force_callback_ && results_.empty()) {
+        used_default_str = true;
+        add_result(default_str_);
+    }
+    if(current_option_state_ == option_state::parsing) {
+        _validate_results(results_);
+        current_option_state_ = option_state::validated;
+    }
+
+    if(current_option_state_ < option_state::reduced) {
+        _reduce_results(proc_results_, results_);
+    }
+
+    current_option_state_ = option_state::callback_run;
+    if(callback_) {
+        const results_t &send_results = proc_results_.empty() ? results_ : proc_results_;
+        bool local_result = callback_(send_results);
+        if(used_default_str) {
+            // we only clear the results if the callback was actually used
+            // otherwise the callback is the storage of the default
+            results_.clear();
+            proc_results_.clear();
+        }
+        if(!local_result)
+            throw ConversionError(get_name(), results_);
+    }
+}
+
+CLI11_NODISCARD CLI11_INLINE const std::string &Option::matching_name(const Option &other) const {
+    static const std::string estring;
+    bool bothConfigurable = configurable_ && other.configurable_;
+    for(const std::string &sname : snames_) {
+        if(other.check_sname(sname))
+            return sname;
+        if(bothConfigurable && other.check_lname(sname))
+            return sname;
+    }
+    for(const std::string &lname : lnames_) {
+        if(other.check_lname(lname))
+            return lname;
+        if(lname.size() == 1 && bothConfigurable) {
+            if(other.check_sname(lname)) {
+                return lname;
+            }
+        }
+    }
+    if(bothConfigurable && snames_.empty() && lnames_.empty() && !pname_.empty()) {
+        if(other.check_sname(pname_) || other.check_lname(pname_) || pname_ == other.pname_)
+            return pname_;
+    }
+    if(bothConfigurable && other.snames_.empty() && other.fnames_.empty() && !other.pname_.empty()) {
+        if(check_sname(other.pname_) || check_lname(other.pname_) || (pname_ == other.pname_))
+            return other.pname_;
+    }
+    if(ignore_case_ ||
+       ignore_underscore_) {  // We need to do the inverse, in case we are ignore_case or ignore underscore
+        for(const std::string &sname : other.snames_)
+            if(check_sname(sname))
+                return sname;
+        for(const std::string &lname : other.lnames_)
+            if(check_lname(lname))
+                return lname;
+    }
+    return estring;
+}
+
+CLI11_NODISCARD CLI11_INLINE bool Option::check_name(const std::string &name) const {
+
+    if(name.length() > 2 && name[0] == '-' && name[1] == '-')
+        return check_lname(name.substr(2));
+    if(name.length() > 1 && name.front() == '-')
+        return check_sname(name.substr(1));
+    if(!pname_.empty()) {
+        std::string local_pname = pname_;
+        std::string local_name = name;
+        if(ignore_underscore_) {
+            local_pname = detail::remove_underscore(local_pname);
+            local_name = detail::remove_underscore(local_name);
+        }
+        if(ignore_case_) {
+            local_pname = detail::to_lower(local_pname);
+            local_name = detail::to_lower(local_name);
+        }
+        if(local_name == local_pname) {
+            return true;
+        }
+    }
+
+    if(!envname_.empty()) {
+        // this needs to be the original since envname_ shouldn't match on case insensitivity
+        return (name == envname_);
+    }
+    return false;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::string Option::get_flag_value(const std::string &name,
+                                                                std::string input_value) const {
+    static const std::string trueString{"true"};
+    static const std::string falseString{"false"};
+    static const std::string emptyString{"{}"};
+    // check for disable flag override_
+    if(disable_flag_override_) {
+        if(!((input_value.empty()) || (input_value == emptyString))) {
+            auto default_ind = detail::find_member(name, fnames_, ignore_case_, ignore_underscore_);
+            if(default_ind >= 0) {
+                // We can static cast this to std::size_t because it is more than 0 in this block
+                if(default_flag_values_[static_cast<std::size_t>(default_ind)].second != input_value) {
+                    if(input_value == default_str_ && force_callback_) {
+                        return input_value;
+                    }
+                    throw(ArgumentMismatch::FlagOverride(name));
+                }
+            } else {
+                if(input_value != trueString) {
+                    throw(ArgumentMismatch::FlagOverride(name));
+                }
+            }
+        }
+    }
+    auto ind = detail::find_member(name, fnames_, ignore_case_, ignore_underscore_);
+    if((input_value.empty()) || (input_value == emptyString)) {
+        if(flag_like_) {
+            return (ind < 0) ? trueString : default_flag_values_[static_cast<std::size_t>(ind)].second;
+        }
+        return (ind < 0) ? default_str_ : default_flag_values_[static_cast<std::size_t>(ind)].second;
+    }
+    if(ind < 0) {
+        return input_value;
+    }
+    if(default_flag_values_[static_cast<std::size_t>(ind)].second == falseString) {
+        errno = 0;
+        auto val = detail::to_flag_value(input_value);
+        if(errno != 0) {
+            errno = 0;
+            return input_value;
+        }
+        return (val == 1) ? falseString : (val == (-1) ? trueString : std::to_string(-val));
+    }
+    return input_value;
+}
+
+CLI11_INLINE Option *Option::add_result(std::string s) {
+    _add_result(std::move(s), results_);
+    current_option_state_ = option_state::parsing;
+    return this;
+}
+
+CLI11_INLINE Option *Option::add_result(std::string s, int &results_added) {
+    results_added = _add_result(std::move(s), results_);
+    current_option_state_ = option_state::parsing;
+    return this;
+}
+
+CLI11_INLINE Option *Option::add_result(std::vector<std::string> s) {
+    current_option_state_ = option_state::parsing;
+    for(auto &str : s) {
+        _add_result(std::move(str), results_);
+    }
+    return this;
+}
+
+CLI11_NODISCARD CLI11_INLINE results_t Option::reduced_results() const {
+    results_t res = proc_results_.empty() ? results_ : proc_results_;
+    if(current_option_state_ < option_state::reduced) {
+        if(current_option_state_ == option_state::parsing) {
+            res = results_;
+            _validate_results(res);
+        }
+        if(!res.empty()) {
+            results_t extra;
+            _reduce_results(extra, res);
+            if(!extra.empty()) {
+                res = std::move(extra);
+            }
+        }
+    }
+    return res;
+}
+
+CLI11_INLINE Option *Option::type_size(int option_type_size) {
+    if(option_type_size < 0) {
+        // this section is included for backwards compatibility
+        type_size_max_ = -option_type_size;
+        type_size_min_ = -option_type_size;
+        expected_max_ = detail::expected_max_vector_size;
+    } else {
+        type_size_max_ = option_type_size;
+        if(type_size_max_ < detail::expected_max_vector_size) {
+            type_size_min_ = option_type_size;
+        } else {
+            inject_separator_ = true;
+        }
+        if(type_size_max_ == 0)
+            required_ = false;
+    }
+    return this;
+}
+
+CLI11_INLINE Option *Option::type_size(int option_type_size_min, int option_type_size_max) {
+    if(option_type_size_min < 0 || option_type_size_max < 0) {
+        // this section is included for backwards compatibility
+        expected_max_ = detail::expected_max_vector_size;
+        option_type_size_min = (std::abs)(option_type_size_min);
+        option_type_size_max = (std::abs)(option_type_size_max);
+    }
+
+    if(option_type_size_min > option_type_size_max) {
+        type_size_max_ = option_type_size_min;
+        type_size_min_ = option_type_size_max;
+    } else {
+        type_size_min_ = option_type_size_min;
+        type_size_max_ = option_type_size_max;
+    }
+    if(type_size_max_ == 0) {
+        required_ = false;
+    }
+    if(type_size_max_ >= detail::expected_max_vector_size) {
+        inject_separator_ = true;
+    }
+    return this;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::string Option::get_type_name() const {
+    std::string full_type_name = type_name_();
+    if(!validators_.empty()) {
+        for(const auto &Validator : validators_) {
+            std::string vtype = Validator.get_description();
+            if(!vtype.empty()) {
+                full_type_name += ":" + vtype;
+            }
+        }
+    }
+    return full_type_name;
+}
+
+CLI11_INLINE void Option::_validate_results(results_t &res) const {
+    // Run the Validators (can change the string)
+    if(!validators_.empty()) {
+        if(type_size_max_ > 1) {  // in this context index refers to the index in the type
+            int index = 0;
+            if(get_items_expected_max() < static_cast<int>(res.size()) &&
+               (multi_option_policy_ == CLI::MultiOptionPolicy::TakeLast ||
+                multi_option_policy_ == CLI::MultiOptionPolicy::Reverse)) {
+                // create a negative index for the earliest ones
+                index = get_items_expected_max() - static_cast<int>(res.size());
+            }
+
+            for(std::string &result : res) {
+                if(detail::is_separator(result) && type_size_max_ != type_size_min_ && index >= 0) {
+                    index = 0;  // reset index for variable size chunks
+                    continue;
+                }
+                auto err_msg = _validate(result, (index >= 0) ? (index % type_size_max_) : index);
+                if(!err_msg.empty())
+                    throw ValidationError(get_name(), err_msg);
+                ++index;
+            }
+        } else {
+            int index = 0;
+            if(expected_max_ < static_cast<int>(res.size()) &&
+               (multi_option_policy_ == CLI::MultiOptionPolicy::TakeLast ||
+                multi_option_policy_ == CLI::MultiOptionPolicy::Reverse)) {
+                // create a negative index for the earliest ones
+                index = expected_max_ - static_cast<int>(res.size());
+            }
+            for(std::string &result : res) {
+                auto err_msg = _validate(result, index);
+                ++index;
+                if(!err_msg.empty())
+                    throw ValidationError(get_name(), err_msg);
+            }
+        }
+    }
+}
+
+CLI11_INLINE void Option::_reduce_results(results_t &out, const results_t &original) const {
+
+    // max num items expected or length of vector, always at least 1
+    // Only valid for a trimming policy
+
+    out.clear();
+    // Operation depends on the policy setting
+    switch(multi_option_policy_) {
+    case MultiOptionPolicy::TakeAll:
+        break;
+    case MultiOptionPolicy::TakeLast: {
+        // Allow multi-option sizes (including 0)
+        std::size_t trim_size = std::min<std::size_t>(
+            static_cast<std::size_t>(std::max<int>(get_items_expected_max(), 1)), original.size());
+        if(original.size() != trim_size) {
+            out.assign(original.end() - static_cast<results_t::difference_type>(trim_size), original.end());
+        }
+    } break;
+    case MultiOptionPolicy::Reverse: {
+        // Allow multi-option sizes (including 0)
+        std::size_t trim_size = std::min<std::size_t>(
+            static_cast<std::size_t>(std::max<int>(get_items_expected_max(), 1)), original.size());
+        if(original.size() != trim_size || trim_size > 1) {
+            out.assign(original.end() - static_cast<results_t::difference_type>(trim_size), original.end());
+        }
+        std::reverse(out.begin(), out.end());
+    } break;
+    case MultiOptionPolicy::TakeFirst: {
+        std::size_t trim_size = std::min<std::size_t>(
+            static_cast<std::size_t>(std::max<int>(get_items_expected_max(), 1)), original.size());
+        if(original.size() != trim_size) {
+            out.assign(original.begin(), original.begin() + static_cast<results_t::difference_type>(trim_size));
+        }
+    } break;
+    case MultiOptionPolicy::Join:
+        if(results_.size() > 1) {
+            out.push_back(detail::join(original, std::string(1, (delimiter_ == '\0') ? '\n' : delimiter_)));
+        }
+        break;
+    case MultiOptionPolicy::Sum:
+        out.push_back(detail::sum_string_vector(original));
+        break;
+    case MultiOptionPolicy::Throw:
+    default: {
+        auto num_min = static_cast<std::size_t>(get_items_expected_min());
+        auto num_max = static_cast<std::size_t>(get_items_expected_max());
+        if(num_min == 0) {
+            num_min = 1;
+        }
+        if(num_max == 0) {
+            num_max = 1;
+        }
+        if(original.size() < num_min) {
+            throw ArgumentMismatch::AtLeast(get_name(), static_cast<int>(num_min), original.size());
+        }
+        if(original.size() > num_max) {
+            if(original.size() == 2 && num_max == 1 && original[1] == "%%" && original[0] == "{}") {
+                // this condition is a trap for the following empty indicator check on config files
+                out = original;
+            } else {
+                throw ArgumentMismatch::AtMost(get_name(), static_cast<int>(num_max), original.size());
+            }
+        }
+        break;
+    }
+    }
+    // this check is to allow an empty vector in certain circumstances but not if expected is not zero.
+    // {} is the indicator for an empty container
+    if(out.empty()) {
+        if(original.size() == 1 && original[0] == "{}" && get_items_expected_min() > 0) {
+            out.emplace_back("{}");
+            out.emplace_back("%%");
+        }
+    } else if(out.size() == 1 && out[0] == "{}" && get_items_expected_min() > 0) {
+        out.emplace_back("%%");
+    }
+}
+
+CLI11_INLINE std::string Option::_validate(std::string &result, int index) const {
+    std::string err_msg;
+    if(result.empty() && expected_min_ == 0) {
+        // an empty with nothing expected is allowed
+        return err_msg;
+    }
+    for(const auto &vali : validators_) {
+        auto v = vali.get_application_index();
+        if(v == -1 || v == index) {
+            try {
+                err_msg = vali(result);
+            } catch(const ValidationError &err) {
+                err_msg = err.what();
+            }
+            if(!err_msg.empty())
+                break;
+        }
+    }
+
+    return err_msg;
+}
+
+CLI11_INLINE int Option::_add_result(std::string &&result, std::vector<std::string> &res) const {
+    int result_count = 0;
+
+    // Handle the vector escape possibility all characters duplicated and starting with [[ ending with ]]
+    // this is always a single result
+    if(result.size() >= 4 && result[0] == '[' && result[1] == '[' && result.back() == ']' &&
+       (*(result.end() - 2) == ']')) {
+        // this is an escape clause for odd strings
+        std::string nstrs{'['};
+        bool duplicated{true};
+        for(std::size_t ii = 2; ii < result.size() - 2; ii += 2) {
+            if(result[ii] == result[ii + 1]) {
+                nstrs.push_back(result[ii]);
+            } else {
+                duplicated = false;
+                break;
+            }
+        }
+        if(duplicated) {
+            nstrs.push_back(']');
+            res.push_back(std::move(nstrs));
+            ++result_count;
+            return result_count;
+        }
+    }
+
+    if((allow_extra_args_ || get_expected_max() > 1) && !result.empty() && result.front() == '[' &&
+       result.back() == ']') {  // this is now a vector string likely from the default or user entry
+
+        result.pop_back();
+        result.erase(result.begin());
+        bool skipSection{false};
+        for(auto &var : CLI::detail::split_up(result, ',')) {
+            if(!var.empty()) {
+                result_count += _add_result(std::move(var), res);
+            }
+        }
+        if(!skipSection) {
+            return result_count;
+        }
+    }
+    if(delimiter_ == '\0') {
+        res.push_back(std::move(result));
+        ++result_count;
+    } else {
+        if((result.find_first_of(delimiter_) != std::string::npos)) {
+            for(const auto &var : CLI::detail::split(result, delimiter_)) {
+                if(!var.empty()) {
+                    res.push_back(var);
+                    ++result_count;
+                }
+            }
+        } else {
+            res.push_back(std::move(result));
+            ++result_count;
+        }
+    }
+    return result_count;
+}
+
+
+
+#ifndef CLI11_PARSE
+#define CLI11_PARSE(app, ...)                                                                                          \
+    try {                                                                                                              \
+        (app).parse(__VA_ARGS__);                                                                                      \
+    } catch(const CLI::ParseError &e) {                                                                                \
+        return (app).exit(e);                                                                                          \
+    }
+#endif
+
+namespace detail {
+enum class Classifier { NONE, POSITIONAL_MARK, SHORT, LONG, WINDOWS_STYLE, SUBCOMMAND, SUBCOMMAND_TERMINATOR };
+struct AppFriend;
+}  // namespace detail
+
+namespace FailureMessage {
+/// Printout a clean, simple message on error (the default in CLI11 1.5+)
+CLI11_INLINE std::string simple(const App *app, const Error &e);
+
+/// Printout the full help string on error (if this fn is set, the old default for CLI11)
+CLI11_INLINE std::string help(const App *app, const Error &e);
+}  // namespace FailureMessage
+
+/// enumeration of modes of how to deal with extras in config files
+
+enum class config_extras_mode : char { error = 0, ignore, ignore_all, capture };
+
+class App;
+
+using App_p = std::shared_ptr<App>;
+
+namespace detail {
+/// helper functions for adding in appropriate flag modifiers for add_flag
+
+template <typename T, enable_if_t<!std::is_integral<T>::value || (sizeof(T) <= 1U), detail::enabler> = detail::dummy>
+Option *default_flag_modifiers(Option *opt) {
+    return opt->always_capture_default();
+}
+
+/// summing modifiers
+template <typename T, enable_if_t<std::is_integral<T>::value && (sizeof(T) > 1U), detail::enabler> = detail::dummy>
+Option *default_flag_modifiers(Option *opt) {
+    return opt->multi_option_policy(MultiOptionPolicy::Sum)->default_str("0")->force_callback();
+}
+
+}  // namespace detail
+
+class Option_group;
+/// Creates a command line program, with very few defaults.
+/** To use, create a new `Program()` instance with `argc`, `argv`, and a help description. The templated
+ *  add_option methods make it easy to prepare options. Remember to call `.start` before starting your
+ * program, so that the options can be evaluated and the help option doesn't accidentally run your program. */
+class App {
+    friend Option;
+    friend detail::AppFriend;
+
+  protected:
+    // This library follows the Google style guide for member names ending in underscores
+
+    /// @name Basics
+    ///@{
+
+    /// Subcommand name or program name (from parser if name is empty)
+    std::string name_{};
+
+    /// Description of the current program/subcommand
+    std::string description_{};
+
+    /// If true, allow extra arguments (ie, don't throw an error). INHERITABLE
+    bool allow_extras_{false};
+
+    /// If ignore, allow extra arguments in the ini file (ie, don't throw an error). INHERITABLE
+    /// if error, error on an extra argument, and if capture feed it to the app
+    config_extras_mode allow_config_extras_{config_extras_mode::ignore};
+
+    ///  If true, cease processing on an unrecognized option (implies allow_extras) INHERITABLE
+    bool prefix_command_{false};
+
+    /// If set to true the name was automatically generated from the command line vs a user set name
+    bool has_automatic_name_{false};
+
+    /// If set to true the subcommand is required to be processed and used, ignored for main app
+    bool required_{false};
+
+    /// If set to true the subcommand is disabled and cannot be used, ignored for main app
+    bool disabled_{false};
+
+    /// Flag indicating that the pre_parse_callback has been triggered
+    bool pre_parse_called_{false};
+
+    /// Flag indicating that the callback for the subcommand should be executed immediately on parse completion which is
+    /// before help or ini files are processed. INHERITABLE
+    bool immediate_callback_{false};
+
+    /// This is a function that runs prior to the start of parsing
+    std::function<void(std::size_t)> pre_parse_callback_{};
+
+    /// This is a function that runs when parsing has finished.
+    std::function<void()> parse_complete_callback_{};
+
+    /// This is a function that runs when all processing has completed
+    std::function<void()> final_callback_{};
+
+    ///@}
+    /// @name Options
+    ///@{
+
+    /// The default values for options, customizable and changeable INHERITABLE
+    OptionDefaults option_defaults_{};
+
+    /// The list of options, stored locally
+    std::vector<Option_p> options_{};
+
+    ///@}
+    /// @name Help
+    ///@{
+
+    /// Usage to put after program/subcommand description in the help output INHERITABLE
+    std::string usage_{};
+
+    /// This is a function that generates a usage to put after program/subcommand description in help output
+    std::function<std::string()> usage_callback_{};
+
+    /// Footer to put after all options in the help output INHERITABLE
+    std::string footer_{};
+
+    /// This is a function that generates a footer to put after all other options in help output
+    std::function<std::string()> footer_callback_{};
+
+    /// A pointer to the help flag if there is one INHERITABLE
+    Option *help_ptr_{nullptr};
+
+    /// A pointer to the help all flag if there is one INHERITABLE
+    Option *help_all_ptr_{nullptr};
+
+    /// A pointer to a version flag if there is one
+    Option *version_ptr_{nullptr};
+
+    /// This is the formatter for help printing. Default provided. INHERITABLE (same pointer)
+    std::shared_ptr<FormatterBase> formatter_{new Formatter()};
+
+    /// The error message printing function INHERITABLE
+    std::function<std::string(const App *, const Error &e)> failure_message_{FailureMessage::simple};
+
+    ///@}
+    /// @name Parsing
+    ///@{
+
+    using missing_t = std::vector<std::pair<detail::Classifier, std::string>>;
+
+    /// Pair of classifier, string for missing options. (extra detail is removed on returning from parse)
+    ///
+    /// This is faster and cleaner than storing just a list of strings and reparsing. This may contain the -- separator.
+    missing_t missing_{};
+
+    /// This is a list of pointers to options with the original parse order
+    std::vector<Option *> parse_order_{};
+
+    /// This is a list of the subcommands collected, in order
+    std::vector<App *> parsed_subcommands_{};
+
+    /// this is a list of subcommands that are exclusionary to this one
+    std::set<App *> exclude_subcommands_{};
+
+    /// This is a list of options which are exclusionary to this App, if the options were used this subcommand should
+    /// not be
+    std::set<Option *> exclude_options_{};
+
+    /// this is a list of subcommands or option groups that are required by this one, the list is not mutual,  the
+    /// listed subcommands do not require this one
+    std::set<App *> need_subcommands_{};
+
+    /// This is a list of options which are required by this app, the list is not mutual, listed options do not need the
+    /// subcommand not be
+    std::set<Option *> need_options_{};
+
+    ///@}
+    /// @name Subcommands
+    ///@{
+
+    /// Storage for subcommand list
+    std::vector<App_p> subcommands_{};
+
+    /// If true, the program name is not case-sensitive INHERITABLE
+    bool ignore_case_{false};
+
+    /// If true, the program should ignore underscores INHERITABLE
+    bool ignore_underscore_{false};
+
+    /// Allow options or other arguments to fallthrough, so that parent commands can collect options after subcommand.
+    /// INHERITABLE
+    bool fallthrough_{false};
+
+    /// Allow subcommands to fallthrough, so that parent commands can trigger other subcommands after subcommand.
+    bool subcommand_fallthrough_{true};
+
+    /// Allow '/' for options for Windows like options. Defaults to true on Windows, false otherwise. INHERITABLE
+    bool allow_windows_style_options_{
+#ifdef _WIN32
+        true
+#else
+        false
+#endif
+    };
+    /// specify that positional arguments come at the end of the argument sequence not inheritable
+    bool positionals_at_end_{false};
+
+    enum class startup_mode : char { stable, enabled, disabled };
+    /// specify the startup mode for the app
+    /// stable=no change, enabled= startup enabled, disabled=startup disabled
+    startup_mode default_startup{startup_mode::stable};
+
+    /// if set to true the subcommand can be triggered via configuration files INHERITABLE
+    bool configurable_{false};
+
+    /// If set to true positional options are validated before assigning INHERITABLE
+    bool validate_positionals_{false};
+
+    /// If set to true optional vector arguments are validated before assigning INHERITABLE
+    bool validate_optional_arguments_{false};
+
+    /// indicator that the subcommand is silent and won't show up in subcommands list
+    /// This is potentially useful as a modifier subcommand
+    bool silent_{false};
+
+    /// indicator that the subcommand should allow non-standard option arguments, such as -single_dash_flag
+    bool allow_non_standard_options_{false};
+
+    /// Counts the number of times this command/subcommand was parsed
+    std::uint32_t parsed_{0U};
+
+    /// Minimum required subcommands (not inheritable!)
+    std::size_t require_subcommand_min_{0};
+
+    /// Max number of subcommands allowed (parsing stops after this number). 0 is unlimited INHERITABLE
+    std::size_t require_subcommand_max_{0};
+
+    /// Minimum required options (not inheritable!)
+    std::size_t require_option_min_{0};
+
+    /// Max number of options allowed. 0 is unlimited (not inheritable)
+    std::size_t require_option_max_{0};
+
+    /// A pointer to the parent if this is a subcommand
+    App *parent_{nullptr};
+
+    /// The group membership INHERITABLE
+    std::string group_{"SUBCOMMANDS"};
+
+    /// Alias names for the subcommand
+    std::vector<std::string> aliases_{};
+
+    ///@}
+    /// @name Config
+    ///@{
+
+    /// Pointer to the config option
+    Option *config_ptr_{nullptr};
+
+    /// This is the formatter for help printing. Default provided. INHERITABLE (same pointer)
+    std::shared_ptr<Config> config_formatter_{new ConfigTOML()};
+
+    ///@}
+
+#ifdef _WIN32
+    /// When normalizing argv to UTF-8 on Windows, this is the storage for normalized args.
+    std::vector<std::string> normalized_argv_{};
+
+    /// When normalizing argv to UTF-8 on Windows, this is the `char**` value returned to the user.
+    std::vector<char *> normalized_argv_view_{};
+#endif
+
+    /// Special private constructor for subcommand
+    App(std::string app_description, std::string app_name, App *parent);
+
+  public:
+    /// @name Basic
+    ///@{
+
+    /// Create a new program. Pass in the same arguments as main(), along with a help string.
+    explicit App(std::string app_description = "", std::string app_name = "")
+        : App(app_description, app_name, nullptr) {
+        set_help_flag("-h,--help", "Print this help message and exit");
+    }
+
+    App(const App &) = delete;
+    App &operator=(const App &) = delete;
+
+    /// virtual destructor
+    virtual ~App() = default;
+
+    /// Convert the contents of argv to UTF-8. Only does something on Windows, does nothing elsewhere.
+    CLI11_NODISCARD char **ensure_utf8(char **argv);
+
+    /// Set a callback for execution when all parsing and processing has completed
+    ///
+    /// Due to a bug in c++11,
+    /// it is not possible to overload on std::function (fixed in c++14
+    /// and backported to c++11 on newer compilers). Use capture by reference
+    /// to get a pointer to App if needed.
+    App *callback(std::function<void()> app_callback) {
+        if(immediate_callback_) {
+            parse_complete_callback_ = std::move(app_callback);
+        } else {
+            final_callback_ = std::move(app_callback);
+        }
+        return this;
+    }
+
+    /// Set a callback for execution when all parsing and processing has completed
+    /// aliased as callback
+    App *final_callback(std::function<void()> app_callback) {
+        final_callback_ = std::move(app_callback);
+        return this;
+    }
+
+    /// Set a callback to execute when parsing has completed for the app
+    ///
+    App *parse_complete_callback(std::function<void()> pc_callback) {
+        parse_complete_callback_ = std::move(pc_callback);
+        return this;
+    }
+
+    /// Set a callback to execute prior to parsing.
+    ///
+    App *preparse_callback(std::function<void(std::size_t)> pp_callback) {
+        pre_parse_callback_ = std::move(pp_callback);
+        return this;
+    }
+
+    /// Set a name for the app (empty will use parser to set the name)
+    App *name(std::string app_name = "");
+
+    /// Set an alias for the app
+    App *alias(std::string app_name);
+
+    /// Remove the error when extras are left over on the command line.
+    App *allow_extras(bool allow = true) {
+        allow_extras_ = allow;
+        return this;
+    }
+
+    /// Remove the error when extras are left over on the command line.
+    App *required(bool require = true) {
+        required_ = require;
+        return this;
+    }
+
+    /// Disable the subcommand or option group
+    App *disabled(bool disable = true) {
+        disabled_ = disable;
+        return this;
+    }
+
+    /// silence the subcommand from showing up in the processed list
+    App *silent(bool silence = true) {
+        silent_ = silence;
+        return this;
+    }
+
+    /// allow non standard option names
+    App *allow_non_standard_option_names(bool allowed = true) {
+        allow_non_standard_options_ = allowed;
+        return this;
+    }
+
+    /// Set the subcommand to be disabled by default, so on clear(), at the start of each parse it is disabled
+    App *disabled_by_default(bool disable = true) {
+        if(disable) {
+            default_startup = startup_mode::disabled;
+        } else {
+            default_startup = (default_startup == startup_mode::enabled) ? startup_mode::enabled : startup_mode::stable;
+        }
+        return this;
+    }
+
+    /// Set the subcommand to be enabled by default, so on clear(), at the start of each parse it is enabled (not
+    /// disabled)
+    App *enabled_by_default(bool enable = true) {
+        if(enable) {
+            default_startup = startup_mode::enabled;
+        } else {
+            default_startup =
+                (default_startup == startup_mode::disabled) ? startup_mode::disabled : startup_mode::stable;
+        }
+        return this;
+    }
+
+    /// Set the subcommand callback to be executed immediately on subcommand completion
+    App *immediate_callback(bool immediate = true);
+
+    /// Set the subcommand to validate positional arguments before assigning
+    App *validate_positionals(bool validate = true) {
+        validate_positionals_ = validate;
+        return this;
+    }
+
+    /// Set the subcommand to validate optional vector arguments before assigning
+    App *validate_optional_arguments(bool validate = true) {
+        validate_optional_arguments_ = validate;
+        return this;
+    }
+
+    /// ignore extras in config files
+    App *allow_config_extras(bool allow = true) {
+        if(allow) {
+            allow_config_extras_ = config_extras_mode::capture;
+            allow_extras_ = true;
+        } else {
+            allow_config_extras_ = config_extras_mode::error;
+        }
+        return this;
+    }
+
+    /// ignore extras in config files
+    App *allow_config_extras(config_extras_mode mode) {
+        allow_config_extras_ = mode;
+        return this;
+    }
+
+    /// Do not parse anything after the first unrecognized option (if true) all remaining arguments are stored in
+    /// remaining args
+    App *prefix_command(bool is_prefix = true) {
+        prefix_command_ = is_prefix;
+        return this;
+    }
+
+    /// Ignore case. Subcommands inherit value.
+    App *ignore_case(bool value = true);
+
+    /// Allow windows style options, such as `/opt`. First matching short or long name used. Subcommands inherit
+    /// value.
+    App *allow_windows_style_options(bool value = true) {
+        allow_windows_style_options_ = value;
+        return this;
+    }
+
+    /// Specify that the positional arguments are only at the end of the sequence
+    App *positionals_at_end(bool value = true) {
+        positionals_at_end_ = value;
+        return this;
+    }
+
+    /// Specify that the subcommand can be triggered by a config file
+    App *configurable(bool value = true) {
+        configurable_ = value;
+        return this;
+    }
+
+    /// Ignore underscore. Subcommands inherit value.
+    App *ignore_underscore(bool value = true);
+
+    /// Set the help formatter
+    App *formatter(std::shared_ptr<FormatterBase> fmt) {
+        formatter_ = fmt;
+        return this;
+    }
+
+    /// Set the help formatter
+    App *formatter_fn(std::function<std::string(const App *, std::string, AppFormatMode)> fmt) {
+        formatter_ = std::make_shared<FormatterLambda>(fmt);
+        return this;
+    }
+
+    /// Set the config formatter
+    App *config_formatter(std::shared_ptr<Config> fmt) {
+        config_formatter_ = fmt;
+        return this;
+    }
+
+    /// Check to see if this subcommand was parsed, true only if received on command line.
+    CLI11_NODISCARD bool parsed() const { return parsed_ > 0; }
+
+    /// Get the OptionDefault object, to set option defaults
+    OptionDefaults *option_defaults() { return &option_defaults_; }
+
+    ///@}
+    /// @name Adding options
+    ///@{
+
+    /// Add an option, will automatically understand the type for common types.
+    ///
+    /// To use, create a variable with the expected type, and pass it in after the name.
+    /// After start is called, you can use count to see if the value was passed, and
+    /// the value will be initialized properly. Numbers, vectors, and strings are supported.
+    ///
+    /// ->required(), ->default, and the validators are options,
+    /// The positional options take an optional number of arguments.
+    ///
+    /// For example,
+    ///
+    ///     std::string filename;
+    ///     program.add_option("filename", filename, "description of filename");
+    ///
+    Option *add_option(std::string option_name,
+                       callback_t option_callback,
+                       std::string option_description = "",
+                       bool defaulted = false,
+                       std::function<std::string()> func = {});
+
+    /// Add option for assigning to a variable
+    template <typename AssignTo,
+              typename ConvertTo = AssignTo,
+              enable_if_t<!std::is_const<ConvertTo>::value, detail::enabler> = detail::dummy>
+    Option *add_option(std::string option_name,
+                       AssignTo &variable,  ///< The variable to set
+                       std::string option_description = "") {
+
+        auto fun = [&variable](const CLI::results_t &res) {  // comment for spacing
+            return detail::lexical_conversion<AssignTo, ConvertTo>(res, variable);
+        };
+
+        Option *opt = add_option(option_name, fun, option_description, false, [&variable]() {
+            return CLI::detail::checked_to_string<AssignTo, ConvertTo>(variable);
+        });
+        opt->type_name(detail::type_name<ConvertTo>());
+        // these must be actual lvalues since (std::max) sometimes is defined in terms of references and references
+        // to structs used in the evaluation can be temporary so that would cause issues.
+        auto Tcount = detail::type_count<AssignTo>::value;
+        auto XCcount = detail::type_count<ConvertTo>::value;
+        opt->type_size(detail::type_count_min<ConvertTo>::value, (std::max)(Tcount, XCcount));
+        opt->expected(detail::expected_count<ConvertTo>::value);
+        opt->run_callback_for_default();
+        return opt;
+    }
+
+    /// Add option for assigning to a variable
+    template <typename AssignTo, enable_if_t<!std::is_const<AssignTo>::value, detail::enabler> = detail::dummy>
+    Option *add_option_no_stream(std::string option_name,
+                                 AssignTo &variable,  ///< The variable to set
+                                 std::string option_description = "") {
+
+        auto fun = [&variable](const CLI::results_t &res) {  // comment for spacing
+            return detail::lexical_conversion<AssignTo, AssignTo>(res, variable);
+        };
+
+        Option *opt = add_option(option_name, fun, option_description, false, []() { return std::string{}; });
+        opt->type_name(detail::type_name<AssignTo>());
+        opt->type_size(detail::type_count_min<AssignTo>::value, detail::type_count<AssignTo>::value);
+        opt->expected(detail::expected_count<AssignTo>::value);
+        opt->run_callback_for_default();
+        return opt;
+    }
+
+    /// Add option for a callback of a specific type
+    template <typename ArgType>
+    Option *add_option_function(std::string option_name,
+                                const std::function<void(const ArgType &)> &func,  ///< the callback to execute
+                                std::string option_description = "") {
+
+        auto fun = [func](const CLI::results_t &res) {
+            ArgType variable;
+            bool result = detail::lexical_conversion<ArgType, ArgType>(res, variable);
+            if(result) {
+                func(variable);
+            }
+            return result;
+        };
+
+        Option *opt = add_option(option_name, std::move(fun), option_description, false);
+        opt->type_name(detail::type_name<ArgType>());
+        opt->type_size(detail::type_count_min<ArgType>::value, detail::type_count<ArgType>::value);
+        opt->expected(detail::expected_count<ArgType>::value);
+        return opt;
+    }
+
+    /// Add option with no description or variable assignment
+    Option *add_option(std::string option_name) {
+        return add_option(option_name, CLI::callback_t{}, std::string{}, false);
+    }
+
+    /// Add option with description but with no variable assignment or callback
+    template <typename T,
+              enable_if_t<std::is_const<T>::value && std::is_constructible<std::string, T>::value, detail::enabler> =
+                  detail::dummy>
+    Option *add_option(std::string option_name, T &option_description) {
+        return add_option(option_name, CLI::callback_t(), option_description, false);
+    }
+
+    /// Set a help flag, replace the existing one if present
+    Option *set_help_flag(std::string flag_name = "", const std::string &help_description = "");
+
+    /// Set a help all flag, replaced the existing one if present
+    Option *set_help_all_flag(std::string help_name = "", const std::string &help_description = "");
+
+    /// Set a version flag and version display string, replace the existing one if present
+    Option *set_version_flag(std::string flag_name = "",
+                             const std::string &versionString = "",
+                             const std::string &version_help = "Display program version information and exit");
+
+    /// Generate the version string through a callback function
+    Option *set_version_flag(std::string flag_name,
+                             std::function<std::string()> vfunc,
+                             const std::string &version_help = "Display program version information and exit");
+
+  private:
+    /// Internal function for adding a flag
+    Option *_add_flag_internal(std::string flag_name, CLI::callback_t fun, std::string flag_description);
+
+  public:
+    /// Add a flag with no description or variable assignment
+    Option *add_flag(std::string flag_name) { return _add_flag_internal(flag_name, CLI::callback_t(), std::string{}); }
+
+    /// Add flag with description but with no variable assignment or callback
+    /// takes a constant string,  if a variable string is passed that variable will be assigned the results from the
+    /// flag
+    template <typename T,
+              enable_if_t<std::is_const<T>::value && std::is_constructible<std::string, T>::value, detail::enabler> =
+                  detail::dummy>
+    Option *add_flag(std::string flag_name, T &flag_description) {
+        return _add_flag_internal(flag_name, CLI::callback_t(), flag_description);
+    }
+
+    /// Other type version accepts all other types that are not vectors such as bool, enum, string or other classes
+    /// that can be converted from a string
+    template <typename T,
+              enable_if_t<!detail::is_mutable_container<T>::value && !std::is_const<T>::value &&
+                              !std::is_constructible<std::function<void(int)>, T>::value,
+                          detail::enabler> = detail::dummy>
+    Option *add_flag(std::string flag_name,
+                     T &flag_result,  ///< A variable holding the flag result
+                     std::string flag_description = "") {
+
+        CLI::callback_t fun = [&flag_result](const CLI::results_t &res) {
+            using CLI::detail::lexical_cast;
+            return lexical_cast(res[0], flag_result);
+        };
+        auto *opt = _add_flag_internal(flag_name, std::move(fun), std::move(flag_description));
+        return detail::default_flag_modifiers<T>(opt);
+    }
+
+    /// Vector version to capture multiple flags.
+    template <typename T,
+              enable_if_t<!std::is_assignable<std::function<void(std::int64_t)> &, T>::value, detail::enabler> =
+                  detail::dummy>
+    Option *add_flag(std::string flag_name,
+                     std::vector<T> &flag_results,  ///< A vector of values with the flag results
+                     std::string flag_description = "") {
+        CLI::callback_t fun = [&flag_results](const CLI::results_t &res) {
+            bool retval = true;
+            for(const auto &elem : res) {
+                using CLI::detail::lexical_cast;
+                flag_results.emplace_back();
+                retval &= lexical_cast(elem, flag_results.back());
+            }
+            return retval;
+        };
+        return _add_flag_internal(flag_name, std::move(fun), std::move(flag_description))
+            ->multi_option_policy(MultiOptionPolicy::TakeAll)
+            ->run_callback_for_default();
+    }
+
+    /// Add option for callback that is triggered with a true flag and takes no arguments
+    Option *add_flag_callback(std::string flag_name,
+                              std::function<void(void)> function,  ///< A function to call, void(void)
+                              std::string flag_description = "");
+
+    /// Add option for callback with an integer value
+    Option *add_flag_function(std::string flag_name,
+                              std::function<void(std::int64_t)> function,  ///< A function to call, void(int)
+                              std::string flag_description = "");
+
+#ifdef CLI11_CPP14
+    /// Add option for callback (C++14 or better only)
+    Option *add_flag(std::string flag_name,
+                     std::function<void(std::int64_t)> function,  ///< A function to call, void(std::int64_t)
+                     std::string flag_description = "") {
+        return add_flag_function(std::move(flag_name), std::move(function), std::move(flag_description));
+    }
+#endif
+
+    /// Set a configuration ini file option, or clear it if no name passed
+    Option *set_config(std::string option_name = "",
+                       std::string default_filename = "",
+                       const std::string &help_message = "Read an ini file",
+                       bool config_required = false);
+
+    /// Removes an option from the App. Takes an option pointer. Returns true if found and removed.
+    bool remove_option(Option *opt);
+
+    /// creates an option group as part of the given app
+    template <typename T = Option_group>
+    T *add_option_group(std::string group_name, std::string group_description = "") {
+        if(!detail::valid_alias_name_string(group_name)) {
+            throw IncorrectConstruction("option group names may not contain newlines or null characters");
+        }
+        auto option_group = std::make_shared<T>(std::move(group_description), group_name, this);
+        auto *ptr = option_group.get();
+        // move to App_p for overload resolution on older gcc versions
+        App_p app_ptr = std::dynamic_pointer_cast<App>(option_group);
+        add_subcommand(std::move(app_ptr));
+        return ptr;
+    }
+
+    ///@}
+    /// @name Subcommands
+    ///@{
+
+    /// Add a subcommand. Inherits INHERITABLE and OptionDefaults, and help flag
+    App *add_subcommand(std::string subcommand_name = "", std::string subcommand_description = "");
+
+    /// Add a previously created app as a subcommand
+    App *add_subcommand(CLI::App_p subcom);
+
+    /// Removes a subcommand from the App. Takes a subcommand pointer. Returns true if found and removed.
+    bool remove_subcommand(App *subcom);
+
+    /// Check to see if a subcommand is part of this command (doesn't have to be in command line)
+    /// returns the first subcommand if passed a nullptr
+    App *get_subcommand(const App *subcom) const;
+
+    /// Check to see if a subcommand is part of this command (text version)
+    CLI11_NODISCARD App *get_subcommand(std::string subcom) const;
+
+    /// Get a subcommand by name (noexcept non-const version)
+    /// returns null if subcommand doesn't exist
+    CLI11_NODISCARD App *get_subcommand_no_throw(std::string subcom) const noexcept;
+
+    /// Get a pointer to subcommand by index
+    CLI11_NODISCARD App *get_subcommand(int index = 0) const;
+
+    /// Check to see if a subcommand is part of this command and get a shared_ptr to it
+    CLI::App_p get_subcommand_ptr(App *subcom) const;
+
+    /// Check to see if a subcommand is part of this command (text version)
+    CLI11_NODISCARD CLI::App_p get_subcommand_ptr(std::string subcom) const;
+
+    /// Get an owning pointer to subcommand by index
+    CLI11_NODISCARD CLI::App_p get_subcommand_ptr(int index = 0) const;
+
+    /// Check to see if an option group is part of this App
+    CLI11_NODISCARD App *get_option_group(std::string group_name) const;
+
+    /// No argument version of count counts the number of times this subcommand was
+    /// passed in. The main app will return 1. Unnamed subcommands will also return 1 unless
+    /// otherwise modified in a callback
+    CLI11_NODISCARD std::size_t count() const { return parsed_; }
+
+    /// Get a count of all the arguments processed in options and subcommands, this excludes arguments which were
+    /// treated as extras.
+    CLI11_NODISCARD std::size_t count_all() const;
+
+    /// Changes the group membership
+    App *group(std::string group_name) {
+        group_ = group_name;
+        return this;
+    }
+
+    /// The argumentless form of require subcommand requires 1 or more subcommands
+    App *require_subcommand() {
+        require_subcommand_min_ = 1;
+        require_subcommand_max_ = 0;
+        return this;
+    }
+
+    /// Require a subcommand to be given (does not affect help call)
+    /// The number required can be given. Negative values indicate maximum
+    /// number allowed (0 for any number). Max number inheritable.
+    App *require_subcommand(int value) {
+        if(value < 0) {
+            require_subcommand_min_ = 0;
+            require_subcommand_max_ = static_cast<std::size_t>(-value);
+        } else {
+            require_subcommand_min_ = static_cast<std::size_t>(value);
+            require_subcommand_max_ = static_cast<std::size_t>(value);
+        }
+        return this;
+    }
+
+    /// Explicitly control the number of subcommands required. Setting 0
+    /// for the max means unlimited number allowed. Max number inheritable.
+    App *require_subcommand(std::size_t min, std::size_t max) {
+        require_subcommand_min_ = min;
+        require_subcommand_max_ = max;
+        return this;
+    }
+
+    /// The argumentless form of require option requires 1 or more options be used
+    App *require_option() {
+        require_option_min_ = 1;
+        require_option_max_ = 0;
+        return this;
+    }
+
+    /// Require an option to be given (does not affect help call)
+    /// The number required can be given. Negative values indicate maximum
+    /// number allowed (0 for any number).
+    App *require_option(int value) {
+        if(value < 0) {
+            require_option_min_ = 0;
+            require_option_max_ = static_cast<std::size_t>(-value);
+        } else {
+            require_option_min_ = static_cast<std::size_t>(value);
+            require_option_max_ = static_cast<std::size_t>(value);
+        }
+        return this;
+    }
+
+    /// Explicitly control the number of options required. Setting 0
+    /// for the max means unlimited number allowed. Max number inheritable.
+    App *require_option(std::size_t min, std::size_t max) {
+        require_option_min_ = min;
+        require_option_max_ = max;
+        return this;
+    }
+
+    /// Set fallthrough, set to true so that options will fallthrough to parent if not recognized in a subcommand
+    /// Default from parent, usually set on parent.
+    App *fallthrough(bool value = true) {
+        fallthrough_ = value;
+        return this;
+    }
+
+    /// Set subcommand fallthrough, set to true so that subcommands on parents are recognized
+    App *subcommand_fallthrough(bool value = true) {
+        subcommand_fallthrough_ = value;
+        return this;
+    }
+
+    /// Check to see if this subcommand was parsed, true only if received on command line.
+    /// This allows the subcommand to be directly checked.
+    explicit operator bool() const { return parsed_ > 0; }
+
+    ///@}
+    /// @name Extras for subclassing
+    ///@{
+
+    /// This allows subclasses to inject code before callbacks but after parse.
+    ///
+    /// This does not run if any errors or help is thrown.
+    virtual void pre_callback() {}
+
+    ///@}
+    /// @name Parsing
+    ///@{
+    //
+    /// Reset the parsed data
+    void clear();
+
+    /// Parses the command line - throws errors.
+    /// This must be called after the options are in but before the rest of the program.
+    void parse(int argc, const char *const *argv);
+    void parse(int argc, const wchar_t *const *argv);
+
+  private:
+    template <class CharT> void parse_char_t(int argc, const CharT *const *argv);
+
+  public:
+    /// Parse a single string as if it contained command line arguments.
+    /// This function splits the string into arguments then calls parse(std::vector<std::string> &)
+    /// the function takes an optional boolean argument specifying if the programName is included in the string to
+    /// process
+    void parse(std::string commandline, bool program_name_included = false);
+    void parse(std::wstring commandline, bool program_name_included = false);
+
+    /// The real work is done here. Expects a reversed vector.
+    /// Changes the vector to the remaining options.
+    void parse(std::vector<std::string> &args);
+
+    /// The real work is done here. Expects a reversed vector.
+    void parse(std::vector<std::string> &&args);
+
+    void parse_from_stream(std::istream &input);
+
+    /// Provide a function to print a help message. The function gets access to the App pointer and error.
+    void failure_message(std::function<std::string(const App *, const Error &e)> function) {
+        failure_message_ = function;
+    }
+
+    /// Print a nice error message and return the exit code
+    int exit(const Error &e, std::ostream &out = std::cout, std::ostream &err = std::cerr) const;
+
+    ///@}
+    /// @name Post parsing
+    ///@{
+
+    /// Counts the number of times the given option was passed.
+    CLI11_NODISCARD std::size_t count(std::string option_name) const { return get_option(option_name)->count(); }
+
+    /// Get a subcommand pointer list to the currently selected subcommands (after parsing by default, in command
+    /// line order; use parsed = false to get the original definition list.)
+    CLI11_NODISCARD std::vector<App *> get_subcommands() const { return parsed_subcommands_; }
+
+    /// Get a filtered subcommand pointer list from the original definition list. An empty function will provide all
+    /// subcommands (const)
+    std::vector<const App *> get_subcommands(const std::function<bool(const App *)> &filter) const;
+
+    /// Get a filtered subcommand pointer list from the original definition list. An empty function will provide all
+    /// subcommands
+    std::vector<App *> get_subcommands(const std::function<bool(App *)> &filter);
+
+    /// Check to see if given subcommand was selected
+    bool got_subcommand(const App *subcom) const {
+        // get subcom needed to verify that this was a real subcommand
+        return get_subcommand(subcom)->parsed_ > 0;
+    }
+
+    /// Check with name instead of pointer to see if subcommand was selected
+    CLI11_NODISCARD bool got_subcommand(std::string subcommand_name) const noexcept {
+        App *sub = get_subcommand_no_throw(subcommand_name);
+        return (sub != nullptr) ? (sub->parsed_ > 0) : false;
+    }
+
+    /// Sets excluded options for the subcommand
+    App *excludes(Option *opt) {
+        if(opt == nullptr) {
+            throw OptionNotFound("nullptr passed");
+        }
+        exclude_options_.insert(opt);
+        return this;
+    }
+
+    /// Sets excluded subcommands for the subcommand
+    App *excludes(App *app) {
+        if(app == nullptr) {
+            throw OptionNotFound("nullptr passed");
+        }
+        if(app == this) {
+            throw OptionNotFound("cannot self reference in needs");
+        }
+        auto res = exclude_subcommands_.insert(app);
+        // subcommand exclusion should be symmetric
+        if(res.second) {
+            app->exclude_subcommands_.insert(this);
+        }
+        return this;
+    }
+
+    App *needs(Option *opt) {
+        if(opt == nullptr) {
+            throw OptionNotFound("nullptr passed");
+        }
+        need_options_.insert(opt);
+        return this;
+    }
+
+    App *needs(App *app) {
+        if(app == nullptr) {
+            throw OptionNotFound("nullptr passed");
+        }
+        if(app == this) {
+            throw OptionNotFound("cannot self reference in needs");
+        }
+        need_subcommands_.insert(app);
+        return this;
+    }
+
+    /// Removes an option from the excludes list of this subcommand
+    bool remove_excludes(Option *opt);
+
+    /// Removes a subcommand from the excludes list of this subcommand
+    bool remove_excludes(App *app);
+
+    /// Removes an option from the needs list of this subcommand
+    bool remove_needs(Option *opt);
+
+    /// Removes a subcommand from the needs list of this subcommand
+    bool remove_needs(App *app);
+    ///@}
+    /// @name Help
+    ///@{
+
+    /// Set usage.
+    App *usage(std::string usage_string) {
+        usage_ = std::move(usage_string);
+        return this;
+    }
+    /// Set usage.
+    App *usage(std::function<std::string()> usage_function) {
+        usage_callback_ = std::move(usage_function);
+        return this;
+    }
+    /// Set footer.
+    App *footer(std::string footer_string) {
+        footer_ = std::move(footer_string);
+        return this;
+    }
+    /// Set footer.
+    App *footer(std::function<std::string()> footer_function) {
+        footer_callback_ = std::move(footer_function);
+        return this;
+    }
+    /// Produce a string that could be read in as a config of the current values of the App. Set default_also to
+    /// include default arguments. write_descriptions will print a description for the App and for each option.
+    CLI11_NODISCARD std::string config_to_str(bool default_also = false, bool write_description = false) const {
+        return config_formatter_->to_config(this, default_also, write_description, "");
+    }
+
+    /// Makes a help message, using the currently configured formatter
+    /// Will only do one subcommand at a time
+    CLI11_NODISCARD std::string help(std::string prev = "", AppFormatMode mode = AppFormatMode::Normal) const;
+
+    /// Displays a version string
+    CLI11_NODISCARD std::string version() const;
+    ///@}
+    /// @name Getters
+    ///@{
+
+    /// Access the formatter
+    CLI11_NODISCARD std::shared_ptr<FormatterBase> get_formatter() const { return formatter_; }
+
+    /// Access the config formatter
+    CLI11_NODISCARD std::shared_ptr<Config> get_config_formatter() const { return config_formatter_; }
+
+    /// Access the config formatter as a configBase pointer
+    CLI11_NODISCARD std::shared_ptr<ConfigBase> get_config_formatter_base() const {
+        // This is safer as a dynamic_cast if we have RTTI, as Config -> ConfigBase
+#if CLI11_USE_STATIC_RTTI == 0
+        return std::dynamic_pointer_cast<ConfigBase>(config_formatter_);
+#else
+        return std::static_pointer_cast<ConfigBase>(config_formatter_);
+#endif
+    }
+
+    /// Get the app or subcommand description
+    CLI11_NODISCARD std::string get_description() const { return description_; }
+
+    /// Set the description of the app
+    App *description(std::string app_description) {
+        description_ = std::move(app_description);
+        return this;
+    }
+
+    /// Get the list of options (user facing function, so returns raw pointers), has optional filter function
+    std::vector<const Option *> get_options(const std::function<bool(const Option *)> filter = {}) const;
+
+    /// Non-const version of the above
+    std::vector<Option *> get_options(const std::function<bool(Option *)> filter = {});
+
+    /// Get an option by name (noexcept non-const version)
+    CLI11_NODISCARD Option *get_option_no_throw(std::string option_name) noexcept;
+
+    /// Get an option by name (noexcept const version)
+    CLI11_NODISCARD const Option *get_option_no_throw(std::string option_name) const noexcept;
+
+    /// Get an option by name
+    CLI11_NODISCARD const Option *get_option(std::string option_name) const {
+        const auto *opt = get_option_no_throw(option_name);
+        if(opt == nullptr) {
+            throw OptionNotFound(option_name);
+        }
+        return opt;
+    }
+
+    /// Get an option by name (non-const version)
+    Option *get_option(std::string option_name) {
+        auto *opt = get_option_no_throw(option_name);
+        if(opt == nullptr) {
+            throw OptionNotFound(option_name);
+        }
+        return opt;
+    }
+
+    /// Shortcut bracket operator for getting a pointer to an option
+    const Option *operator[](const std::string &option_name) const { return get_option(option_name); }
+
+    /// Shortcut bracket operator for getting a pointer to an option
+    const Option *operator[](const char *option_name) const { return get_option(option_name); }
+
+    /// Check the status of ignore_case
+    CLI11_NODISCARD bool get_ignore_case() const { return ignore_case_; }
+
+    /// Check the status of ignore_underscore
+    CLI11_NODISCARD bool get_ignore_underscore() const { return ignore_underscore_; }
+
+    /// Check the status of fallthrough
+    CLI11_NODISCARD bool get_fallthrough() const { return fallthrough_; }
+
+    /// Check the status of subcommand fallthrough
+    CLI11_NODISCARD bool get_subcommand_fallthrough() const { return subcommand_fallthrough_; }
+
+    /// Check the status of the allow windows style options
+    CLI11_NODISCARD bool get_allow_windows_style_options() const { return allow_windows_style_options_; }
+
+    /// Check the status of the allow windows style options
+    CLI11_NODISCARD bool get_positionals_at_end() const { return positionals_at_end_; }
+
+    /// Check the status of the allow windows style options
+    CLI11_NODISCARD bool get_configurable() const { return configurable_; }
+
+    /// Get the group of this subcommand
+    CLI11_NODISCARD const std::string &get_group() const { return group_; }
+
+    /// Generate and return the usage.
+    CLI11_NODISCARD std::string get_usage() const {
+        return (usage_callback_) ? usage_callback_() + '\n' + usage_ : usage_;
+    }
+
+    /// Generate and return the footer.
+    CLI11_NODISCARD std::string get_footer() const {
+        return (footer_callback_) ? footer_callback_() + '\n' + footer_ : footer_;
+    }
+
+    /// Get the required min subcommand value
+    CLI11_NODISCARD std::size_t get_require_subcommand_min() const { return require_subcommand_min_; }
+
+    /// Get the required max subcommand value
+    CLI11_NODISCARD std::size_t get_require_subcommand_max() const { return require_subcommand_max_; }
+
+    /// Get the required min option value
+    CLI11_NODISCARD std::size_t get_require_option_min() const { return require_option_min_; }
+
+    /// Get the required max option value
+    CLI11_NODISCARD std::size_t get_require_option_max() const { return require_option_max_; }
+
+    /// Get the prefix command status
+    CLI11_NODISCARD bool get_prefix_command() const { return prefix_command_; }
+
+    /// Get the status of allow extras
+    CLI11_NODISCARD bool get_allow_extras() const { return allow_extras_; }
+
+    /// Get the status of required
+    CLI11_NODISCARD bool get_required() const { return required_; }
+
+    /// Get the status of disabled
+    CLI11_NODISCARD bool get_disabled() const { return disabled_; }
+
+    /// Get the status of silence
+    CLI11_NODISCARD bool get_silent() const { return silent_; }
+
+    /// Get the status of silence
+    CLI11_NODISCARD bool get_allow_non_standard_option_names() const { return allow_non_standard_options_; }
+
+    /// Get the status of disabled
+    CLI11_NODISCARD bool get_immediate_callback() const { return immediate_callback_; }
+
+    /// Get the status of disabled by default
+    CLI11_NODISCARD bool get_disabled_by_default() const { return (default_startup == startup_mode::disabled); }
+
+    /// Get the status of disabled by default
+    CLI11_NODISCARD bool get_enabled_by_default() const { return (default_startup == startup_mode::enabled); }
+    /// Get the status of validating positionals
+    CLI11_NODISCARD bool get_validate_positionals() const { return validate_positionals_; }
+    /// Get the status of validating optional vector arguments
+    CLI11_NODISCARD bool get_validate_optional_arguments() const { return validate_optional_arguments_; }
+
+    /// Get the status of allow extras
+    CLI11_NODISCARD config_extras_mode get_allow_config_extras() const { return allow_config_extras_; }
+
+    /// Get a pointer to the help flag.
+    Option *get_help_ptr() { return help_ptr_; }
+
+    /// Get a pointer to the help flag. (const)
+    CLI11_NODISCARD const Option *get_help_ptr() const { return help_ptr_; }
+
+    /// Get a pointer to the help all flag. (const)
+    CLI11_NODISCARD const Option *get_help_all_ptr() const { return help_all_ptr_; }
+
+    /// Get a pointer to the config option.
+    Option *get_config_ptr() { return config_ptr_; }
+
+    /// Get a pointer to the config option. (const)
+    CLI11_NODISCARD const Option *get_config_ptr() const { return config_ptr_; }
+
+    /// Get a pointer to the version option.
+    Option *get_version_ptr() { return version_ptr_; }
+
+    /// Get a pointer to the version option. (const)
+    CLI11_NODISCARD const Option *get_version_ptr() const { return version_ptr_; }
+
+    /// Get the parent of this subcommand (or nullptr if main app)
+    App *get_parent() { return parent_; }
+
+    /// Get the parent of this subcommand (or nullptr if main app) (const version)
+    CLI11_NODISCARD const App *get_parent() const { return parent_; }
+
+    /// Get the name of the current app
+    CLI11_NODISCARD const std::string &get_name() const { return name_; }
+
+    /// Get the aliases of the current app
+    CLI11_NODISCARD const std::vector<std::string> &get_aliases() const { return aliases_; }
+
+    /// clear all the aliases of the current App
+    App *clear_aliases() {
+        aliases_.clear();
+        return this;
+    }
+
+    /// Get a display name for an app
+    CLI11_NODISCARD std::string get_display_name(bool with_aliases = false) const;
+
+    /// Check the name, case-insensitive and underscore insensitive if set
+    CLI11_NODISCARD bool check_name(std::string name_to_check) const;
+
+    /// Get the groups available directly from this option (in order)
+    CLI11_NODISCARD std::vector<std::string> get_groups() const;
+
+    /// This gets a vector of pointers with the original parse order
+    CLI11_NODISCARD const std::vector<Option *> &parse_order() const { return parse_order_; }
+
+    /// This returns the missing options from the current subcommand
+    CLI11_NODISCARD std::vector<std::string> remaining(bool recurse = false) const;
+
+    /// This returns the missing options in a form ready for processing by another command line program
+    CLI11_NODISCARD std::vector<std::string> remaining_for_passthrough(bool recurse = false) const;
+
+    /// This returns the number of remaining options, minus the -- separator
+    CLI11_NODISCARD std::size_t remaining_size(bool recurse = false) const;
+
+    ///@}
+
+  protected:
+    /// Check the options to make sure there are no conflicts.
+    ///
+    /// Currently checks to see if multiple positionals exist with unlimited args and checks if the min and max options
+    /// are feasible
+    void _validate() const;
+
+    /// configure subcommands to enable parsing through the current object
+    /// set the correct fallthrough and prefix for nameless subcommands and manage the automatic enable or disable
+    /// makes sure parent is set correctly
+    void _configure();
+
+    /// Internal function to run (App) callback, bottom up
+    void run_callback(bool final_mode = false, bool suppress_final_callback = false);
+
+    /// Check to see if a subcommand is valid. Give up immediately if subcommand max has been reached.
+    CLI11_NODISCARD bool _valid_subcommand(const std::string &current, bool ignore_used = true) const;
+
+    /// Selects a Classifier enum based on the type of the current argument
+    CLI11_NODISCARD detail::Classifier _recognize(const std::string &current,
+                                                  bool ignore_used_subcommands = true) const;
+
+    // The parse function is now broken into several parts, and part of process
+
+    /// Read and process a configuration file (main app only)
+    void _process_config_file();
+
+    /// Read and process a particular configuration file
+    bool _process_config_file(const std::string &config_file, bool throw_error);
+
+    /// Get envname options if not yet passed. Runs on *all* subcommands.
+    void _process_env();
+
+    /// Process callbacks. Runs on *all* subcommands.
+    void _process_callbacks();
+
+    /// Run help flag processing if any are found.
+    ///
+    /// The flags allow recursive calls to remember if there was a help flag on a parent.
+    void _process_help_flags(bool trigger_help = false, bool trigger_all_help = false) const;
+
+    /// Verify required options and cross requirements. Subcommands too (only if selected).
+    void _process_requirements();
+
+    /// Process callbacks and such.
+    void _process();
+
+    /// Throw an error if anything is left over and should not be.
+    void _process_extras();
+
+    /// Throw an error if anything is left over and should not be.
+    /// Modifies the args to fill in the missing items before throwing.
+    void _process_extras(std::vector<std::string> &args);
+
+    /// Internal function to recursively increment the parsed counter on the current app as well unnamed subcommands
+    void increment_parsed();
+
+    /// Internal parse function
+    void _parse(std::vector<std::string> &args);
+
+    /// Internal parse function
+    void _parse(std::vector<std::string> &&args);
+
+    /// Internal function to parse a stream
+    void _parse_stream(std::istream &input);
+
+    /// Parse one config param, return false if not found in any subcommand, remove if it is
+    ///
+    /// If this has more than one dot.separated.name, go into the subcommand matching it
+    /// Returns true if it managed to find the option, if false you'll need to remove the arg manually.
+    void _parse_config(const std::vector<ConfigItem> &args);
+
+    /// Fill in a single config option
+    bool _parse_single_config(const ConfigItem &item, std::size_t level = 0);
+
+    /// Parse "one" argument (some may eat more than one), delegate to parent if fails, add to missing if missing
+    /// from main return false if the parse has failed and needs to return to parent
+    bool _parse_single(std::vector<std::string> &args, bool &positional_only);
+
+    /// Count the required remaining positional arguments
+    CLI11_NODISCARD std::size_t _count_remaining_positionals(bool required_only = false) const;
+
+    /// Count the required remaining positional arguments
+    CLI11_NODISCARD bool _has_remaining_positionals() const;
+
+    /// Parse a positional, go up the tree to check
+    /// @param haltOnSubcommand if set to true the operation will not process subcommands merely return false
+    /// Return true if the positional was used false otherwise
+    bool _parse_positional(std::vector<std::string> &args, bool haltOnSubcommand);
+
+    /// Locate a subcommand by name with two conditions, should disabled subcommands be ignored, and should used
+    /// subcommands be ignored
+    CLI11_NODISCARD App *
+    _find_subcommand(const std::string &subc_name, bool ignore_disabled, bool ignore_used) const noexcept;
+
+    /// Parse a subcommand, modify args and continue
+    ///
+    /// Unlike the others, this one will always allow fallthrough
+    /// return true if the subcommand was processed false otherwise
+    bool _parse_subcommand(std::vector<std::string> &args);
+
+    /// Parse a short (false) or long (true) argument, must be at the top of the list
+    /// if local_processing_only is set to true then fallthrough is disabled will return false if not found
+    /// return true if the argument was processed or false if nothing was done
+    bool _parse_arg(std::vector<std::string> &args, detail::Classifier current_type, bool local_processing_only);
+
+    /// Trigger the pre_parse callback if needed
+    void _trigger_pre_parse(std::size_t remaining_args);
+
+    /// Get the appropriate parent to fallthrough to which is the first one that has a name or the main app
+    App *_get_fallthrough_parent();
+
+    /// Helper function to run through all possible comparisons of subcommand names to check there is no overlap
+    CLI11_NODISCARD const std::string &_compare_subcommand_names(const App &subcom, const App &base) const;
+
+    /// Helper function to place extra values in the most appropriate position
+    void _move_to_missing(detail::Classifier val_type, const std::string &val);
+
+  public:
+    /// function that could be used by subclasses of App to shift options around into subcommands
+    void _move_option(Option *opt, App *app);
+};  // namespace CLI
+
+/// Extension of App to better manage groups of options
+class Option_group : public App {
+  public:
+    Option_group(std::string group_description, std::string group_name, App *parent)
+        : App(std::move(group_description), "", parent) {
+        group(group_name);
+        // option groups should have automatic fallthrough
+        if(group_name.empty() || group_name.front() == '+') {
+            // help will not be used by default in these contexts
+            set_help_flag("");
+            set_help_all_flag("");
+        }
+    }
+    using App::add_option;
+    /// Add an existing option to the Option_group
+    Option *add_option(Option *opt) {
+        if(get_parent() == nullptr) {
+            throw OptionNotFound("Unable to locate the specified option");
+        }
+        get_parent()->_move_option(opt, this);
+        return opt;
+    }
+    /// Add an existing option to the Option_group
+    void add_options(Option *opt) { add_option(opt); }
+    /// Add a bunch of options to the group
+    template <typename... Args> void add_options(Option *opt, Args... args) {
+        add_option(opt);
+        add_options(args...);
+    }
+    using App::add_subcommand;
+    /// Add an existing subcommand to be a member of an option_group
+    App *add_subcommand(App *subcom) {
+        App_p subc = subcom->get_parent()->get_subcommand_ptr(subcom);
+        subc->get_parent()->remove_subcommand(subcom);
+        add_subcommand(std::move(subc));
+        return subcom;
+    }
+};
+
+/// Helper function to enable one option group/subcommand when another is used
+CLI11_INLINE void TriggerOn(App *trigger_app, App *app_to_enable);
+
+/// Helper function to enable one option group/subcommand when another is used
+CLI11_INLINE void TriggerOn(App *trigger_app, std::vector<App *> apps_to_enable);
+
+/// Helper function to disable one option group/subcommand when another is used
+CLI11_INLINE void TriggerOff(App *trigger_app, App *app_to_enable);
+
+/// Helper function to disable one option group/subcommand when another is used
+CLI11_INLINE void TriggerOff(App *trigger_app, std::vector<App *> apps_to_enable);
+
+/// Helper function to mark an option as deprecated
+CLI11_INLINE void deprecate_option(Option *opt, const std::string &replacement = "");
+
+/// Helper function to mark an option as deprecated
+inline void deprecate_option(App *app, const std::string &option_name, const std::string &replacement = "") {
+    auto *opt = app->get_option(option_name);
+    deprecate_option(opt, replacement);
+}
+
+/// Helper function to mark an option as deprecated
+inline void deprecate_option(App &app, const std::string &option_name, const std::string &replacement = "") {
+    auto *opt = app.get_option(option_name);
+    deprecate_option(opt, replacement);
+}
+
+/// Helper function to mark an option as retired
+CLI11_INLINE void retire_option(App *app, Option *opt);
+
+/// Helper function to mark an option as retired
+CLI11_INLINE void retire_option(App &app, Option *opt);
+
+/// Helper function to mark an option as retired
+CLI11_INLINE void retire_option(App *app, const std::string &option_name);
+
+/// Helper function to mark an option as retired
+CLI11_INLINE void retire_option(App &app, const std::string &option_name);
+
+namespace detail {
+/// This class is simply to allow tests access to App's protected functions
+struct AppFriend {
+#ifdef CLI11_CPP14
+
+    /// Wrap _parse_short, perfectly forward arguments and return
+    template <typename... Args> static decltype(auto) parse_arg(App *app, Args &&...args) {
+        return app->_parse_arg(std::forward<Args>(args)...);
+    }
+
+    /// Wrap _parse_subcommand, perfectly forward arguments and return
+    template <typename... Args> static decltype(auto) parse_subcommand(App *app, Args &&...args) {
+        return app->_parse_subcommand(std::forward<Args>(args)...);
+    }
+#else
+    /// Wrap _parse_short, perfectly forward arguments and return
+    template <typename... Args>
+    static auto parse_arg(App *app, Args &&...args) ->
+        typename std::result_of<decltype (&App::_parse_arg)(App, Args...)>::type {
+        return app->_parse_arg(std::forward<Args>(args)...);
+    }
+
+    /// Wrap _parse_subcommand, perfectly forward arguments and return
+    template <typename... Args>
+    static auto parse_subcommand(App *app, Args &&...args) ->
+        typename std::result_of<decltype (&App::_parse_subcommand)(App, Args...)>::type {
+        return app->_parse_subcommand(std::forward<Args>(args)...);
+    }
+#endif
+    /// Wrap the fallthrough parent function to make sure that is working correctly
+    static App *get_fallthrough_parent(App *app) { return app->_get_fallthrough_parent(); }
+};
+}  // namespace detail
+
+
+
+
+CLI11_INLINE App::App(std::string app_description, std::string app_name, App *parent)
+    : name_(std::move(app_name)), description_(std::move(app_description)), parent_(parent) {
+    // Inherit if not from a nullptr
+    if(parent_ != nullptr) {
+        if(parent_->help_ptr_ != nullptr)
+            set_help_flag(parent_->help_ptr_->get_name(false, true), parent_->help_ptr_->get_description());
+        if(parent_->help_all_ptr_ != nullptr)
+            set_help_all_flag(parent_->help_all_ptr_->get_name(false, true), parent_->help_all_ptr_->get_description());
+
+        /// OptionDefaults
+        option_defaults_ = parent_->option_defaults_;
+
+        // INHERITABLE
+        failure_message_ = parent_->failure_message_;
+        allow_extras_ = parent_->allow_extras_;
+        allow_config_extras_ = parent_->allow_config_extras_;
+        prefix_command_ = parent_->prefix_command_;
+        immediate_callback_ = parent_->immediate_callback_;
+        ignore_case_ = parent_->ignore_case_;
+        ignore_underscore_ = parent_->ignore_underscore_;
+        fallthrough_ = parent_->fallthrough_;
+        validate_positionals_ = parent_->validate_positionals_;
+        validate_optional_arguments_ = parent_->validate_optional_arguments_;
+        configurable_ = parent_->configurable_;
+        allow_windows_style_options_ = parent_->allow_windows_style_options_;
+        group_ = parent_->group_;
+        usage_ = parent_->usage_;
+        footer_ = parent_->footer_;
+        formatter_ = parent_->formatter_;
+        config_formatter_ = parent_->config_formatter_;
+        require_subcommand_max_ = parent_->require_subcommand_max_;
+    }
+}
+
+CLI11_NODISCARD CLI11_INLINE char **App::ensure_utf8(char **argv) {
+#ifdef _WIN32
+    (void)argv;
+
+    normalized_argv_ = detail::compute_win32_argv();
+
+    if(!normalized_argv_view_.empty()) {
+        normalized_argv_view_.clear();
+    }
+
+    normalized_argv_view_.reserve(normalized_argv_.size());
+    for(auto &arg : normalized_argv_) {
+        // using const_cast is well-defined, string is known to not be const.
+        normalized_argv_view_.push_back(const_cast<char *>(arg.data()));
+    }
+
+    return normalized_argv_view_.data();
+#else
+    return argv;
+#endif
+}
+
+CLI11_INLINE App *App::name(std::string app_name) {
+
+    if(parent_ != nullptr) {
+        std::string oname = name_;
+        name_ = app_name;
+        const auto &res = _compare_subcommand_names(*this, *_get_fallthrough_parent());
+        if(!res.empty()) {
+            name_ = oname;
+            throw(OptionAlreadyAdded(app_name + " conflicts with existing subcommand names"));
+        }
+    } else {
+        name_ = app_name;
+    }
+    has_automatic_name_ = false;
+    return this;
+}
+
+CLI11_INLINE App *App::alias(std::string app_name) {
+    if(app_name.empty() || !detail::valid_alias_name_string(app_name)) {
+        throw IncorrectConstruction("Aliases may not be empty or contain newlines or null characters");
+    }
+    if(parent_ != nullptr) {
+        aliases_.push_back(app_name);
+        const auto &res = _compare_subcommand_names(*this, *_get_fallthrough_parent());
+        if(!res.empty()) {
+            aliases_.pop_back();
+            throw(OptionAlreadyAdded("alias already matches an existing subcommand: " + app_name));
+        }
+    } else {
+        aliases_.push_back(app_name);
+    }
+
+    return this;
+}
+
+CLI11_INLINE App *App::immediate_callback(bool immediate) {
+    immediate_callback_ = immediate;
+    if(immediate_callback_) {
+        if(final_callback_ && !(parse_complete_callback_)) {
+            std::swap(final_callback_, parse_complete_callback_);
+        }
+    } else if(!(final_callback_) && parse_complete_callback_) {
+        std::swap(final_callback_, parse_complete_callback_);
+    }
+    return this;
+}
+
+CLI11_INLINE App *App::ignore_case(bool value) {
+    if(value && !ignore_case_) {
+        ignore_case_ = true;
+        auto *p = (parent_ != nullptr) ? _get_fallthrough_parent() : this;
+        const auto &match = _compare_subcommand_names(*this, *p);
+        if(!match.empty()) {
+            ignore_case_ = false;  // we are throwing so need to be exception invariant
+            throw OptionAlreadyAdded("ignore case would cause subcommand name conflicts: " + match);
+        }
+    }
+    ignore_case_ = value;
+    return this;
+}
+
+CLI11_INLINE App *App::ignore_underscore(bool value) {
+    if(value && !ignore_underscore_) {
+        ignore_underscore_ = true;
+        auto *p = (parent_ != nullptr) ? _get_fallthrough_parent() : this;
+        const auto &match = _compare_subcommand_names(*this, *p);
+        if(!match.empty()) {
+            ignore_underscore_ = false;
+            throw OptionAlreadyAdded("ignore underscore would cause subcommand name conflicts: " + match);
+        }
+    }
+    ignore_underscore_ = value;
+    return this;
+}
+
+CLI11_INLINE Option *App::add_option(std::string option_name,
+                                     callback_t option_callback,
+                                     std::string option_description,
+                                     bool defaulted,
+                                     std::function<std::string()> func) {
+    Option myopt{option_name, option_description, option_callback, this, allow_non_standard_options_};
+
+    if(std::find_if(std::begin(options_), std::end(options_), [&myopt](const Option_p &v) { return *v == myopt; }) ==
+       std::end(options_)) {
+        if(myopt.lnames_.empty() && myopt.snames_.empty()) {
+            // if the option is positional only there is additional potential for ambiguities in config files and needs
+            // to be checked
+            std::string test_name = "--" + myopt.get_single_name();
+            if(test_name.size() == 3) {
+                test_name.erase(0, 1);
+            }
+
+            auto *op = get_option_no_throw(test_name);
+            if(op != nullptr && op->get_configurable()) {
+                throw(OptionAlreadyAdded("added option positional name matches existing option: " + test_name));
+            }
+        } else if(parent_ != nullptr) {
+            for(auto &ln : myopt.lnames_) {
+                auto *op = parent_->get_option_no_throw(ln);
+                if(op != nullptr && op->get_configurable()) {
+                    throw(OptionAlreadyAdded("added option matches existing positional option: " + ln));
+                }
+            }
+            for(auto &sn : myopt.snames_) {
+                auto *op = parent_->get_option_no_throw(sn);
+                if(op != nullptr && op->get_configurable()) {
+                    throw(OptionAlreadyAdded("added option matches existing positional option: " + sn));
+                }
+            }
+        }
+        if(allow_non_standard_options_ && !myopt.snames_.empty()) {
+            for(auto &sname : myopt.snames_) {
+                if(sname.length() > 1) {
+                    std::string test_name;
+                    test_name.push_back('-');
+                    test_name.push_back(sname.front());
+                    auto *op = get_option_no_throw(test_name);
+                    if(op != nullptr) {
+                        throw(OptionAlreadyAdded("added option interferes with existing short option: " + sname));
+                    }
+                }
+            }
+            for(auto &opt : options_) {
+                for(const auto &osn : opt->snames_) {
+                    if(osn.size() > 1) {
+                        std::string test_name;
+                        test_name.push_back(osn.front());
+                        if(myopt.check_sname(test_name)) {
+                            throw(OptionAlreadyAdded("added option interferes with existing non standard option: " +
+                                                     osn));
+                        }
+                    }
+                }
+            }
+        }
+        options_.emplace_back();
+        Option_p &option = options_.back();
+        option.reset(new Option(option_name, option_description, option_callback, this, allow_non_standard_options_));
+
+        // Set the default string capture function
+        option->default_function(func);
+
+        // For compatibility with CLI11 1.7 and before, capture the default string here
+        if(defaulted)
+            option->capture_default_str();
+
+        // Transfer defaults to the new option
+        option_defaults_.copy_to(option.get());
+
+        // Don't bother to capture if we already did
+        if(!defaulted && option->get_always_capture_default())
+            option->capture_default_str();
+
+        return option.get();
+    }
+    // we know something matches now find what it is so we can produce more error information
+    for(auto &opt : options_) {
+        const auto &matchname = opt->matching_name(myopt);
+        if(!matchname.empty()) {
+            throw(OptionAlreadyAdded("added option matched existing option name: " + matchname));
+        }
+    }
+    // this line should not be reached the above loop should trigger the throw
+    throw(OptionAlreadyAdded("added option matched existing option name"));  // LCOV_EXCL_LINE
+}
+
+CLI11_INLINE Option *App::set_help_flag(std::string flag_name, const std::string &help_description) {
+    // take flag_description by const reference otherwise add_flag tries to assign to help_description
+    if(help_ptr_ != nullptr) {
+        remove_option(help_ptr_);
+        help_ptr_ = nullptr;
+    }
+
+    // Empty name will simply remove the help flag
+    if(!flag_name.empty()) {
+        help_ptr_ = add_flag(flag_name, help_description);
+        help_ptr_->configurable(false);
+    }
+
+    return help_ptr_;
+}
+
+CLI11_INLINE Option *App::set_help_all_flag(std::string help_name, const std::string &help_description) {
+    // take flag_description by const reference otherwise add_flag tries to assign to flag_description
+    if(help_all_ptr_ != nullptr) {
+        remove_option(help_all_ptr_);
+        help_all_ptr_ = nullptr;
+    }
+
+    // Empty name will simply remove the help all flag
+    if(!help_name.empty()) {
+        help_all_ptr_ = add_flag(help_name, help_description);
+        help_all_ptr_->configurable(false);
+    }
+
+    return help_all_ptr_;
+}
+
+CLI11_INLINE Option *
+App::set_version_flag(std::string flag_name, const std::string &versionString, const std::string &version_help) {
+    // take flag_description by const reference otherwise add_flag tries to assign to version_description
+    if(version_ptr_ != nullptr) {
+        remove_option(version_ptr_);
+        version_ptr_ = nullptr;
+    }
+
+    // Empty name will simply remove the version flag
+    if(!flag_name.empty()) {
+        version_ptr_ = add_flag_callback(
+            flag_name, [versionString]() { throw(CLI::CallForVersion(versionString, 0)); }, version_help);
+        version_ptr_->configurable(false);
+    }
+
+    return version_ptr_;
+}
+
+CLI11_INLINE Option *
+App::set_version_flag(std::string flag_name, std::function<std::string()> vfunc, const std::string &version_help) {
+    if(version_ptr_ != nullptr) {
+        remove_option(version_ptr_);
+        version_ptr_ = nullptr;
+    }
+
+    // Empty name will simply remove the version flag
+    if(!flag_name.empty()) {
+        version_ptr_ =
+            add_flag_callback(flag_name, [vfunc]() { throw(CLI::CallForVersion(vfunc(), 0)); }, version_help);
+        version_ptr_->configurable(false);
+    }
+
+    return version_ptr_;
+}
+
+CLI11_INLINE Option *App::_add_flag_internal(std::string flag_name, CLI::callback_t fun, std::string flag_description) {
+    Option *opt = nullptr;
+    if(detail::has_default_flag_values(flag_name)) {
+        // check for default values and if it has them
+        auto flag_defaults = detail::get_default_flag_values(flag_name);
+        detail::remove_default_flag_values(flag_name);
+        opt = add_option(std::move(flag_name), std::move(fun), std::move(flag_description), false);
+        for(const auto &fname : flag_defaults)
+            opt->fnames_.push_back(fname.first);
+        opt->default_flag_values_ = std::move(flag_defaults);
+    } else {
+        opt = add_option(std::move(flag_name), std::move(fun), std::move(flag_description), false);
+    }
+    // flags cannot have positional values
+    if(opt->get_positional()) {
+        auto pos_name = opt->get_name(true);
+        remove_option(opt);
+        throw IncorrectConstruction::PositionalFlag(pos_name);
+    }
+    opt->multi_option_policy(MultiOptionPolicy::TakeLast);
+    opt->expected(0);
+    opt->required(false);
+    return opt;
+}
+
+CLI11_INLINE Option *App::add_flag_callback(std::string flag_name,
+                                            std::function<void(void)> function,  ///< A function to call, void(void)
+                                            std::string flag_description) {
+
+    CLI::callback_t fun = [function](const CLI::results_t &res) {
+        using CLI::detail::lexical_cast;
+        bool trigger{false};
+        auto result = lexical_cast(res[0], trigger);
+        if(result && trigger) {
+            function();
+        }
+        return result;
+    };
+    return _add_flag_internal(flag_name, std::move(fun), std::move(flag_description));
+}
+
+CLI11_INLINE Option *
+App::add_flag_function(std::string flag_name,
+                       std::function<void(std::int64_t)> function,  ///< A function to call, void(int)
+                       std::string flag_description) {
+
+    CLI::callback_t fun = [function](const CLI::results_t &res) {
+        using CLI::detail::lexical_cast;
+        std::int64_t flag_count{0};
+        lexical_cast(res[0], flag_count);
+        function(flag_count);
+        return true;
+    };
+    return _add_flag_internal(flag_name, std::move(fun), std::move(flag_description))
+        ->multi_option_policy(MultiOptionPolicy::Sum);
+}
+
+CLI11_INLINE Option *App::set_config(std::string option_name,
+                                     std::string default_filename,
+                                     const std::string &help_message,
+                                     bool config_required) {
+
+    // Remove existing config if present
+    if(config_ptr_ != nullptr) {
+        remove_option(config_ptr_);
+        config_ptr_ = nullptr;  // need to remove the config_ptr completely
+    }
+
+    // Only add config if option passed
+    if(!option_name.empty()) {
+        config_ptr_ = add_option(option_name, help_message);
+        if(config_required) {
+            config_ptr_->required();
+        }
+        if(!default_filename.empty()) {
+            config_ptr_->default_str(std::move(default_filename));
+            config_ptr_->force_callback_ = true;
+        }
+        config_ptr_->configurable(false);
+        // set the option to take the last value and reverse given by default
+        config_ptr_->multi_option_policy(MultiOptionPolicy::Reverse);
+    }
+
+    return config_ptr_;
+}
+
+CLI11_INLINE bool App::remove_option(Option *opt) {
+    // Make sure no links exist
+    for(Option_p &op : options_) {
+        op->remove_needs(opt);
+        op->remove_excludes(opt);
+    }
+
+    if(help_ptr_ == opt)
+        help_ptr_ = nullptr;
+    if(help_all_ptr_ == opt)
+        help_all_ptr_ = nullptr;
+
+    auto iterator =
+        std::find_if(std::begin(options_), std::end(options_), [opt](const Option_p &v) { return v.get() == opt; });
+    if(iterator != std::end(options_)) {
+        options_.erase(iterator);
+        return true;
+    }
+    return false;
+}
+
+CLI11_INLINE App *App::add_subcommand(std::string subcommand_name, std::string subcommand_description) {
+    if(!subcommand_name.empty() && !detail::valid_name_string(subcommand_name)) {
+        if(!detail::valid_first_char(subcommand_name[0])) {
+            throw IncorrectConstruction(
+                "Subcommand name starts with invalid character, '!' and '-' and control characters");
+        }
+        for(auto c : subcommand_name) {
+            if(!detail::valid_later_char(c)) {
+                throw IncorrectConstruction(std::string("Subcommand name contains invalid character ('") + c +
+                                            "'), all characters are allowed except"
+                                            "'=',':','{','}', ' ', and control characters");
+            }
+        }
+    }
+    CLI::App_p subcom = std::shared_ptr<App>(new App(std::move(subcommand_description), subcommand_name, this));
+    return add_subcommand(std::move(subcom));
+}
+
+CLI11_INLINE App *App::add_subcommand(CLI::App_p subcom) {
+    if(!subcom)
+        throw IncorrectConstruction("passed App is not valid");
+    auto *ckapp = (name_.empty() && parent_ != nullptr) ? _get_fallthrough_parent() : this;
+    const auto &mstrg = _compare_subcommand_names(*subcom, *ckapp);
+    if(!mstrg.empty()) {
+        throw(OptionAlreadyAdded("subcommand name or alias matches existing subcommand: " + mstrg));
+    }
+    subcom->parent_ = this;
+    subcommands_.push_back(std::move(subcom));
+    return subcommands_.back().get();
+}
+
+CLI11_INLINE bool App::remove_subcommand(App *subcom) {
+    // Make sure no links exist
+    for(App_p &sub : subcommands_) {
+        sub->remove_excludes(subcom);
+        sub->remove_needs(subcom);
+    }
+
+    auto iterator = std::find_if(
+        std::begin(subcommands_), std::end(subcommands_), [subcom](const App_p &v) { return v.get() == subcom; });
+    if(iterator != std::end(subcommands_)) {
+        subcommands_.erase(iterator);
+        return true;
+    }
+    return false;
+}
+
+CLI11_INLINE App *App::get_subcommand(const App *subcom) const {
+    if(subcom == nullptr)
+        throw OptionNotFound("nullptr passed");
+    for(const App_p &subcomptr : subcommands_)
+        if(subcomptr.get() == subcom)
+            return subcomptr.get();
+    throw OptionNotFound(subcom->get_name());
+}
+
+CLI11_NODISCARD CLI11_INLINE App *App::get_subcommand(std::string subcom) const {
+    auto *subc = _find_subcommand(subcom, false, false);
+    if(subc == nullptr)
+        throw OptionNotFound(subcom);
+    return subc;
+}
+
+CLI11_NODISCARD CLI11_INLINE App *App::get_subcommand_no_throw(std::string subcom) const noexcept {
+    return _find_subcommand(subcom, false, false);
+}
+
+CLI11_NODISCARD CLI11_INLINE App *App::get_subcommand(int index) const {
+    if(index >= 0) {
+        auto uindex = static_cast<unsigned>(index);
+        if(uindex < subcommands_.size())
+            return subcommands_[uindex].get();
+    }
+    throw OptionNotFound(std::to_string(index));
+}
+
+CLI11_INLINE CLI::App_p App::get_subcommand_ptr(App *subcom) const {
+    if(subcom == nullptr)
+        throw OptionNotFound("nullptr passed");
+    for(const App_p &subcomptr : subcommands_)
+        if(subcomptr.get() == subcom)
+            return subcomptr;
+    throw OptionNotFound(subcom->get_name());
+}
+
+CLI11_NODISCARD CLI11_INLINE CLI::App_p App::get_subcommand_ptr(std::string subcom) const {
+    for(const App_p &subcomptr : subcommands_)
+        if(subcomptr->check_name(subcom))
+            return subcomptr;
+    throw OptionNotFound(subcom);
+}
+
+CLI11_NODISCARD CLI11_INLINE CLI::App_p App::get_subcommand_ptr(int index) const {
+    if(index >= 0) {
+        auto uindex = static_cast<unsigned>(index);
+        if(uindex < subcommands_.size())
+            return subcommands_[uindex];
+    }
+    throw OptionNotFound(std::to_string(index));
+}
+
+CLI11_NODISCARD CLI11_INLINE CLI::App *App::get_option_group(std::string group_name) const {
+    for(const App_p &app : subcommands_) {
+        if(app->name_.empty() && app->group_ == group_name) {
+            return app.get();
+        }
+    }
+    throw OptionNotFound(group_name);
+}
+
+CLI11_NODISCARD CLI11_INLINE std::size_t App::count_all() const {
+    std::size_t cnt{0};
+    for(const auto &opt : options_) {
+        cnt += opt->count();
+    }
+    for(const auto &sub : subcommands_) {
+        cnt += sub->count_all();
+    }
+    if(!get_name().empty()) {  // for named subcommands add the number of times the subcommand was called
+        cnt += parsed_;
+    }
+    return cnt;
+}
+
+CLI11_INLINE void App::clear() {
+
+    parsed_ = 0;
+    pre_parse_called_ = false;
+
+    missing_.clear();
+    parsed_subcommands_.clear();
+    for(const Option_p &opt : options_) {
+        opt->clear();
+    }
+    for(const App_p &subc : subcommands_) {
+        subc->clear();
+    }
+}
+
+CLI11_INLINE void App::parse(int argc, const char *const *argv) { parse_char_t(argc, argv); }
+CLI11_INLINE void App::parse(int argc, const wchar_t *const *argv) { parse_char_t(argc, argv); }
+
+namespace detail {
+
+// Do nothing or perform narrowing
+CLI11_INLINE const char *maybe_narrow(const char *str) { return str; }
+CLI11_INLINE std::string maybe_narrow(const wchar_t *str) { return narrow(str); }
+
+}  // namespace detail
+
+template <class CharT> CLI11_INLINE void App::parse_char_t(int argc, const CharT *const *argv) {
+    // If the name is not set, read from command line
+    if(name_.empty() || has_automatic_name_) {
+        has_automatic_name_ = true;
+        name_ = detail::maybe_narrow(argv[0]);
+    }
+
+    std::vector<std::string> args;
+    args.reserve(static_cast<std::size_t>(argc) - 1U);
+    for(auto i = static_cast<std::size_t>(argc) - 1U; i > 0U; --i)
+        args.emplace_back(detail::maybe_narrow(argv[i]));
+
+    parse(std::move(args));
+}
+
+CLI11_INLINE void App::parse(std::string commandline, bool program_name_included) {
+
+    if(program_name_included) {
+        auto nstr = detail::split_program_name(commandline);
+        if((name_.empty()) || (has_automatic_name_)) {
+            has_automatic_name_ = true;
+            name_ = nstr.first;
+        }
+        commandline = std::move(nstr.second);
+    } else {
+        detail::trim(commandline);
+    }
+    // the next section of code is to deal with quoted arguments after an '=' or ':' for windows like operations
+    if(!commandline.empty()) {
+        commandline = detail::find_and_modify(commandline, "=", detail::escape_detect);
+        if(allow_windows_style_options_)
+            commandline = detail::find_and_modify(commandline, ":", detail::escape_detect);
+    }
+
+    auto args = detail::split_up(std::move(commandline));
+    // remove all empty strings
+    args.erase(std::remove(args.begin(), args.end(), std::string{}), args.end());
+    try {
+        detail::remove_quotes(args);
+    } catch(const std::invalid_argument &arg) {
+        throw CLI::ParseError(arg.what(), CLI::ExitCodes::InvalidError);
+    }
+    std::reverse(args.begin(), args.end());
+    parse(std::move(args));
+}
+
+CLI11_INLINE void App::parse(std::wstring commandline, bool program_name_included) {
+    parse(narrow(commandline), program_name_included);
+}
+
+CLI11_INLINE void App::parse(std::vector<std::string> &args) {
+    // Clear if parsed
+    if(parsed_ > 0)
+        clear();
+
+    // parsed_ is incremented in commands/subcommands,
+    // but placed here to make sure this is cleared when
+    // running parse after an error is thrown, even by _validate or _configure.
+    parsed_ = 1;
+    _validate();
+    _configure();
+    // set the parent as nullptr as this object should be the top now
+    parent_ = nullptr;
+    parsed_ = 0;
+
+    _parse(args);
+    run_callback();
+}
+
+CLI11_INLINE void App::parse(std::vector<std::string> &&args) {
+    // Clear if parsed
+    if(parsed_ > 0)
+        clear();
+
+    // parsed_ is incremented in commands/subcommands,
+    // but placed here to make sure this is cleared when
+    // running parse after an error is thrown, even by _validate or _configure.
+    parsed_ = 1;
+    _validate();
+    _configure();
+    // set the parent as nullptr as this object should be the top now
+    parent_ = nullptr;
+    parsed_ = 0;
+
+    _parse(std::move(args));
+    run_callback();
+}
+
+CLI11_INLINE void App::parse_from_stream(std::istream &input) {
+    if(parsed_ == 0) {
+        _validate();
+        _configure();
+        // set the parent as nullptr as this object should be the top now
+    }
+
+    _parse_stream(input);
+    run_callback();
+}
+
+CLI11_INLINE int App::exit(const Error &e, std::ostream &out, std::ostream &err) const {
+
+    /// Avoid printing anything if this is a CLI::RuntimeError
+    if(e.get_name() == "RuntimeError")
+        return e.get_exit_code();
+
+    if(e.get_name() == "CallForHelp") {
+        out << help();
+        return e.get_exit_code();
+    }
+
+    if(e.get_name() == "CallForAllHelp") {
+        out << help("", AppFormatMode::All);
+        return e.get_exit_code();
+    }
+
+    if(e.get_name() == "CallForVersion") {
+        out << e.what() << '\n';
+        return e.get_exit_code();
+    }
+
+    if(e.get_exit_code() != static_cast<int>(ExitCodes::Success)) {
+        if(failure_message_)
+            err << failure_message_(this, e) << std::flush;
+    }
+
+    return e.get_exit_code();
+}
+
+CLI11_INLINE std::vector<const App *> App::get_subcommands(const std::function<bool(const App *)> &filter) const {
+    std::vector<const App *> subcomms(subcommands_.size());
+    std::transform(
+        std::begin(subcommands_), std::end(subcommands_), std::begin(subcomms), [](const App_p &v) { return v.get(); });
+
+    if(filter) {
+        subcomms.erase(std::remove_if(std::begin(subcomms),
+                                      std::end(subcomms),
+                                      [&filter](const App *app) { return !filter(app); }),
+                       std::end(subcomms));
+    }
+
+    return subcomms;
+}
+
+CLI11_INLINE std::vector<App *> App::get_subcommands(const std::function<bool(App *)> &filter) {
+    std::vector<App *> subcomms(subcommands_.size());
+    std::transform(
+        std::begin(subcommands_), std::end(subcommands_), std::begin(subcomms), [](const App_p &v) { return v.get(); });
+
+    if(filter) {
+        subcomms.erase(
+            std::remove_if(std::begin(subcomms), std::end(subcomms), [&filter](App *app) { return !filter(app); }),
+            std::end(subcomms));
+    }
+
+    return subcomms;
+}
+
+CLI11_INLINE bool App::remove_excludes(Option *opt) {
+    auto iterator = std::find(std::begin(exclude_options_), std::end(exclude_options_), opt);
+    if(iterator == std::end(exclude_options_)) {
+        return false;
+    }
+    exclude_options_.erase(iterator);
+    return true;
+}
+
+CLI11_INLINE bool App::remove_excludes(App *app) {
+    auto iterator = std::find(std::begin(exclude_subcommands_), std::end(exclude_subcommands_), app);
+    if(iterator == std::end(exclude_subcommands_)) {
+        return false;
+    }
+    auto *other_app = *iterator;
+    exclude_subcommands_.erase(iterator);
+    other_app->remove_excludes(this);
+    return true;
+}
+
+CLI11_INLINE bool App::remove_needs(Option *opt) {
+    auto iterator = std::find(std::begin(need_options_), std::end(need_options_), opt);
+    if(iterator == std::end(need_options_)) {
+        return false;
+    }
+    need_options_.erase(iterator);
+    return true;
+}
+
+CLI11_INLINE bool App::remove_needs(App *app) {
+    auto iterator = std::find(std::begin(need_subcommands_), std::end(need_subcommands_), app);
+    if(iterator == std::end(need_subcommands_)) {
+        return false;
+    }
+    need_subcommands_.erase(iterator);
+    return true;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::string App::help(std::string prev, AppFormatMode mode) const {
+    if(prev.empty())
+        prev = get_name();
+    else
+        prev += " " + get_name();
+
+    // Delegate to subcommand if needed
+    auto selected_subcommands = get_subcommands();
+    if(!selected_subcommands.empty()) {
+        return selected_subcommands.back()->help(prev, mode);
+    }
+    return formatter_->make_help(this, prev, mode);
+}
+
+CLI11_NODISCARD CLI11_INLINE std::string App::version() const {
+    std::string val;
+    if(version_ptr_ != nullptr) {
+        // copy the results for reuse later
+        results_t rv = version_ptr_->results();
+        version_ptr_->clear();
+        version_ptr_->add_result("true");
+        try {
+            version_ptr_->run_callback();
+        } catch(const CLI::CallForVersion &cfv) {
+            val = cfv.what();
+        }
+        version_ptr_->clear();
+        version_ptr_->add_result(rv);
+    }
+    return val;
+}
+
+CLI11_INLINE std::vector<const Option *> App::get_options(const std::function<bool(const Option *)> filter) const {
+    std::vector<const Option *> options(options_.size());
+    std::transform(
+        std::begin(options_), std::end(options_), std::begin(options), [](const Option_p &val) { return val.get(); });
+
+    if(filter) {
+        options.erase(std::remove_if(std::begin(options),
+                                     std::end(options),
+                                     [&filter](const Option *opt) { return !filter(opt); }),
+                      std::end(options));
+    }
+    for(const auto &subcp : subcommands_) {
+        // also check down into nameless subcommands
+        const App *subc = subcp.get();
+        if(subc->get_name().empty() && !subc->get_group().empty() && subc->get_group().front() == '+') {
+            std::vector<const Option *> subcopts = subc->get_options(filter);
+            options.insert(options.end(), subcopts.begin(), subcopts.end());
+        }
+    }
+    return options;
+}
+
+CLI11_INLINE std::vector<Option *> App::get_options(const std::function<bool(Option *)> filter) {
+    std::vector<Option *> options(options_.size());
+    std::transform(
+        std::begin(options_), std::end(options_), std::begin(options), [](const Option_p &val) { return val.get(); });
+
+    if(filter) {
+        options.erase(
+            std::remove_if(std::begin(options), std::end(options), [&filter](Option *opt) { return !filter(opt); }),
+            std::end(options));
+    }
+    for(auto &subc : subcommands_) {
+        // also check down into nameless subcommands
+        if(subc->get_name().empty() && !subc->get_group().empty() && subc->get_group().front() == '+') {
+            auto subcopts = subc->get_options(filter);
+            options.insert(options.end(), subcopts.begin(), subcopts.end());
+        }
+    }
+    return options;
+}
+
+CLI11_NODISCARD CLI11_INLINE Option *App::get_option_no_throw(std::string option_name) noexcept {
+    for(Option_p &opt : options_) {
+        if(opt->check_name(option_name)) {
+            return opt.get();
+        }
+    }
+    for(auto &subc : subcommands_) {
+        // also check down into nameless subcommands
+        if(subc->get_name().empty()) {
+            auto *opt = subc->get_option_no_throw(option_name);
+            if(opt != nullptr) {
+                return opt;
+            }
+        }
+    }
+    return nullptr;
+}
+
+CLI11_NODISCARD CLI11_INLINE const Option *App::get_option_no_throw(std::string option_name) const noexcept {
+    for(const Option_p &opt : options_) {
+        if(opt->check_name(option_name)) {
+            return opt.get();
+        }
+    }
+    for(const auto &subc : subcommands_) {
+        // also check down into nameless subcommands
+        if(subc->get_name().empty()) {
+            auto *opt = subc->get_option_no_throw(option_name);
+            if(opt != nullptr) {
+                return opt;
+            }
+        }
+    }
+    return nullptr;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::string App::get_display_name(bool with_aliases) const {
+    if(name_.empty()) {
+        return std::string("[Option Group: ") + get_group() + "]";
+    }
+    if(aliases_.empty() || !with_aliases) {
+        return name_;
+    }
+    std::string dispname = name_;
+    for(const auto &lalias : aliases_) {
+        dispname.push_back(',');
+        dispname.push_back(' ');
+        dispname.append(lalias);
+    }
+    return dispname;
+}
+
+CLI11_NODISCARD CLI11_INLINE bool App::check_name(std::string name_to_check) const {
+    std::string local_name = name_;
+    if(ignore_underscore_) {
+        local_name = detail::remove_underscore(name_);
+        name_to_check = detail::remove_underscore(name_to_check);
+    }
+    if(ignore_case_) {
+        local_name = detail::to_lower(name_);
+        name_to_check = detail::to_lower(name_to_check);
+    }
+
+    if(local_name == name_to_check) {
+        return true;
+    }
+    for(std::string les : aliases_) {  // NOLINT(performance-for-range-copy)
+        if(ignore_underscore_) {
+            les = detail::remove_underscore(les);
+        }
+        if(ignore_case_) {
+            les = detail::to_lower(les);
+        }
+        if(les == name_to_check) {
+            return true;
+        }
+    }
+    return false;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::vector<std::string> App::get_groups() const {
+    std::vector<std::string> groups;
+
+    for(const Option_p &opt : options_) {
+        // Add group if it is not already in there
+        if(std::find(groups.begin(), groups.end(), opt->get_group()) == groups.end()) {
+            groups.push_back(opt->get_group());
+        }
+    }
+
+    return groups;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::vector<std::string> App::remaining(bool recurse) const {
+    std::vector<std::string> miss_list;
+    for(const std::pair<detail::Classifier, std::string> &miss : missing_) {
+        miss_list.push_back(std::get<1>(miss));
+    }
+    // Get from a subcommand that may allow extras
+    if(recurse) {
+        if(!allow_extras_) {
+            for(const auto &sub : subcommands_) {
+                if(sub->name_.empty() && !sub->missing_.empty()) {
+                    for(const std::pair<detail::Classifier, std::string> &miss : sub->missing_) {
+                        miss_list.push_back(std::get<1>(miss));
+                    }
+                }
+            }
+        }
+        // Recurse into subcommands
+
+        for(const App *sub : parsed_subcommands_) {
+            std::vector<std::string> output = sub->remaining(recurse);
+            std::copy(std::begin(output), std::end(output), std::back_inserter(miss_list));
+        }
+    }
+    return miss_list;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::vector<std::string> App::remaining_for_passthrough(bool recurse) const {
+    std::vector<std::string> miss_list = remaining(recurse);
+    std::reverse(std::begin(miss_list), std::end(miss_list));
+    return miss_list;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::size_t App::remaining_size(bool recurse) const {
+    auto remaining_options = static_cast<std::size_t>(std::count_if(
+        std::begin(missing_), std::end(missing_), [](const std::pair<detail::Classifier, std::string> &val) {
+            return val.first != detail::Classifier::POSITIONAL_MARK;
+        }));
+
+    if(recurse) {
+        for(const App_p &sub : subcommands_) {
+            remaining_options += sub->remaining_size(recurse);
+        }
+    }
+    return remaining_options;
+}
+
+CLI11_INLINE void App::_validate() const {
+    // count the number of positional only args
+    auto pcount = std::count_if(std::begin(options_), std::end(options_), [](const Option_p &opt) {
+        return opt->get_items_expected_max() >= detail::expected_max_vector_size && !opt->nonpositional();
+    });
+    if(pcount > 1) {
+        auto pcount_req = std::count_if(std::begin(options_), std::end(options_), [](const Option_p &opt) {
+            return opt->get_items_expected_max() >= detail::expected_max_vector_size && !opt->nonpositional() &&
+                   opt->get_required();
+        });
+        if(pcount - pcount_req > 1) {
+            throw InvalidError(name_);
+        }
+    }
+
+    std::size_t nameless_subs{0};
+    for(const App_p &app : subcommands_) {
+        app->_validate();
+        if(app->get_name().empty())
+            ++nameless_subs;
+    }
+
+    if(require_option_min_ > 0) {
+        if(require_option_max_ > 0) {
+            if(require_option_max_ < require_option_min_) {
+                throw(InvalidError("Required min options greater than required max options", ExitCodes::InvalidError));
+            }
+        }
+        if(require_option_min_ > (options_.size() + nameless_subs)) {
+            throw(
+                InvalidError("Required min options greater than number of available options", ExitCodes::InvalidError));
+        }
+    }
+}
+
+CLI11_INLINE void App::_configure() {
+    if(default_startup == startup_mode::enabled) {
+        disabled_ = false;
+    } else if(default_startup == startup_mode::disabled) {
+        disabled_ = true;
+    }
+    for(const App_p &app : subcommands_) {
+        if(app->has_automatic_name_) {
+            app->name_.clear();
+        }
+        if(app->name_.empty()) {
+            app->fallthrough_ = false;  // make sure fallthrough_ is false to prevent infinite loop
+            app->prefix_command_ = false;
+        }
+        // make sure the parent is set to be this object in preparation for parse
+        app->parent_ = this;
+        app->_configure();
+    }
+}
+
+CLI11_INLINE void App::run_callback(bool final_mode, bool suppress_final_callback) {
+    pre_callback();
+    // in the main app if immediate_callback_ is set it runs the main callback before the used subcommands
+    if(!final_mode && parse_complete_callback_) {
+        parse_complete_callback_();
+    }
+    // run the callbacks for the received subcommands
+    for(App *subc : get_subcommands()) {
+        if(subc->parent_ == this) {
+            subc->run_callback(true, suppress_final_callback);
+        }
+    }
+    // now run callbacks for option_groups
+    for(auto &subc : subcommands_) {
+        if(subc->name_.empty() && subc->count_all() > 0) {
+            subc->run_callback(true, suppress_final_callback);
+        }
+    }
+
+    // finally run the main callback
+    if(final_callback_ && (parsed_ > 0) && (!suppress_final_callback)) {
+        if(!name_.empty() || count_all() > 0 || parent_ == nullptr) {
+            final_callback_();
+        }
+    }
+}
+
+CLI11_NODISCARD CLI11_INLINE bool App::_valid_subcommand(const std::string &current, bool ignore_used) const {
+    // Don't match if max has been reached - but still check parents
+    if(require_subcommand_max_ != 0 && parsed_subcommands_.size() >= require_subcommand_max_ &&
+       subcommand_fallthrough_) {
+        return parent_ != nullptr && parent_->_valid_subcommand(current, ignore_used);
+    }
+    auto *com = _find_subcommand(current, true, ignore_used);
+    if(com != nullptr) {
+        return true;
+    }
+    // Check parent if exists, else return false
+    if(subcommand_fallthrough_) {
+        return parent_ != nullptr && parent_->_valid_subcommand(current, ignore_used);
+    }
+    return false;
+}
+
+CLI11_NODISCARD CLI11_INLINE detail::Classifier App::_recognize(const std::string &current,
+                                                                bool ignore_used_subcommands) const {
+    std::string dummy1, dummy2;
+
+    if(current == "--")
+        return detail::Classifier::POSITIONAL_MARK;
+    if(_valid_subcommand(current, ignore_used_subcommands))
+        return detail::Classifier::SUBCOMMAND;
+    if(detail::split_long(current, dummy1, dummy2))
+        return detail::Classifier::LONG;
+    if(detail::split_short(current, dummy1, dummy2)) {
+        if(dummy1[0] >= '0' && dummy1[0] <= '9') {
+            if(get_option_no_throw(std::string{'-', dummy1[0]}) == nullptr) {
+                return detail::Classifier::NONE;
+            }
+        }
+        return detail::Classifier::SHORT;
+    }
+    if((allow_windows_style_options_) && (detail::split_windows_style(current, dummy1, dummy2)))
+        return detail::Classifier::WINDOWS_STYLE;
+    if((current == "++") && !name_.empty() && parent_ != nullptr)
+        return detail::Classifier::SUBCOMMAND_TERMINATOR;
+    auto dotloc = current.find_first_of('.');
+    if(dotloc != std::string::npos) {
+        auto *cm = _find_subcommand(current.substr(0, dotloc), true, ignore_used_subcommands);
+        if(cm != nullptr) {
+            auto res = cm->_recognize(current.substr(dotloc + 1), ignore_used_subcommands);
+            if(res == detail::Classifier::SUBCOMMAND) {
+                return res;
+            }
+        }
+    }
+    return detail::Classifier::NONE;
+}
+
+CLI11_INLINE bool App::_process_config_file(const std::string &config_file, bool throw_error) {
+    auto path_result = detail::check_path(config_file.c_str());
+    if(path_result == detail::path_type::file) {
+        try {
+            std::vector<ConfigItem> values = config_formatter_->from_file(config_file);
+            _parse_config(values);
+            return true;
+        } catch(const FileError &) {
+            if(throw_error) {
+                throw;
+            }
+            return false;
+        }
+    } else if(throw_error) {
+        throw FileError::Missing(config_file);
+    } else {
+        return false;
+    }
+}
+
+CLI11_INLINE void App::_process_config_file() {
+    if(config_ptr_ != nullptr) {
+        bool config_required = config_ptr_->get_required();
+        auto file_given = config_ptr_->count() > 0;
+        if(!(file_given || config_ptr_->envname_.empty())) {
+            std::string ename_string = detail::get_environment_value(config_ptr_->envname_);
+            if(!ename_string.empty()) {
+                config_ptr_->add_result(ename_string);
+            }
+        }
+        config_ptr_->run_callback();
+
+        auto config_files = config_ptr_->as<std::vector<std::string>>();
+        bool files_used{file_given};
+        if(config_files.empty() || config_files.front().empty()) {
+            if(config_required) {
+                throw FileError("config file is required but none was given");
+            }
+            return;
+        }
+        for(const auto &config_file : config_files) {
+            if(_process_config_file(config_file, config_required || file_given)) {
+                files_used = true;
+            }
+        }
+        if(!files_used) {
+            // this is done so the count shows as 0 if no callbacks were processed
+            config_ptr_->clear();
+            bool force = config_ptr_->force_callback_;
+            config_ptr_->force_callback_ = false;
+            config_ptr_->run_callback();
+            config_ptr_->force_callback_ = force;
+        }
+    }
+}
+
+CLI11_INLINE void App::_process_env() {
+    for(const Option_p &opt : options_) {
+        if(opt->count() == 0 && !opt->envname_.empty()) {
+            std::string ename_string = detail::get_environment_value(opt->envname_);
+            if(!ename_string.empty()) {
+                std::string result = ename_string;
+                result = opt->_validate(result, 0);
+                if(result.empty()) {
+                    opt->add_result(ename_string);
+                }
+            }
+        }
+    }
+
+    for(App_p &sub : subcommands_) {
+        if(sub->get_name().empty() || (sub->count_all() > 0 && !sub->parse_complete_callback_)) {
+            // only process environment variables if the callback has actually been triggered already
+            sub->_process_env();
+        }
+    }
+}
+
+CLI11_INLINE void App::_process_callbacks() {
+
+    for(App_p &sub : subcommands_) {
+        // process the priority option_groups first
+        if(sub->get_name().empty() && sub->parse_complete_callback_) {
+            if(sub->count_all() > 0) {
+                sub->_process_callbacks();
+                sub->run_callback();
+            }
+        }
+    }
+
+    for(const Option_p &opt : options_) {
+        if((*opt) && !opt->get_callback_run()) {
+            opt->run_callback();
+        }
+    }
+    for(App_p &sub : subcommands_) {
+        if(!sub->parse_complete_callback_) {
+            sub->_process_callbacks();
+        }
+    }
+}
+
+CLI11_INLINE void App::_process_help_flags(bool trigger_help, bool trigger_all_help) const {
+    const Option *help_ptr = get_help_ptr();
+    const Option *help_all_ptr = get_help_all_ptr();
+
+    if(help_ptr != nullptr && help_ptr->count() > 0)
+        trigger_help = true;
+    if(help_all_ptr != nullptr && help_all_ptr->count() > 0)
+        trigger_all_help = true;
+
+    // If there were parsed subcommands, call those. First subcommand wins if there are multiple ones.
+    if(!parsed_subcommands_.empty()) {
+        for(const App *sub : parsed_subcommands_)
+            sub->_process_help_flags(trigger_help, trigger_all_help);
+
+        // Only the final subcommand should call for help. All help wins over help.
+    } else if(trigger_all_help) {
+        throw CallForAllHelp();
+    } else if(trigger_help) {
+        throw CallForHelp();
+    }
+}
+
+CLI11_INLINE void App::_process_requirements() {
+    // check excludes
+    bool excluded{false};
+    std::string excluder;
+    for(const auto &opt : exclude_options_) {
+        if(opt->count() > 0) {
+            excluded = true;
+            excluder = opt->get_name();
+        }
+    }
+    for(const auto &subc : exclude_subcommands_) {
+        if(subc->count_all() > 0) {
+            excluded = true;
+            excluder = subc->get_display_name();
+        }
+    }
+    if(excluded) {
+        if(count_all() > 0) {
+            throw ExcludesError(get_display_name(), excluder);
+        }
+        // if we are excluded but didn't receive anything, just return
+        return;
+    }
+
+    // check excludes
+    bool missing_needed{false};
+    std::string missing_need;
+    for(const auto &opt : need_options_) {
+        if(opt->count() == 0) {
+            missing_needed = true;
+            missing_need = opt->get_name();
+        }
+    }
+    for(const auto &subc : need_subcommands_) {
+        if(subc->count_all() == 0) {
+            missing_needed = true;
+            missing_need = subc->get_display_name();
+        }
+    }
+    if(missing_needed) {
+        if(count_all() > 0) {
+            throw RequiresError(get_display_name(), missing_need);
+        }
+        // if we missing something but didn't have any options, just return
+        return;
+    }
+
+    std::size_t used_options = 0;
+    for(const Option_p &opt : options_) {
+
+        if(opt->count() != 0) {
+            ++used_options;
+        }
+        // Required but empty
+        if(opt->get_required() && opt->count() == 0) {
+            throw RequiredError(opt->get_name());
+        }
+        // Requires
+        for(const Option *opt_req : opt->needs_)
+            if(opt->count() > 0 && opt_req->count() == 0)
+                throw RequiresError(opt->get_name(), opt_req->get_name());
+        // Excludes
+        for(const Option *opt_ex : opt->excludes_)
+            if(opt->count() > 0 && opt_ex->count() != 0)
+                throw ExcludesError(opt->get_name(), opt_ex->get_name());
+    }
+    // check for the required number of subcommands
+    if(require_subcommand_min_ > 0) {
+        auto selected_subcommands = get_subcommands();
+        if(require_subcommand_min_ > selected_subcommands.size())
+            throw RequiredError::Subcommand(require_subcommand_min_);
+    }
+
+    // Max error cannot occur, the extra subcommand will parse as an ExtrasError or a remaining item.
+
+    // run this loop to check how many unnamed subcommands were actually used since they are considered options
+    // from the perspective of an App
+    for(App_p &sub : subcommands_) {
+        if(sub->disabled_)
+            continue;
+        if(sub->name_.empty() && sub->count_all() > 0) {
+            ++used_options;
+        }
+    }
+
+    if(require_option_min_ > used_options || (require_option_max_ > 0 && require_option_max_ < used_options)) {
+        auto option_list = detail::join(options_, [this](const Option_p &ptr) {
+            if(ptr.get() == help_ptr_ || ptr.get() == help_all_ptr_) {
+                return std::string{};
+            }
+            return ptr->get_name(false, true);
+        });
+
+        auto subc_list = get_subcommands([](App *app) { return ((app->get_name().empty()) && (!app->disabled_)); });
+        if(!subc_list.empty()) {
+            option_list += "," + detail::join(subc_list, [](const App *app) { return app->get_display_name(); });
+        }
+        throw RequiredError::Option(require_option_min_, require_option_max_, used_options, option_list);
+    }
+
+    // now process the requirements for subcommands if needed
+    for(App_p &sub : subcommands_) {
+        if(sub->disabled_)
+            continue;
+        if(sub->name_.empty() && sub->required_ == false) {
+            if(sub->count_all() == 0) {
+                if(require_option_min_ > 0 && require_option_min_ <= used_options) {
+                    continue;
+                    // if we have met the requirement and there is nothing in this option group skip checking
+                    // requirements
+                }
+                if(require_option_max_ > 0 && used_options >= require_option_min_) {
+                    continue;
+                    // if we have met the requirement and there is nothing in this option group skip checking
+                    // requirements
+                }
+            }
+        }
+        if(sub->count() > 0 || sub->name_.empty()) {
+            sub->_process_requirements();
+        }
+
+        if(sub->required_ && sub->count_all() == 0) {
+            throw(CLI::RequiredError(sub->get_display_name()));
+        }
+    }
+}
+
+CLI11_INLINE void App::_process() {
+    // help takes precedence over other potential errors and config and environment shouldn't be processed if help
+    // throws
+    _process_help_flags();
+    try {
+        // the config file might generate a FileError but that should not be processed until later in the process
+        // to allow for help, version and other errors to generate first.
+        _process_config_file();
+
+        // process env shouldn't throw but no reason to process it if config generated an error
+        _process_env();
+    } catch(const CLI::FileError &) {
+        // callbacks can generate exceptions which should take priority
+        // over the config file error if one exists.
+        _process_callbacks();
+        throw;
+    }
+
+    _process_callbacks();
+
+    _process_requirements();
+}
+
+CLI11_INLINE void App::_process_extras() {
+    if(!(allow_extras_ || prefix_command_)) {
+        std::size_t num_left_over = remaining_size();
+        if(num_left_over > 0) {
+            throw ExtrasError(name_, remaining(false));
+        }
+    }
+
+    for(App_p &sub : subcommands_) {
+        if(sub->count() > 0)
+            sub->_process_extras();
+    }
+}
+
+CLI11_INLINE void App::_process_extras(std::vector<std::string> &args) {
+    if(!(allow_extras_ || prefix_command_)) {
+        std::size_t num_left_over = remaining_size();
+        if(num_left_over > 0) {
+            args = remaining(false);
+            throw ExtrasError(name_, args);
+        }
+    }
+
+    for(App_p &sub : subcommands_) {
+        if(sub->count() > 0)
+            sub->_process_extras(args);
+    }
+}
+
+CLI11_INLINE void App::increment_parsed() {
+    ++parsed_;
+    for(App_p &sub : subcommands_) {
+        if(sub->get_name().empty())
+            sub->increment_parsed();
+    }
+}
+
+CLI11_INLINE void App::_parse(std::vector<std::string> &args) {
+    increment_parsed();
+    _trigger_pre_parse(args.size());
+    bool positional_only = false;
+
+    while(!args.empty()) {
+        if(!_parse_single(args, positional_only)) {
+            break;
+        }
+    }
+
+    if(parent_ == nullptr) {
+        _process();
+
+        // Throw error if any items are left over (depending on settings)
+        _process_extras(args);
+
+        // Convert missing (pairs) to extras (string only) ready for processing in another app
+        args = remaining_for_passthrough(false);
+    } else if(parse_complete_callback_) {
+        _process_env();
+        _process_callbacks();
+        _process_help_flags();
+        _process_requirements();
+        run_callback(false, true);
+    }
+}
+
+CLI11_INLINE void App::_parse(std::vector<std::string> &&args) {
+    // this can only be called by the top level in which case parent == nullptr by definition
+    // operation is simplified
+    increment_parsed();
+    _trigger_pre_parse(args.size());
+    bool positional_only = false;
+
+    while(!args.empty()) {
+        _parse_single(args, positional_only);
+    }
+    _process();
+
+    // Throw error if any items are left over (depending on settings)
+    _process_extras();
+}
+
+CLI11_INLINE void App::_parse_stream(std::istream &input) {
+    auto values = config_formatter_->from_config(input);
+    _parse_config(values);
+    increment_parsed();
+    _trigger_pre_parse(values.size());
+    _process();
+
+    // Throw error if any items are left over (depending on settings)
+    _process_extras();
+}
+
+CLI11_INLINE void App::_parse_config(const std::vector<ConfigItem> &args) {
+    for(const ConfigItem &item : args) {
+        if(!_parse_single_config(item) && allow_config_extras_ == config_extras_mode::error)
+            throw ConfigError::Extras(item.fullname());
+    }
+}
+
+CLI11_INLINE bool App::_parse_single_config(const ConfigItem &item, std::size_t level) {
+
+    if(level < item.parents.size()) {
+        auto *subcom = get_subcommand_no_throw(item.parents.at(level));
+        return (subcom != nullptr) ? subcom->_parse_single_config(item, level + 1) : false;
+    }
+    // check for section open
+    if(item.name == "++") {
+        if(configurable_) {
+            increment_parsed();
+            _trigger_pre_parse(2);
+            if(parent_ != nullptr) {
+                parent_->parsed_subcommands_.push_back(this);
+            }
+        }
+        return true;
+    }
+    // check for section close
+    if(item.name == "--") {
+        if(configurable_ && parse_complete_callback_) {
+            _process_callbacks();
+            _process_requirements();
+            run_callback();
+        }
+        return true;
+    }
+    Option *op = get_option_no_throw("--" + item.name);
+    if(op == nullptr) {
+        if(item.name.size() == 1) {
+            op = get_option_no_throw("-" + item.name);
+        }
+        if(op == nullptr) {
+            op = get_option_no_throw(item.name);
+        } else if(!op->get_configurable()) {
+            auto *testop = get_option_no_throw(item.name);
+            if(testop != nullptr && testop->get_configurable()) {
+                op = testop;
+            }
+        }
+    } else if(!op->get_configurable()) {
+        if(item.name.size() == 1) {
+            auto *testop = get_option_no_throw("-" + item.name);
+            if(testop != nullptr && testop->get_configurable()) {
+                op = testop;
+            }
+        }
+        if(!op->get_configurable()) {
+            auto *testop = get_option_no_throw(item.name);
+            if(testop != nullptr && testop->get_configurable()) {
+                op = testop;
+            }
+        }
+    }
+
+    if(op == nullptr) {
+        // If the option was not present
+        if(get_allow_config_extras() == config_extras_mode::capture) {
+            // Should we worry about classifying the extras properly?
+            missing_.emplace_back(detail::Classifier::NONE, item.fullname());
+            for(const auto &input : item.inputs) {
+                missing_.emplace_back(detail::Classifier::NONE, input);
+            }
+        }
+        return false;
+    }
+
+    if(!op->get_configurable()) {
+        if(get_allow_config_extras() == config_extras_mode::ignore_all) {
+            return false;
+        }
+        throw ConfigError::NotConfigurable(item.fullname());
+    }
+    if(op->empty()) {
+        std::vector<std::string> buffer;  // a buffer to use for copying an modifying inputs in a few cases
+        bool useBuffer{false};
+        if(item.multiline) {
+            if(!op->get_inject_separator()) {
+                buffer = item.inputs;
+                buffer.erase(std::remove(buffer.begin(), buffer.end(), "%%"), buffer.end());
+                useBuffer = true;
+            }
+        }
+        const std::vector<std::string> &inputs = (useBuffer) ? buffer : item.inputs;
+        if(op->get_expected_min() == 0) {
+            if(item.inputs.size() <= 1) {
+                // Flag parsing
+                auto res = config_formatter_->to_flag(item);
+                bool converted{false};
+                if(op->get_disable_flag_override()) {
+                    auto val = detail::to_flag_value(res);
+                    if(val == 1) {
+                        res = op->get_flag_value(item.name, "{}");
+                        converted = true;
+                    }
+                }
+
+                if(!converted) {
+                    errno = 0;
+                    if(res != "{}" || op->get_expected_max() <= 1) {
+                        res = op->get_flag_value(item.name, res);
+                    }
+                }
+
+                op->add_result(res);
+                return true;
+            }
+            if(static_cast<int>(inputs.size()) > op->get_items_expected_max() &&
+               op->get_multi_option_policy() != MultiOptionPolicy::TakeAll) {
+                if(op->get_items_expected_max() > 1) {
+                    throw ArgumentMismatch::AtMost(item.fullname(), op->get_items_expected_max(), inputs.size());
+                }
+
+                if(!op->get_disable_flag_override()) {
+                    throw ConversionError::TooManyInputsFlag(item.fullname());
+                }
+                // if the disable flag override is set then we must have the flag values match a known flag value
+                // this is true regardless of the output value, so an array input is possible and must be accounted for
+                for(const auto &res : inputs) {
+                    bool valid_value{false};
+                    if(op->default_flag_values_.empty()) {
+                        if(res == "true" || res == "false" || res == "1" || res == "0") {
+                            valid_value = true;
+                        }
+                    } else {
+                        for(const auto &valid_res : op->default_flag_values_) {
+                            if(valid_res.second == res) {
+                                valid_value = true;
+                                break;
+                            }
+                        }
+                    }
+
+                    if(valid_value) {
+                        op->add_result(res);
+                    } else {
+                        throw InvalidError("invalid flag argument given");
+                    }
+                }
+                return true;
+            }
+        }
+        op->add_result(inputs);
+        op->run_callback();
+    }
+
+    return true;
+}
+
+CLI11_INLINE bool App::_parse_single(std::vector<std::string> &args, bool &positional_only) {
+    bool retval = true;
+    detail::Classifier classifier = positional_only ? detail::Classifier::NONE : _recognize(args.back());
+    switch(classifier) {
+    case detail::Classifier::POSITIONAL_MARK:
+        args.pop_back();
+        positional_only = true;
+        if((!_has_remaining_positionals()) && (parent_ != nullptr)) {
+            retval = false;
+        } else {
+            _move_to_missing(classifier, "--");
+        }
+        break;
+    case detail::Classifier::SUBCOMMAND_TERMINATOR:
+        // treat this like a positional mark if in the parent app
+        args.pop_back();
+        retval = false;
+        break;
+    case detail::Classifier::SUBCOMMAND:
+        retval = _parse_subcommand(args);
+        break;
+    case detail::Classifier::LONG:
+    case detail::Classifier::SHORT:
+    case detail::Classifier::WINDOWS_STYLE:
+        // If already parsed a subcommand, don't accept options_
+        retval = _parse_arg(args, classifier, false);
+        break;
+    case detail::Classifier::NONE:
+        // Probably a positional or something for a parent (sub)command
+        retval = _parse_positional(args, false);
+        if(retval && positionals_at_end_) {
+            positional_only = true;
+        }
+        break;
+        // LCOV_EXCL_START
+    default:
+        throw HorribleError("unrecognized classifier (you should not see this!)");
+        // LCOV_EXCL_STOP
+    }
+    return retval;
+}
+
+CLI11_NODISCARD CLI11_INLINE std::size_t App::_count_remaining_positionals(bool required_only) const {
+    std::size_t retval = 0;
+    for(const Option_p &opt : options_) {
+        if(opt->get_positional() && (!required_only || opt->get_required())) {
+            if(opt->get_items_expected_min() > 0 && static_cast<int>(opt->count()) < opt->get_items_expected_min()) {
+                retval += static_cast<std::size_t>(opt->get_items_expected_min()) - opt->count();
+            }
+        }
+    }
+    return retval;
+}
+
+CLI11_NODISCARD CLI11_INLINE bool App::_has_remaining_positionals() const {
+    for(const Option_p &opt : options_) {
+        if(opt->get_positional() && ((static_cast<int>(opt->count()) < opt->get_items_expected_min()))) {
+            return true;
+        }
+    }
+
+    return false;
+}
+
+CLI11_INLINE bool App::_parse_positional(std::vector<std::string> &args, bool haltOnSubcommand) {
+
+    const std::string &positional = args.back();
+    Option *posOpt{nullptr};
+
+    if(positionals_at_end_) {
+        // deal with the case of required arguments at the end which should take precedence over other arguments
+        auto arg_rem = args.size();
+        auto remreq = _count_remaining_positionals(true);
+        if(arg_rem <= remreq) {
+            for(const Option_p &opt : options_) {
+                if(opt->get_positional() && opt->required_) {
+                    if(static_cast<int>(opt->count()) < opt->get_items_expected_min()) {
+                        if(validate_positionals_) {
+                            std::string pos = positional;
+                            pos = opt->_validate(pos, 0);
+                            if(!pos.empty()) {
+                                continue;
+                            }
+                        }
+                        posOpt = opt.get();
+                        break;
+                    }
+                }
+            }
+        }
+    }
+    if(posOpt == nullptr) {
+        for(const Option_p &opt : options_) {
+            // Eat options, one by one, until done
+            if(opt->get_positional() &&
+               (static_cast<int>(opt->count()) < opt->get_items_expected_max() || opt->get_allow_extra_args())) {
+                if(validate_positionals_) {
+                    std::string pos = positional;
+                    pos = opt->_validate(pos, 0);
+                    if(!pos.empty()) {
+                        continue;
+                    }
+                }
+                posOpt = opt.get();
+                break;
+            }
+        }
+    }
+    if(posOpt != nullptr) {
+        parse_order_.push_back(posOpt);
+        if(posOpt->get_inject_separator()) {
+            if(!posOpt->results().empty() && !posOpt->results().back().empty()) {
+                posOpt->add_result(std::string{});
+            }
+        }
+        if(posOpt->get_trigger_on_parse() && posOpt->current_option_state_ == Option::option_state::callback_run) {
+            posOpt->clear();
+        }
+        posOpt->add_result(positional);
+        if(posOpt->get_trigger_on_parse()) {
+            posOpt->run_callback();
+        }
+
+        args.pop_back();
+        return true;
+    }
+
+    for(auto &subc : subcommands_) {
+        if((subc->name_.empty()) && (!subc->disabled_)) {
+            if(subc->_parse_positional(args, false)) {
+                if(!subc->pre_parse_called_) {
+                    subc->_trigger_pre_parse(args.size());
+                }
+                return true;
+            }
+        }
+    }
+    // let the parent deal with it if possible
+    if(parent_ != nullptr && fallthrough_) {
+        return _get_fallthrough_parent()->_parse_positional(args, static_cast<bool>(parse_complete_callback_));
+    }
+    /// Try to find a local subcommand that is repeated
+    auto *com = _find_subcommand(args.back(), true, false);
+    if(com != nullptr && (require_subcommand_max_ == 0 || require_subcommand_max_ > parsed_subcommands_.size())) {
+        if(haltOnSubcommand) {
+            return false;
+        }
+        args.pop_back();
+        com->_parse(args);
+        return true;
+    }
+    if(subcommand_fallthrough_) {
+        /// now try one last gasp at subcommands that have been executed before, go to root app and try to find a
+        /// subcommand in a broader way, if one exists let the parent deal with it
+        auto *parent_app = (parent_ != nullptr) ? _get_fallthrough_parent() : this;
+        com = parent_app->_find_subcommand(args.back(), true, false);
+        if(com != nullptr && (com->parent_->require_subcommand_max_ == 0 ||
+                              com->parent_->require_subcommand_max_ > com->parent_->parsed_subcommands_.size())) {
+            return false;
+        }
+    }
+    if(positionals_at_end_) {
+        throw CLI::ExtrasError(name_, args);
+    }
+    /// If this is an option group don't deal with it
+    if(parent_ != nullptr && name_.empty()) {
+        return false;
+    }
+    /// We are out of other options this goes to missing
+    _move_to_missing(detail::Classifier::NONE, positional);
+    args.pop_back();
+    if(prefix_command_) {
+        while(!args.empty()) {
+            _move_to_missing(detail::Classifier::NONE, args.back());
+            args.pop_back();
+        }
+    }
+
+    return true;
+}
+
+CLI11_NODISCARD CLI11_INLINE App *
+App::_find_subcommand(const std::string &subc_name, bool ignore_disabled, bool ignore_used) const noexcept {
+    for(const App_p &com : subcommands_) {
+        if(com->disabled_ && ignore_disabled)
+            continue;
+        if(com->get_name().empty()) {
+            auto *subc = com->_find_subcommand(subc_name, ignore_disabled, ignore_used);
+            if(subc != nullptr) {
+                return subc;
+            }
+        }
+        if(com->check_name(subc_name)) {
+            if((!*com) || !ignore_used)
+                return com.get();
+        }
+    }
+    return nullptr;
+}
+
+CLI11_INLINE bool App::_parse_subcommand(std::vector<std::string> &args) {
+    if(_count_remaining_positionals(/* required */ true) > 0) {
+        _parse_positional(args, false);
+        return true;
+    }
+    auto *com = _find_subcommand(args.back(), true, true);
+    if(com == nullptr) {
+        // the main way to get here is using .notation
+        auto dotloc = args.back().find_first_of('.');
+        if(dotloc != std::string::npos) {
+            com = _find_subcommand(args.back().substr(0, dotloc), true, true);
+            if(com != nullptr) {
+                args.back() = args.back().substr(dotloc + 1);
+                args.push_back(com->get_display_name());
+            }
+        }
+    }
+    if(com != nullptr) {
+        args.pop_back();
+        if(!com->silent_) {
+            parsed_subcommands_.push_back(com);
+        }
+        com->_parse(args);
+        auto *parent_app = com->parent_;
+        while(parent_app != this) {
+            parent_app->_trigger_pre_parse(args.size());
+            if(!com->silent_) {
+                parent_app->parsed_subcommands_.push_back(com);
+            }
+            parent_app = parent_app->parent_;
+        }
+        return true;
+    }
+
+    if(parent_ == nullptr)
+        throw HorribleError("Subcommand " + args.back() + " missing");
+    return false;
+}
+
+CLI11_INLINE bool
+App::_parse_arg(std::vector<std::string> &args, detail::Classifier current_type, bool local_processing_only) {
+
+    std::string current = args.back();
+
+    std::string arg_name;
+    std::string value;
+    std::string rest;
+
+    switch(current_type) {
+    case detail::Classifier::LONG:
+        if(!detail::split_long(current, arg_name, value))
+            throw HorribleError("Long parsed but missing (you should not see this):" + args.back());
+        break;
+    case detail::Classifier::SHORT:
+        if(!detail::split_short(current, arg_name, rest))
+            throw HorribleError("Short parsed but missing! You should not see this");
+        break;
+    case detail::Classifier::WINDOWS_STYLE:
+        if(!detail::split_windows_style(current, arg_name, value))
+            throw HorribleError("windows option parsed but missing! You should not see this");
+        break;
+    case detail::Classifier::SUBCOMMAND:
+    case detail::Classifier::SUBCOMMAND_TERMINATOR:
+    case detail::Classifier::POSITIONAL_MARK:
+    case detail::Classifier::NONE:
+    default:
+        throw HorribleError("parsing got called with invalid option! You should not see this");
+    }
+
+    auto op_ptr = std::find_if(std::begin(options_), std::end(options_), [arg_name, current_type](const Option_p &opt) {
+        if(current_type == detail::Classifier::LONG)
+            return opt->check_lname(arg_name);
+        if(current_type == detail::Classifier::SHORT)
+            return opt->check_sname(arg_name);
+        // this will only get called for detail::Classifier::WINDOWS_STYLE
+        return opt->check_lname(arg_name) || opt->check_sname(arg_name);
+    });
+
+    // Option not found
+    while(op_ptr == std::end(options_)) {
+        // using while so we can break
+        for(auto &subc : subcommands_) {
+            if(subc->name_.empty() && !subc->disabled_) {
+                if(subc->_parse_arg(args, current_type, local_processing_only)) {
+                    if(!subc->pre_parse_called_) {
+                        subc->_trigger_pre_parse(args.size());
+                    }
+                    return true;
+                }
+            }
+        }
+        if(allow_non_standard_options_ && current_type == detail::Classifier::SHORT && current.size() > 2) {
+            std::string narg_name;
+            std::string nvalue;
+            detail::split_long(std::string{'-'} + current, narg_name, nvalue);
+            op_ptr = std::find_if(std::begin(options_), std::end(options_), [narg_name](const Option_p &opt) {
+                return opt->check_sname(narg_name);
+            });
+            if(op_ptr != std::end(options_)) {
+                arg_name = narg_name;
+                value = nvalue;
+                rest.clear();
+                break;
+            }
+        }
+
+        // don't capture missing if this is a nameless subcommand and nameless subcommands can't fallthrough
+        if(parent_ != nullptr && name_.empty()) {
+            return false;
+        }
+
+        // now check for '.' notation of subcommands
+        auto dotloc = arg_name.find_first_of('.', 1);
+        if(dotloc != std::string::npos) {
+            // using dot notation is equivalent to single argument subcommand
+            auto *sub = _find_subcommand(arg_name.substr(0, dotloc), true, false);
+            if(sub != nullptr) {
+                std::string v = args.back();
+                args.pop_back();
+                arg_name = arg_name.substr(dotloc + 1);
+                if(arg_name.size() > 1) {
+                    args.push_back(std::string("--") + v.substr(dotloc + 3));
+                    current_type = detail::Classifier::LONG;
+                } else {
+                    auto nval = v.substr(dotloc + 2);
+                    nval.front() = '-';
+                    if(nval.size() > 2) {
+                        // '=' not allowed in short form arguments
+                        args.push_back(nval.substr(3));
+                        nval.resize(2);
+                    }
+                    args.push_back(nval);
+                    current_type = detail::Classifier::SHORT;
+                }
+                auto val = sub->_parse_arg(args, current_type, true);
+                if(val) {
+                    if(!sub->silent_) {
+                        parsed_subcommands_.push_back(sub);
+                    }
+                    // deal with preparsing
+                    increment_parsed();
+                    _trigger_pre_parse(args.size());
+                    // run the parse complete callback since the subcommand processing is now complete
+                    if(sub->parse_complete_callback_) {
+                        sub->_process_env();
+                        sub->_process_callbacks();
+                        sub->_process_help_flags();
+                        sub->_process_requirements();
+                        sub->run_callback(false, true);
+                    }
+                    return true;
+                }
+                args.pop_back();
+                args.push_back(v);
+            }
+        }
+        if(local_processing_only) {
+            return false;
+        }
+        // If a subcommand, try the main command
+        if(parent_ != nullptr && fallthrough_)
+            return _get_fallthrough_parent()->_parse_arg(args, current_type, false);
+
+        // Otherwise, add to missing
+        args.pop_back();
+        _move_to_missing(current_type, current);
+        return true;
+    }
+
+    args.pop_back();
+
+    // Get a reference to the pointer to make syntax bearable
+    Option_p &op = *op_ptr;
+    /// if we require a separator add it here
+    if(op->get_inject_separator()) {
+        if(!op->results().empty() && !op->results().back().empty()) {
+            op->add_result(std::string{});
+        }
+    }
+    if(op->get_trigger_on_parse() && op->current_option_state_ == Option::option_state::callback_run) {
+        op->clear();
+    }
+    int min_num = (std::min)(op->get_type_size_min(), op->get_items_expected_min());
+    int max_num = op->get_items_expected_max();
+    // check container like options to limit the argument size to a single type if the allow_extra_flags argument is
+    // set. 16 is somewhat arbitrary (needs to be at least 4)
+    if(max_num >= detail::expected_max_vector_size / 16 && !op->get_allow_extra_args()) {
+        auto tmax = op->get_type_size_max();
+        max_num = detail::checked_multiply(tmax, op->get_expected_min()) ? tmax : detail::expected_max_vector_size;
+    }
+    // Make sure we always eat the minimum for unlimited vectors
+    int collected = 0;     // total number of arguments collected
+    int result_count = 0;  // local variable for number of results in a single arg string
+    // deal with purely flag like things
+    if(max_num == 0) {
+        auto res = op->get_flag_value(arg_name, value);
+        op->add_result(res);
+        parse_order_.push_back(op.get());
+    } else if(!value.empty()) {  // --this=value
+        op->add_result(value, result_count);
+        parse_order_.push_back(op.get());
+        collected += result_count;
+        // -Trest
+    } else if(!rest.empty()) {
+        op->add_result(rest, result_count);
+        parse_order_.push_back(op.get());
+        rest = "";
+        collected += result_count;
+    }
+
+    // gather the minimum number of arguments
+    while(min_num > collected && !args.empty()) {
+        std::string current_ = args.back();
+        args.pop_back();
+        op->add_result(current_, result_count);
+        parse_order_.push_back(op.get());
+        collected += result_count;
+    }
+
+    if(min_num > collected) {  // if we have run out of arguments and the minimum was not met
+        throw ArgumentMismatch::TypedAtLeast(op->get_name(), min_num, op->get_type_name());
+    }
+
+    // now check for optional arguments
+    if(max_num > collected || op->get_allow_extra_args()) {  // we allow optional arguments
+        auto remreqpos = _count_remaining_positionals(true);
+        // we have met the minimum now optionally check up to the maximum
+        while((collected < max_num || op->get_allow_extra_args()) && !args.empty() &&
+              _recognize(args.back(), false) == detail::Classifier::NONE) {
+            // If any required positionals remain, don't keep eating
+            if(remreqpos >= args.size()) {
+                break;
+            }
+            if(validate_optional_arguments_) {
+                std::string arg = args.back();
+                arg = op->_validate(arg, 0);
+                if(!arg.empty()) {
+                    break;
+                }
+            }
+            op->add_result(args.back(), result_count);
+            parse_order_.push_back(op.get());
+            args.pop_back();
+            collected += result_count;
+        }
+
+        // Allow -- to end an unlimited list and "eat" it
+        if(!args.empty() && _recognize(args.back()) == detail::Classifier::POSITIONAL_MARK)
+            args.pop_back();
+        // optional flag that didn't receive anything now get the default value
+        if(min_num == 0 && max_num > 0 && collected == 0) {
+            auto res = op->get_flag_value(arg_name, std::string{});
+            op->add_result(res);
+            parse_order_.push_back(op.get());
+        }
+    }
+    // if we only partially completed a type then add an empty string if allowed for later processing
+    if(min_num > 0 && (collected % op->get_type_size_max()) != 0) {
+        if(op->get_type_size_max() != op->get_type_size_min()) {
+            op->add_result(std::string{});
+        } else {
+            throw ArgumentMismatch::PartialType(op->get_name(), op->get_type_size_min(), op->get_type_name());
+        }
+    }
+    if(op->get_trigger_on_parse()) {
+        op->run_callback();
+    }
+    if(!rest.empty()) {
+        rest = "-" + rest;
+        args.push_back(rest);
+    }
+    return true;
+}
+
+CLI11_INLINE void App::_trigger_pre_parse(std::size_t remaining_args) {
+    if(!pre_parse_called_) {
+        pre_parse_called_ = true;
+        if(pre_parse_callback_) {
+            pre_parse_callback_(remaining_args);
+        }
+    } else if(immediate_callback_) {
+        if(!name_.empty()) {
+            auto pcnt = parsed_;
+            missing_t extras = std::move(missing_);
+            clear();
+            parsed_ = pcnt;
+            pre_parse_called_ = true;
+            missing_ = std::move(extras);
+        }
+    }
+}
+
+CLI11_INLINE App *App::_get_fallthrough_parent() {
+    if(parent_ == nullptr) {
+        throw(HorribleError("No Valid parent"));
+    }
+    auto *fallthrough_parent = parent_;
+    while((fallthrough_parent->parent_ != nullptr) && (fallthrough_parent->get_name().empty())) {
+        fallthrough_parent = fallthrough_parent->parent_;
+    }
+    return fallthrough_parent;
+}
+
+CLI11_NODISCARD CLI11_INLINE const std::string &App::_compare_subcommand_names(const App &subcom,
+                                                                               const App &base) const {
+    static const std::string estring;
+    if(subcom.disabled_) {
+        return estring;
+    }
+    for(const auto &subc : base.subcommands_) {
+        if(subc.get() != &subcom) {
+            if(subc->disabled_) {
+                continue;
+            }
+            if(!subcom.get_name().empty()) {
+                if(subc->check_name(subcom.get_name())) {
+                    return subcom.get_name();
+                }
+            }
+            if(!subc->get_name().empty()) {
+                if(subcom.check_name(subc->get_name())) {
+                    return subc->get_name();
+                }
+            }
+            for(const auto &les : subcom.aliases_) {
+                if(subc->check_name(les)) {
+                    return les;
+                }
+            }
+            // this loop is needed in case of ignore_underscore or ignore_case on one but not the other
+            for(const auto &les : subc->aliases_) {
+                if(subcom.check_name(les)) {
+                    return les;
+                }
+            }
+            // if the subcommand is an option group we need to check deeper
+            if(subc->get_name().empty()) {
+                const auto &cmpres = _compare_subcommand_names(subcom, *subc);
+                if(!cmpres.empty()) {
+                    return cmpres;
+                }
+            }
+            // if the test subcommand is an option group we need to check deeper
+            if(subcom.get_name().empty()) {
+                const auto &cmpres = _compare_subcommand_names(*subc, subcom);
+                if(!cmpres.empty()) {
+                    return cmpres;
+                }
+            }
+        }
+    }
+    return estring;
+}
+
+CLI11_INLINE void App::_move_to_missing(detail::Classifier val_type, const std::string &val) {
+    if(allow_extras_ || subcommands_.empty()) {
+        missing_.emplace_back(val_type, val);
+        return;
+    }
+    // allow extra arguments to be places in an option group if it is allowed there
+    for(auto &subc : subcommands_) {
+        if(subc->name_.empty() && subc->allow_extras_) {
+            subc->missing_.emplace_back(val_type, val);
+            return;
+        }
+    }
+    // if we haven't found any place to put them yet put them in missing
+    missing_.emplace_back(val_type, val);
+}
+
+CLI11_INLINE void App::_move_option(Option *opt, App *app) {
+    if(opt == nullptr) {
+        throw OptionNotFound("the option is NULL");
+    }
+    // verify that the give app is actually a subcommand
+    bool found = false;
+    for(auto &subc : subcommands_) {
+        if(app == subc.get()) {
+            found = true;
+        }
+    }
+    if(!found) {
+        throw OptionNotFound("The Given app is not a subcommand");
+    }
+
+    if((help_ptr_ == opt) || (help_all_ptr_ == opt))
+        throw OptionAlreadyAdded("cannot move help options");
+
+    if(config_ptr_ == opt)
+        throw OptionAlreadyAdded("cannot move config file options");
+
+    auto iterator =
+        std::find_if(std::begin(options_), std::end(options_), [opt](const Option_p &v) { return v.get() == opt; });
+    if(iterator != std::end(options_)) {
+        const auto &opt_p = *iterator;
+        if(std::find_if(std::begin(app->options_), std::end(app->options_), [&opt_p](const Option_p &v) {
+               return (*v == *opt_p);
+           }) == std::end(app->options_)) {
+            // only erase after the insertion was successful
+            app->options_.push_back(std::move(*iterator));
+            options_.erase(iterator);
+        } else {
+            throw OptionAlreadyAdded("option was not located: " + opt->get_name());
+        }
+    } else {
+        throw OptionNotFound("could not locate the given Option");
+    }
+}
+
+CLI11_INLINE void TriggerOn(App *trigger_app, App *app_to_enable) {
+    app_to_enable->enabled_by_default(false);
+    app_to_enable->disabled_by_default();
+    trigger_app->preparse_callback([app_to_enable](std::size_t) { app_to_enable->disabled(false); });
+}
+
+CLI11_INLINE void TriggerOn(App *trigger_app, std::vector<App *> apps_to_enable) {
+    for(auto &app : apps_to_enable) {
+        app->enabled_by_default(false);
+        app->disabled_by_default();
+    }
+
+    trigger_app->preparse_callback([apps_to_enable](std::size_t) {
+        for(const auto &app : apps_to_enable) {
+            app->disabled(false);
+        }
+    });
+}
+
+CLI11_INLINE void TriggerOff(App *trigger_app, App *app_to_enable) {
+    app_to_enable->disabled_by_default(false);
+    app_to_enable->enabled_by_default();
+    trigger_app->preparse_callback([app_to_enable](std::size_t) { app_to_enable->disabled(); });
+}
+
+CLI11_INLINE void TriggerOff(App *trigger_app, std::vector<App *> apps_to_enable) {
+    for(auto &app : apps_to_enable) {
+        app->disabled_by_default(false);
+        app->enabled_by_default();
+    }
+
+    trigger_app->preparse_callback([apps_to_enable](std::size_t) {
+        for(const auto &app : apps_to_enable) {
+            app->disabled();
+        }
+    });
+}
+
+CLI11_INLINE void deprecate_option(Option *opt, const std::string &replacement) {
+    Validator deprecate_warning{[opt, replacement](std::string &) {
+                                    std::cout << opt->get_name() << " is deprecated please use '" << replacement
+                                              << "' instead\n";
+                                    return std::string();
+                                },
+                                "DEPRECATED"};
+    deprecate_warning.application_index(0);
+    opt->check(deprecate_warning);
+    if(!replacement.empty()) {
+        opt->description(opt->get_description() + " DEPRECATED: please use '" + replacement + "' instead");
+    }
+}
+
+CLI11_INLINE void retire_option(App *app, Option *opt) {
+    App temp;
+    auto *option_copy = temp.add_option(opt->get_name(false, true))
+                            ->type_size(opt->get_type_size_min(), opt->get_type_size_max())
+                            ->expected(opt->get_expected_min(), opt->get_expected_max())
+                            ->allow_extra_args(opt->get_allow_extra_args());
+
+    app->remove_option(opt);
+    auto *opt2 = app->add_option(option_copy->get_name(false, true), "option has been retired and has no effect");
+    opt2->type_name("RETIRED")
+        ->default_str("RETIRED")
+        ->type_size(option_copy->get_type_size_min(), option_copy->get_type_size_max())
+        ->expected(option_copy->get_expected_min(), option_copy->get_expected_max())
+        ->allow_extra_args(option_copy->get_allow_extra_args());
+
+    // LCOV_EXCL_START
+    // something odd with coverage on new compilers
+    Validator retired_warning{[opt2](std::string &) {
+                                  std::cout << "WARNING " << opt2->get_name() << " is retired and has no effect\n";
+                                  return std::string();
+                              },
+                              ""};
+    // LCOV_EXCL_STOP
+    retired_warning.application_index(0);
+    opt2->check(retired_warning);
+}
+
+CLI11_INLINE void retire_option(App &app, Option *opt) { retire_option(&app, opt); }
+
+CLI11_INLINE void retire_option(App *app, const std::string &option_name) {
+
+    auto *opt = app->get_option_no_throw(option_name);
+    if(opt != nullptr) {
+        retire_option(app, opt);
+        return;
+    }
+    auto *opt2 = app->add_option(option_name, "option has been retired and has no effect")
+                     ->type_name("RETIRED")
+                     ->expected(0, 1)
+                     ->default_str("RETIRED");
+    // LCOV_EXCL_START
+    // something odd with coverage on new compilers
+    Validator retired_warning{[opt2](std::string &) {
+                                  std::cout << "WARNING " << opt2->get_name() << " is retired and has no effect\n";
+                                  return std::string();
+                              },
+                              ""};
+    // LCOV_EXCL_STOP
+    retired_warning.application_index(0);
+    opt2->check(retired_warning);
+}
+
+CLI11_INLINE void retire_option(App &app, const std::string &option_name) { retire_option(&app, option_name); }
+
+namespace FailureMessage {
+
+CLI11_INLINE std::string simple(const App *app, const Error &e) {
+    std::string header = std::string(e.what()) + "\n";
+    std::vector<std::string> names;
+
+    // Collect names
+    if(app->get_help_ptr() != nullptr)
+        names.push_back(app->get_help_ptr()->get_name());
+
+    if(app->get_help_all_ptr() != nullptr)
+        names.push_back(app->get_help_all_ptr()->get_name());
+
+    // If any names found, suggest those
+    if(!names.empty())
+        header += "Run with " + detail::join(names, " or ") + " for more information.\n";
+
+    return header;
+}
+
+CLI11_INLINE std::string help(const App *app, const Error &e) {
+    std::string header = std::string("ERROR: ") + e.get_name() + ": " + e.what() + "\n";
+    header += app->help();
+    return header;
+}
+
+}  // namespace FailureMessage
+
+
+
+
+namespace detail {
+
+std::string convert_arg_for_ini(const std::string &arg,
+                                char stringQuote = '"',
+                                char literalQuote = '\'',
+                                bool disable_multi_line = false);
+
+/// Comma separated join, adds quotes if needed
+std::string ini_join(const std::vector<std::string> &args,
+                     char sepChar = ',',
+                     char arrayStart = '[',
+                     char arrayEnd = ']',
+                     char stringQuote = '"',
+                     char literalQuote = '\'');
+
+void clean_name_string(std::string &name, const std::string &keyChars);
+
+std::vector<std::string> generate_parents(const std::string &section, std::string &name, char parentSeparator);
+
+/// assuming non default segments do a check on the close and open of the segments in a configItem structure
+void checkParentSegments(std::vector<ConfigItem> &output, const std::string &currentSection, char parentSeparator);
+}  // namespace detail
+
+
+
+
+static constexpr auto multiline_literal_quote = R"(''')";
+static constexpr auto multiline_string_quote = R"(""")";
+
+namespace detail {
+
+CLI11_INLINE bool is_printable(const std::string &test_string) {
+    return std::all_of(test_string.begin(), test_string.end(), [](char x) {
+        return (isprint(static_cast<unsigned char>(x)) != 0 || x == '\n' || x == '\t');
+    });
+}
+
+CLI11_INLINE std::string
+convert_arg_for_ini(const std::string &arg, char stringQuote, char literalQuote, bool disable_multi_line) {
+    if(arg.empty()) {
+        return std::string(2, stringQuote);
+    }
+    // some specifically supported strings
+    if(arg == "true" || arg == "false" || arg == "nan" || arg == "inf") {
+        return arg;
+    }
+    // floating point conversion can convert some hex codes, but don't try that here
+    if(arg.compare(0, 2, "0x") != 0 && arg.compare(0, 2, "0X") != 0) {
+        using CLI::detail::lexical_cast;
+        double val = 0.0;
+        if(lexical_cast(arg, val)) {
+            if(arg.find_first_not_of("0123456789.-+eE") == std::string::npos) {
+                return arg;
+            }
+        }
+    }
+    // just quote a single non numeric character
+    if(arg.size() == 1) {
+        if(isprint(static_cast<unsigned char>(arg.front())) == 0) {
+            return binary_escape_string(arg);
+        }
+        if(arg == "'") {
+            return std::string(1, stringQuote) + "'" + stringQuote;
+        }
+        return std::string(1, literalQuote) + arg + literalQuote;
+    }
+    // handle hex, binary or octal arguments
+    if(arg.front() == '0') {
+        if(arg[1] == 'x') {
+            if(std::all_of(arg.begin() + 2, arg.end(), [](char x) {
+                   return (x >= '0' && x <= '9') || (x >= 'A' && x <= 'F') || (x >= 'a' && x <= 'f');
+               })) {
+                return arg;
+            }
+        } else if(arg[1] == 'o') {
+            if(std::all_of(arg.begin() + 2, arg.end(), [](char x) { return (x >= '0' && x <= '7'); })) {
+                return arg;
+            }
+        } else if(arg[1] == 'b') {
+            if(std::all_of(arg.begin() + 2, arg.end(), [](char x) { return (x == '0' || x == '1'); })) {
+                return arg;
+            }
+        }
+    }
+    if(!is_printable(arg)) {
+        return binary_escape_string(arg);
+    }
+    if(detail::has_escapable_character(arg)) {
+        if(arg.size() > 100 && !disable_multi_line) {
+            return std::string(multiline_literal_quote) + arg + multiline_literal_quote;
+        }
+        return std::string(1, stringQuote) + detail::add_escaped_characters(arg) + stringQuote;
+    }
+    return std::string(1, stringQuote) + arg + stringQuote;
+}
+
+CLI11_INLINE std::string ini_join(const std::vector<std::string> &args,
+                                  char sepChar,
+                                  char arrayStart,
+                                  char arrayEnd,
+                                  char stringQuote,
+                                  char literalQuote) {
+    bool disable_multi_line{false};
+    std::string joined;
+    if(args.size() > 1 && arrayStart != '\0') {
+        joined.push_back(arrayStart);
+        disable_multi_line = true;
+    }
+    std::size_t start = 0;
+    for(const auto &arg : args) {
+        if(start++ > 0) {
+            joined.push_back(sepChar);
+            if(!std::isspace<char>(sepChar, std::locale())) {
+                joined.push_back(' ');
+            }
+        }
+        joined.append(convert_arg_for_ini(arg, stringQuote, literalQuote, disable_multi_line));
+    }
+    if(args.size() > 1 && arrayEnd != '\0') {
+        joined.push_back(arrayEnd);
+    }
+    return joined;
+}
+
+CLI11_INLINE std::vector<std::string>
+generate_parents(const std::string &section, std::string &name, char parentSeparator) {
+    std::vector<std::string> parents;
+    if(detail::to_lower(section) != "default") {
+        if(section.find(parentSeparator) != std::string::npos) {
+            parents = detail::split_up(section, parentSeparator);
+        } else {
+            parents = {section};
+        }
+    }
+    if(name.find(parentSeparator) != std::string::npos) {
+        std::vector<std::string> plist = detail::split_up(name, parentSeparator);
+        name = plist.back();
+        plist.pop_back();
+        parents.insert(parents.end(), plist.begin(), plist.end());
+    }
+    // clean up quotes on the parents
+    try {
+        detail::remove_quotes(parents);
+    } catch(const std::invalid_argument &iarg) {
+        throw CLI::ParseError(iarg.what(), CLI::ExitCodes::InvalidError);
+    }
+    return parents;
+}
+
+CLI11_INLINE void
+checkParentSegments(std::vector<ConfigItem> &output, const std::string &currentSection, char parentSeparator) {
+
+    std::string estring;
+    auto parents = detail::generate_parents(currentSection, estring, parentSeparator);
+    if(!output.empty() && output.back().name == "--") {
+        std::size_t msize = (parents.size() > 1U) ? parents.size() : 2;
+        while(output.back().parents.size() >= msize) {
+            output.push_back(output.back());
+            output.back().parents.pop_back();
+        }
+
+        if(parents.size() > 1) {
+            std::size_t common = 0;
+            std::size_t mpair = (std::min)(output.back().parents.size(), parents.size() - 1);
+            for(std::size_t ii = 0; ii < mpair; ++ii) {
+                if(output.back().parents[ii] != parents[ii]) {
+                    break;
+                }
+                ++common;
+            }
+            if(common == mpair) {
+                output.pop_back();
+            } else {
+                while(output.back().parents.size() > common + 1) {
+                    output.push_back(output.back());
+                    output.back().parents.pop_back();
+                }
+            }
+            for(std::size_t ii = common; ii < parents.size() - 1; ++ii) {
+                output.emplace_back();
+                output.back().parents.assign(parents.begin(), parents.begin() + static_cast<std::ptrdiff_t>(ii) + 1);
+                output.back().name = "++";
+            }
+        }
+    } else if(parents.size() > 1) {
+        for(std::size_t ii = 0; ii < parents.size() - 1; ++ii) {
+            output.emplace_back();
+            output.back().parents.assign(parents.begin(), parents.begin() + static_cast<std::ptrdiff_t>(ii) + 1);
+            output.back().name = "++";
+        }
+    }
+
+    // insert a section end which is just an empty items_buffer
+    output.emplace_back();
+    output.back().parents = std::move(parents);
+    output.back().name = "++";
+}
+
+/// @brief  checks if a string represents a multiline comment
+CLI11_INLINE bool hasMLString(std::string const &fullString, char check) {
+    if(fullString.length() < 3) {
+        return false;
+    }
+    auto it = fullString.rbegin();
+    return (*it == check) && (*(it + 1) == check) && (*(it + 2) == check);
+}
+
+/// @brief  find a matching configItem in a list
+inline auto find_matching_config(std::vector<ConfigItem> &items,
+                                 const std::vector<std::string> &parents,
+                                 const std::string &name,
+                                 bool fullSearch) -> decltype(items.begin()) {
+    if(items.empty()) {
+        return items.end();
+    }
+    auto search = items.end() - 1;
+    do {
+        if(search->parents == parents && search->name == name) {
+            return search;
+        }
+        if(search == items.begin()) {
+            break;
+        }
+        --search;
+    } while(fullSearch);
+    return items.end();
+}
+}  // namespace detail
+
+inline std::vector<ConfigItem> ConfigBase::from_config(std::istream &input) const {
+    std::string line;
+    std::string buffer;
+    std::string currentSection = "default";
+    std::string previousSection = "default";
+    std::vector<ConfigItem> output;
+    bool isDefaultArray = (arrayStart == '[' && arrayEnd == ']' && arraySeparator == ',');
+    bool isINIArray = (arrayStart == '\0' || arrayStart == ' ') && arrayStart == arrayEnd;
+    bool inSection{false};
+    bool inMLineComment{false};
+    bool inMLineValue{false};
+
+    char aStart = (isINIArray) ? '[' : arrayStart;
+    char aEnd = (isINIArray) ? ']' : arrayEnd;
+    char aSep = (isINIArray && arraySeparator == ' ') ? ',' : arraySeparator;
+    int currentSectionIndex{0};
+
+    std::string line_sep_chars{parentSeparatorChar, commentChar, valueDelimiter};
+    while(getline(input, buffer)) {
+        std::vector<std::string> items_buffer;
+        std::string name;
+        line = detail::trim_copy(buffer);
+        std::size_t len = line.length();
+        // lines have to be at least 3 characters to have any meaning to CLI just skip the rest
+        if(len < 3) {
+            continue;
+        }
+        if(line.compare(0, 3, multiline_string_quote) == 0 || line.compare(0, 3, multiline_literal_quote) == 0) {
+            inMLineComment = true;
+            auto cchar = line.front();
+            while(inMLineComment) {
+                if(getline(input, line)) {
+                    detail::trim(line);
+                } else {
+                    break;
+                }
+                if(detail::hasMLString(line, cchar)) {
+                    inMLineComment = false;
+                }
+            }
+            continue;
+        }
+        if(line.front() == '[' && line.back() == ']') {
+            if(currentSection != "default") {
+                // insert a section end which is just an empty items_buffer
+                output.emplace_back();
+                output.back().parents = detail::generate_parents(currentSection, name, parentSeparatorChar);
+                output.back().name = "--";
+            }
+            currentSection = line.substr(1, len - 2);
+            // deal with double brackets for TOML
+            if(currentSection.size() > 1 && currentSection.front() == '[' && currentSection.back() == ']') {
+                currentSection = currentSection.substr(1, currentSection.size() - 2);
+            }
+            if(detail::to_lower(currentSection) == "default") {
+                currentSection = "default";
+            } else {
+                detail::checkParentSegments(output, currentSection, parentSeparatorChar);
+            }
+            inSection = false;
+            if(currentSection == previousSection) {
+                ++currentSectionIndex;
+            } else {
+                currentSectionIndex = 0;
+                previousSection = currentSection;
+            }
+            continue;
+        }
+
+        // comment lines
+        if(line.front() == ';' || line.front() == '#' || line.front() == commentChar) {
+            continue;
+        }
+        std::size_t search_start = 0;
+        if(line.find_first_of("\"'`") != std::string::npos) {
+            while(search_start < line.size()) {
+                auto test_char = line[search_start];
+                if(test_char == '\"' || test_char == '\'' || test_char == '`') {
+                    search_start = detail::close_sequence(line, search_start, line[search_start]);
+                    ++search_start;
+                } else if(test_char == valueDelimiter || test_char == commentChar) {
+                    --search_start;
+                    break;
+                } else if(test_char == ' ' || test_char == '\t' || test_char == parentSeparatorChar) {
+                    ++search_start;
+                } else {
+                    search_start = line.find_first_of(line_sep_chars, search_start);
+                }
+            }
+        }
+        // Find = in string, split and recombine
+        auto delimiter_pos = line.find_first_of(valueDelimiter, search_start + 1);
+        auto comment_pos = line.find_first_of(commentChar, search_start);
+        if(comment_pos < delimiter_pos) {
+            delimiter_pos = std::string::npos;
+        }
+        if(delimiter_pos != std::string::npos) {
+
+            name = detail::trim_copy(line.substr(0, delimiter_pos));
+            std::string item = detail::trim_copy(line.substr(delimiter_pos + 1, std::string::npos));
+            bool mlquote =
+                (item.compare(0, 3, multiline_literal_quote) == 0 || item.compare(0, 3, multiline_string_quote) == 0);
+            if(!mlquote && comment_pos != std::string::npos) {
+                auto citems = detail::split_up(item, commentChar);
+                item = detail::trim_copy(citems.front());
+            }
+            if(mlquote) {
+                // multiline string
+                auto keyChar = item.front();
+                item = buffer.substr(delimiter_pos + 1, std::string::npos);
+                detail::ltrim(item);
+                item.erase(0, 3);
+                inMLineValue = true;
+                bool lineExtension{false};
+                bool firstLine = true;
+                if(!item.empty() && item.back() == '\\') {
+                    item.pop_back();
+                    lineExtension = true;
+                } else if(detail::hasMLString(item, keyChar)) {
+                    // deal with the first line closing the multiline literal
+                    item.pop_back();
+                    item.pop_back();
+                    item.pop_back();
+                    if(keyChar == '\"') {
+                        try {
+                            item = detail::remove_escaped_characters(item);
+                        } catch(const std::invalid_argument &iarg) {
+                            throw CLI::ParseError(iarg.what(), CLI::ExitCodes::InvalidError);
+                        }
+                    }
+                    inMLineValue = false;
+                }
+                while(inMLineValue) {
+                    std::string l2;
+                    if(!std::getline(input, l2)) {
+                        break;
+                    }
+                    line = l2;
+                    detail::rtrim(line);
+                    if(detail::hasMLString(line, keyChar)) {
+                        line.pop_back();
+                        line.pop_back();
+                        line.pop_back();
+                        if(lineExtension) {
+                            detail::ltrim(line);
+                        } else if(!(firstLine && item.empty())) {
+                            item.push_back('\n');
+                        }
+                        firstLine = false;
+                        item += line;
+                        inMLineValue = false;
+                        if(!item.empty() && item.back() == '\n') {
+                            item.pop_back();
+                        }
+                        if(keyChar == '\"') {
+                            try {
+                                item = detail::remove_escaped_characters(item);
+                            } catch(const std::invalid_argument &iarg) {
+                                throw CLI::ParseError(iarg.what(), CLI::ExitCodes::InvalidError);
+                            }
+                        }
+                    } else {
+                        if(lineExtension) {
+                            detail::trim(l2);
+                        } else if(!(firstLine && item.empty())) {
+                            item.push_back('\n');
+                        }
+                        lineExtension = false;
+                        firstLine = false;
+                        if(!l2.empty() && l2.back() == '\\') {
+                            lineExtension = true;
+                            l2.pop_back();
+                        }
+                        item += l2;
+                    }
+                }
+                items_buffer = {item};
+            } else if(item.size() > 1 && item.front() == aStart) {
+                for(std::string multiline; item.back() != aEnd && std::getline(input, multiline);) {
+                    detail::trim(multiline);
+                    item += multiline;
+                }
+                if(item.back() == aEnd) {
+                    items_buffer = detail::split_up(item.substr(1, item.length() - 2), aSep);
+                } else {
+                    items_buffer = detail::split_up(item.substr(1, std::string::npos), aSep);
+                }
+            } else if((isDefaultArray || isINIArray) && item.find_first_of(aSep) != std::string::npos) {
+                items_buffer = detail::split_up(item, aSep);
+            } else if((isDefaultArray || isINIArray) && item.find_first_of(' ') != std::string::npos) {
+                items_buffer = detail::split_up(item, '\0');
+            } else {
+                items_buffer = {item};
+            }
+        } else {
+            name = detail::trim_copy(line.substr(0, comment_pos));
+            items_buffer = {"true"};
+        }
+        std::vector<std::string> parents;
+        try {
+            parents = detail::generate_parents(currentSection, name, parentSeparatorChar);
+            detail::process_quoted_string(name);
+            // clean up quotes on the items and check for escaped strings
+            for(auto &it : items_buffer) {
+                detail::process_quoted_string(it, stringQuote, literalQuote);
+            }
+        } catch(const std::invalid_argument &ia) {
+            throw CLI::ParseError(ia.what(), CLI::ExitCodes::InvalidError);
+        }
+
+        if(parents.size() > maximumLayers) {
+            continue;
+        }
+        if(!configSection.empty() && !inSection) {
+            if(parents.empty() || parents.front() != configSection) {
+                continue;
+            }
+            if(configIndex >= 0 && currentSectionIndex != configIndex) {
+                continue;
+            }
+            parents.erase(parents.begin());
+            inSection = true;
+        }
+        auto match = detail::find_matching_config(output, parents, name, allowMultipleDuplicateFields);
+        if(match != output.end()) {
+            if((match->inputs.size() > 1 && items_buffer.size() > 1) || allowMultipleDuplicateFields) {
+                // insert a separator if one is not already present
+                if(!(match->inputs.back().empty() || items_buffer.front().empty() || match->inputs.back() == "%%" ||
+                     items_buffer.front() == "%%")) {
+                    match->inputs.emplace_back("%%");
+                    match->multiline = true;
+                }
+            }
+            match->inputs.insert(match->inputs.end(), items_buffer.begin(), items_buffer.end());
+        } else {
+            output.emplace_back();
+            output.back().parents = std::move(parents);
+            output.back().name = std::move(name);
+            output.back().inputs = std::move(items_buffer);
+        }
+    }
+    if(currentSection != "default") {
+        // insert a section end which is just an empty items_buffer
+        std::string ename;
+        output.emplace_back();
+        output.back().parents = detail::generate_parents(currentSection, ename, parentSeparatorChar);
+        output.back().name = "--";
+        while(output.back().parents.size() > 1) {
+            output.push_back(output.back());
+            output.back().parents.pop_back();
+        }
+    }
+    return output;
+}
+
+CLI11_INLINE std::string &clean_name_string(std::string &name, const std::string &keyChars) {
+    if(name.find_first_of(keyChars) != std::string::npos || (name.front() == '[' && name.back() == ']') ||
+       (name.find_first_of("'`\"\\") != std::string::npos)) {
+        if(name.find_first_of('\'') == std::string::npos) {
+            name.insert(0, 1, '\'');
+            name.push_back('\'');
+        } else {
+            if(detail::has_escapable_character(name)) {
+                name = detail::add_escaped_characters(name);
+            }
+            name.insert(0, 1, '\"');
+            name.push_back('\"');
+        }
+    }
+    return name;
+}
+
+CLI11_INLINE std::string
+ConfigBase::to_config(const App *app, bool default_also, bool write_description, std::string prefix) const {
+    std::stringstream out;
+    std::string commentLead;
+    commentLead.push_back(commentChar);
+    commentLead.push_back(' ');
+
+    std::string commentTest = "#;";
+    commentTest.push_back(commentChar);
+    commentTest.push_back(parentSeparatorChar);
+
+    std::string keyChars = commentTest;
+    keyChars.push_back(literalQuote);
+    keyChars.push_back(stringQuote);
+    keyChars.push_back(arrayStart);
+    keyChars.push_back(arrayEnd);
+    keyChars.push_back(valueDelimiter);
+    keyChars.push_back(arraySeparator);
+
+    std::vector<std::string> groups = app->get_groups();
+    bool defaultUsed = false;
+    groups.insert(groups.begin(), std::string("OPTIONS"));
+
+    for(auto &group : groups) {
+        if(group == "OPTIONS" || group.empty()) {
+            if(defaultUsed) {
+                continue;
+            }
+            defaultUsed = true;
+        }
+        if(write_description && group != "OPTIONS" && !group.empty()) {
+            out << '\n' << commentChar << commentLead << group << " Options\n";
+        }
+        for(const Option *opt : app->get_options({})) {
+            // Only process options that are configurable
+            if(opt->get_configurable()) {
+                if(opt->get_group() != group) {
+                    if(!(group == "OPTIONS" && opt->get_group().empty())) {
+                        continue;
+                    }
+                }
+                std::string single_name = opt->get_single_name();
+                if(single_name.empty()) {
+                    continue;
+                }
+
+                auto results = opt->reduced_results();
+                std::string value =
+                    detail::ini_join(results, arraySeparator, arrayStart, arrayEnd, stringQuote, literalQuote);
+
+                bool isDefault = false;
+                if(value.empty() && default_also) {
+                    if(!opt->get_default_str().empty()) {
+                        value = detail::convert_arg_for_ini(opt->get_default_str(), stringQuote, literalQuote, false);
+                    } else if(opt->get_expected_min() == 0) {
+                        value = "false";
+                    } else if(opt->get_run_callback_for_default() || !opt->get_required()) {
+                        value = "\"\"";  // empty string default value
+                    } else {
+                        value = "\"<REQUIRED>\"";
+                    }
+                    isDefault = true;
+                }
+
+                if(!value.empty()) {
+                    if(!opt->get_fnames().empty()) {
+                        try {
+                            value = opt->get_flag_value(single_name, value);
+                        } catch(const CLI::ArgumentMismatch &) {
+                            bool valid{false};
+                            for(const auto &test_name : opt->get_fnames()) {
+                                try {
+                                    value = opt->get_flag_value(test_name, value);
+                                    single_name = test_name;
+                                    valid = true;
+                                } catch(const CLI::ArgumentMismatch &) {
+                                    continue;
+                                }
+                            }
+                            if(!valid) {
+                                value = detail::ini_join(
+                                    opt->results(), arraySeparator, arrayStart, arrayEnd, stringQuote, literalQuote);
+                            }
+                        }
+                    }
+                    if(write_description && opt->has_description()) {
+                        if(out.tellp() != std::streampos(0)) {
+                            out << '\n';
+                        }
+                        out << commentLead << detail::fix_newlines(commentLead, opt->get_description()) << '\n';
+                    }
+                    clean_name_string(single_name, keyChars);
+
+                    std::string name = prefix + single_name;
+                    if(commentDefaultsBool && isDefault) {
+                        name = commentChar + name;
+                    }
+                    out << name << valueDelimiter << value << '\n';
+                }
+            }
+        }
+    }
+
+    auto subcommands = app->get_subcommands({});
+    for(const App *subcom : subcommands) {
+        if(subcom->get_name().empty()) {
+            if(!default_also && (subcom->count_all() == 0)) {
+                continue;
+            }
+            if(write_description && !subcom->get_group().empty()) {
+                out << '\n' << commentLead << subcom->get_group() << " Options\n";
+            }
+            /*if (!prefix.empty() || app->get_parent() == nullptr) {
+                out << '[' << prefix << "___"<< subcom->get_group() << "]\n";
+            } else {
+                std::string subname = app->get_name() + parentSeparatorChar + "___"+subcom->get_group();
+                const auto *p = app->get_parent();
+                while(p->get_parent() != nullptr) {
+                    subname = p->get_name() + parentSeparatorChar +subname;
+                    p = p->get_parent();
+                }
+                out << '[' << subname << "]\n";
+            }
+            */
+            out << to_config(subcom, default_also, write_description, prefix);
+        }
+    }
+
+    for(const App *subcom : subcommands) {
+        if(!subcom->get_name().empty()) {
+            if(!default_also && (subcom->count_all() == 0)) {
+                continue;
+            }
+            std::string subname = subcom->get_name();
+            clean_name_string(subname, keyChars);
+
+            if(subcom->get_configurable() && (default_also || app->got_subcommand(subcom))) {
+                if(!prefix.empty() || app->get_parent() == nullptr) {
+
+                    out << '[' << prefix << subname << "]\n";
+                } else {
+                    std::string appname = app->get_name();
+                    clean_name_string(appname, keyChars);
+                    subname = appname + parentSeparatorChar + subname;
+                    const auto *p = app->get_parent();
+                    while(p->get_parent() != nullptr) {
+                        std::string pname = p->get_name();
+                        clean_name_string(pname, keyChars);
+                        subname = pname + parentSeparatorChar + subname;
+                        p = p->get_parent();
+                    }
+                    out << '[' << subname << "]\n";
+                }
+                out << to_config(subcom, default_also, write_description, "");
+            } else {
+                out << to_config(subcom, default_also, write_description, prefix + subname + parentSeparatorChar);
+            }
+        }
+    }
+
+    if(write_description && !out.str().empty()) {
+        std::string outString =
+            commentChar + commentLead + detail::fix_newlines(commentChar + commentLead, app->get_description()) + '\n';
+        return outString + out.str();
+    }
+    return out.str();
+}
+
+
+
+
+
+
+CLI11_INLINE std::string
+Formatter::make_group(std::string group, bool is_positional, std::vector<const Option *> opts) const {
+    std::stringstream out;
+
+    out << "\n" << group << ":\n";
+    for(const Option *opt : opts) {
+        out << make_option(opt, is_positional);
+    }
+
+    return out.str();
+}
+
+CLI11_INLINE std::string Formatter::make_positionals(const App *app) const {
+    std::vector<const Option *> opts =
+        app->get_options([](const Option *opt) { return !opt->get_group().empty() && opt->get_positional(); });
+
+    if(opts.empty())
+        return {};
+
+    return make_group(get_label("POSITIONALS"), true, opts);
+}
+
+CLI11_INLINE std::string Formatter::make_groups(const App *app, AppFormatMode mode) const {
+    std::stringstream out;
+    std::vector<std::string> groups = app->get_groups();
+
+    // Options
+    for(const std::string &group : groups) {
+        std::vector<const Option *> opts = app->get_options([app, mode, &group](const Option *opt) {
+            return opt->get_group() == group                     // Must be in the right group
+                   && opt->nonpositional()                       // Must not be a positional
+                   && (mode != AppFormatMode::Sub                // If mode is Sub, then
+                       || (app->get_help_ptr() != opt            // Ignore help pointer
+                           && app->get_help_all_ptr() != opt));  // Ignore help all pointer
+        });
+        if(!group.empty() && !opts.empty()) {
+            out << make_group(group, false, opts);
+
+            // Removed double newline between groups for consistency of help text
+            // if(group != groups.back())
+            //    out << "\n";
+        }
+    }
+
+    return out.str();
+}
+
+CLI11_INLINE std::string Formatter::make_description(const App *app) const {
+    std::string desc = app->get_description();
+    auto min_options = app->get_require_option_min();
+    auto max_options = app->get_require_option_max();
+
+    if(app->get_required()) {
+        desc += " " + get_label("REQUIRED") + " ";
+    }
+
+    if(min_options > 0) {
+        if(max_options == min_options) {
+            desc += " \n[Exactly " + std::to_string(min_options) + " of the following options are required]";
+        } else if(max_options > 0) {
+            desc += " \n[Between " + std::to_string(min_options) + " and " + std::to_string(max_options) +
+                    " of the following options are required]";
+        } else {
+            desc += " \n[At least " + std::to_string(min_options) + " of the following options are required]";
+        }
+    } else if(max_options > 0) {
+        desc += " \n[At most " + std::to_string(max_options) + " of the following options are allowed]";
+    }
+
+    return (!desc.empty()) ? desc + "\n\n" : std::string{};
+}
+
+CLI11_INLINE std::string Formatter::make_usage(const App *app, std::string name) const {
+    std::string usage = app->get_usage();
+    if(!usage.empty()) {
+        return usage + "\n\n";
+    }
+
+    std::stringstream out;
+    out << '\n';
+
+    if(name.empty())
+        out << get_label("Usage") << ':';
+    else
+        out << name;
+
+    std::vector<std::string> groups = app->get_groups();
+
+    // Print an Options badge if any options exist
+    std::vector<const Option *> non_pos_options =
+        app->get_options([](const Option *opt) { return opt->nonpositional(); });
+    if(!non_pos_options.empty())
+        out << " [" << get_label("OPTIONS") << "]";
+
+    // Positionals need to be listed here
+    std::vector<const Option *> positionals = app->get_options([](const Option *opt) { return opt->get_positional(); });
+
+    // Print out positionals if any are left
+    if(!positionals.empty()) {
+        // Convert to help names
+        std::vector<std::string> positional_names(positionals.size());
+        std::transform(positionals.begin(), positionals.end(), positional_names.begin(), [this](const Option *opt) {
+            return make_option_usage(opt);
+        });
+
+        out << " " << detail::join(positional_names, " ");
+    }
+
+    // Add a marker if subcommands are expected or optional
+    if(!app->get_subcommands(
+               [](const CLI::App *subc) { return ((!subc->get_disabled()) && (!subc->get_name().empty())); })
+            .empty()) {
+        out << ' ' << (app->get_require_subcommand_min() == 0 ? "[" : "")
+            << get_label(app->get_require_subcommand_max() < 2 || app->get_require_subcommand_min() > 1 ? "SUBCOMMAND"
+                                                                                                        : "SUBCOMMANDS")
+            << (app->get_require_subcommand_min() == 0 ? "]" : "");
+    }
+
+    out << "\n\n";
+
+    return out.str();
+}
+
+CLI11_INLINE std::string Formatter::make_footer(const App *app) const {
+    std::string footer = app->get_footer();
+    if(footer.empty()) {
+        return std::string{};
+    }
+    return '\n' + footer + "\n\n";
+}
+
+CLI11_INLINE std::string Formatter::make_help(const App *app, std::string name, AppFormatMode mode) const {
+    // This immediately forwards to the make_expanded method. This is done this way so that subcommands can
+    // have overridden formatters
+    if(mode == AppFormatMode::Sub)
+        return make_expanded(app, mode);
+
+    std::stringstream out;
+    if((app->get_name().empty()) && (app->get_parent() != nullptr)) {
+        if(app->get_group() != "SUBCOMMANDS") {
+            out << app->get_group() << ':';
+        }
+    }
+
+    detail::streamOutAsParagraph(
+        out, make_description(app), description_paragraph_width_, "");  // Format description as paragraph
+    out << make_usage(app, name);
+    out << make_positionals(app);
+    out << make_groups(app, mode);
+    out << make_subcommands(app, mode);
+    detail::streamOutAsParagraph(out, make_footer(app), footer_paragraph_width_);  // Format footer as paragraph
+
+    return out.str();
+}
+
+CLI11_INLINE std::string Formatter::make_subcommands(const App *app, AppFormatMode mode) const {
+    std::stringstream out;
+
+    std::vector<const App *> subcommands = app->get_subcommands({});
+
+    // Make a list in definition order of the groups seen
+    std::vector<std::string> subcmd_groups_seen;
+    for(const App *com : subcommands) {
+        if(com->get_name().empty()) {
+            if(!com->get_group().empty() && com->get_group().front() != '+') {
+                out << make_expanded(com, mode);
+            }
+            continue;
+        }
+        std::string group_key = com->get_group();
+        if(!group_key.empty() &&
+           std::find_if(subcmd_groups_seen.begin(), subcmd_groups_seen.end(), [&group_key](std::string a) {
+               return detail::to_lower(a) == detail::to_lower(group_key);
+           }) == subcmd_groups_seen.end())
+            subcmd_groups_seen.push_back(group_key);
+    }
+
+    // For each group, filter out and print subcommands
+    for(const std::string &group : subcmd_groups_seen) {
+        out << '\n' << group << ":\n";
+        std::vector<const App *> subcommands_group = app->get_subcommands(
+            [&group](const App *sub_app) { return detail::to_lower(sub_app->get_group()) == detail::to_lower(group); });
+        for(const App *new_com : subcommands_group) {
+            if(new_com->get_name().empty())
+                continue;
+            if(mode != AppFormatMode::All) {
+                out << make_subcommand(new_com);
+            } else {
+                out << new_com->help(new_com->get_name(), AppFormatMode::Sub);
+                out << '\n';
+            }
+        }
+    }
+
+    return out.str();
+}
+
+CLI11_INLINE std::string Formatter::make_subcommand(const App *sub) const {
+    std::stringstream out;
+    std::string name = "  " + sub->get_display_name(true) + (sub->get_required() ? " " + get_label("REQUIRED") : "");
+
+    out << std::setw(static_cast<int>(column_width_)) << std::left << name;
+    detail::streamOutAsParagraph(
+        out, sub->get_description(), right_column_width_, std::string(column_width_, ' '), true);
+    out << '\n';
+    return out.str();
+}
+
+CLI11_INLINE std::string Formatter::make_expanded(const App *sub, AppFormatMode mode) const {
+    std::stringstream out;
+    out << sub->get_display_name(true) << '\n';
+
+    detail::streamOutAsParagraph(
+        out, make_description(sub), description_paragraph_width_, "  ");  // Format description as paragraph
+
+    if(sub->get_name().empty() && !sub->get_aliases().empty()) {
+        detail::format_aliases(out, sub->get_aliases(), column_width_ + 2);
+    }
+
+    out << make_positionals(sub);
+    out << make_groups(sub, mode);
+    out << make_subcommands(sub, mode);
+    detail::streamOutAsParagraph(out, make_footer(sub), footer_paragraph_width_);  // Format footer as paragraph
+
+    out << '\n';
+    return out.str();
+}
+
+CLI11_INLINE std::string Formatter::make_option(const Option *opt, bool is_positional) const {
+    std::stringstream out;
+    if(is_positional) {
+        const std::string left = "  " + make_option_name(opt, true) + make_option_opts(opt);
+        const std::string desc = make_option_desc(opt);
+        out << std::setw(static_cast<int>(column_width_)) << std::left << left;
+
+        if(!desc.empty()) {
+            bool skipFirstLinePrefix = true;
+            if(left.length() >= column_width_) {
+                out << '\n';
+                skipFirstLinePrefix = false;
+            }
+            detail::streamOutAsParagraph(
+                out, desc, right_column_width_, std::string(column_width_, ' '), skipFirstLinePrefix);
+        }
+    } else {
+        const std::string namesCombined = make_option_name(opt, false);
+        const std::string opts = make_option_opts(opt);
+        const std::string desc = make_option_desc(opt);
+
+        // Split all names at comma and sort them into short names and long names
+        const auto names = detail::split(namesCombined, ',');
+        std::vector<std::string> vshortNames;
+        std::vector<std::string> vlongNames;
+        std::for_each(names.begin(), names.end(), [&vshortNames, &vlongNames](const std::string &name) {
+            if(name.find("--", 0) != std::string::npos)
+                vlongNames.push_back(name);
+            else
+                vshortNames.push_back(name);
+        });
+
+        // Assemble short and long names
+        std::string shortNames = detail::join(vshortNames, ", ");
+        std::string longNames = detail::join(vlongNames, ", ");
+
+        // Calculate setw sizes
+        const auto shortNamesColumnWidth = static_cast<int>(column_width_ / 3);  // 33% left for short names
+        const auto longNamesColumnWidth = static_cast<int>(std::ceil(
+            static_cast<float>(column_width_) / 3.0f * 2.0f));  // 66% right for long names and options, ceil result
+        int shortNamesOverSize = 0;
+
+        // Print short names
+        if(shortNames.length() > 0) {
+            shortNames = "  " + shortNames;  // Indent
+            if(longNames.length() == 0 && opts.length() > 0)
+                shortNames += opts;  // Add opts if only short names and no long names
+            if(longNames.length() > 0)
+                shortNames += ",";
+            if(static_cast<int>(shortNames.length()) >= shortNamesColumnWidth) {
+                shortNames += " ";
+                shortNamesOverSize = static_cast<int>(shortNames.length()) - shortNamesColumnWidth;
+            }
+            out << std::setw(shortNamesColumnWidth) << std::left << shortNames;
+        } else {
+            out << std::setw(shortNamesColumnWidth) << std::left << "";
+        }
+
+        // Adjust long name column width in case of short names column reaching into long names column
+        shortNamesOverSize =
+            (std::min)(shortNamesOverSize, longNamesColumnWidth);  // Prevent negative result with unsigned integers
+        const auto adjustedLongNamesColumnWidth = longNamesColumnWidth - shortNamesOverSize;
+
+        // Print long names
+        if(longNames.length() > 0) {
+            if(opts.length() > 0)
+                longNames += opts;
+            if(static_cast<int>(longNames.length()) >= adjustedLongNamesColumnWidth)
+                longNames += " ";
+
+            out << std::setw(adjustedLongNamesColumnWidth) << std::left << longNames;
+        } else {
+            out << std::setw(adjustedLongNamesColumnWidth) << std::left << "";
+        }
+
+        if(!desc.empty()) {
+            bool skipFirstLinePrefix = true;
+            if(out.str().length() > column_width_) {
+                out << '\n';
+                skipFirstLinePrefix = false;
+            }
+            detail::streamOutAsParagraph(
+                out, desc, right_column_width_, std::string(column_width_, ' '), skipFirstLinePrefix);
+        }
+    }
+
+    out << '\n';
+    return out.str();
+}
+
+CLI11_INLINE std::string Formatter::make_option_name(const Option *opt, bool is_positional) const {
+    if(is_positional)
+        return opt->get_name(true, false);
+
+    return opt->get_name(false, true);
+}
+
+CLI11_INLINE std::string Formatter::make_option_opts(const Option *opt) const {
+    std::stringstream out;
+
+    if(!opt->get_option_text().empty()) {
+        out << " " << opt->get_option_text();
+    } else {
+        if(opt->get_type_size() != 0) {
+            if(!opt->get_type_name().empty())
+                out << " " << get_label(opt->get_type_name());
+            if(!opt->get_default_str().empty())
+                out << " [" << opt->get_default_str() << "] ";
+            if(opt->get_expected_max() == detail::expected_max_vector_size)
+                out << " ...";
+            else if(opt->get_expected_min() > 1)
+                out << " x " << opt->get_expected();
+
+            if(opt->get_required())
+                out << " " << get_label("REQUIRED");
+        }
+        if(!opt->get_envname().empty())
+            out << " (" << get_label("Env") << ":" << opt->get_envname() << ")";
+        if(!opt->get_needs().empty()) {
+            out << " " << get_label("Needs") << ":";
+            for(const Option *op : opt->get_needs())
+                out << " " << op->get_name();
+        }
+        if(!opt->get_excludes().empty()) {
+            out << " " << get_label("Excludes") << ":";
+            for(const Option *op : opt->get_excludes())
+                out << " " << op->get_name();
+        }
+    }
+    return out.str();
+}
+
+CLI11_INLINE std::string Formatter::make_option_desc(const Option *opt) const { return opt->get_description(); }
+
+CLI11_INLINE std::string Formatter::make_option_usage(const Option *opt) const {
+    // Note that these are positionals usages
+    std::stringstream out;
+    out << make_option_name(opt, true);
+    if(opt->get_expected_max() >= detail::expected_max_vector_size)
+        out << "...";
+    else if(opt->get_expected_max() > 1)
+        out << "(" << opt->get_expected() << "x)";
+
+    return opt->get_required() ? out.str() : "[" + out.str() + "]";
+}
+
+
+} // namespace CLI
diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 218da41e8..117cc904c 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -5,29 +5,42 @@
 #include "colvargrid.h"
 #include "colvargrid_integrate.h"
 #include "colvarproxy.h"
-
+#include "CLI11.hpp"
 
 int main(int argc, char *argv[])
 {
-    bool weighted = true;
-    bool save_divergence = false; // For testing: need to uncomment lines and put divergence back in public
+    bool weighted = false;
+    bool debug = false;
     int itmax = 1000;
     cvm::real err;
     cvm::real tol = 2e-3;
-    if (argc < 2)
-    {
-        std::cerr << "\n\nOne argument needed: gradient multicol file name.\n";
-        return 1;
-    }
-    colvarproxy *proxy = new colvarproxy();
-    proxy->colvars = new colvarmodule(proxy); // This could be omitted if we used the colvarproxy_stub class
 
-    std::string gradfile(argv[1]);
+    std::string gradfile;
     std::string countfile;
+
+    CLI::App app("Colvars gradient grid integrator");
+
+    app.add_option("gradfile", gradfile, "Gradient multicol file name")
+        ->required()
+        ->check(CLI::ExistingFile);
+
+    app.add_option("countfile", countfile, "Count file name");
+    app.add_flag("--weighted,!--unweighted", weighted, "Enable or disable weighting")
+        ->default_val(weighted);
+
+    app.add_option("--tol", tol, "Tolerance value");
+    app.add_option("--itmax", itmax, "Maximum iterations");
+    app.add_flag("--debug", debug, "Write debugging output and files");
+
+    CLI11_PARSE(app, argc, argv);
+
+    // (Moved after parsing so we don't allocate memory if help/error is printed)
+    colvarproxy *proxy = new colvarproxy();
+    proxy->colvars = new colvarmodule(proxy);
     std::shared_ptr<colvar_grid_count> count_ptr;
 
-    // Look for matching count file
-    if (argc == 2)
+    // Deduce countfile if not provided by user
+    if (countfile.empty())
     {
         size_t pos = gradfile.rfind(std::string(".czar.grad"));
         if (pos != std::string::npos)
@@ -43,10 +56,6 @@ int main(int argc, char *argv[])
             }
         }
     }
-    else if (argc > 2)
-    {
-        countfile = argv[2];
-    }
 
     if (countfile.size())
     {
@@ -61,42 +70,30 @@ int main(int argc, char *argv[])
                 cvm::error("Error reading count grid.");
                 return cvm::get_error();
             }
+            if (debug) count_ptr->write_multicol("counts.dat");
         }
     }
 
-    count_ptr->write_multicol("counts.dat");
-
     std::cout << "Reading gradient file " << gradfile << std::endl;
     std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile, count_ptr);
-    // std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile);
 
-    if (!grad_ptr || grad_ptr->nd == 0)
+    if (!grad_ptr || grad_ptr->nd == 0 || grad_ptr->nd != grad_ptr->multiplicity() || cvm::get_error() != COLVARS_OK)
     {
         // catch constructor failure
         cvm::error("Error reading gradient grid.");
         return cvm::get_error();
     }
 
-    grad_ptr->write_multicol("gradient_in.dat");
+    if (debug) grad_ptr->write_multicol("gradient_in.dat");
 
     colvargrid_integrate fes(grad_ptr, weighted);
     fes.integrate(itmax, tol, err, true);
     fes.set_zero_minimum();
     if (fes.num_variables() < 3)
     {
-        if (weighted)
-        {
-            fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
-            std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
-        }
-        else
-        {
-            fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
-            std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
-        }
-    }
-    else
-    {
+        std::cout << "\nWriting integrated fes in multicol format to " + gradfile + ".int\n";
+        fes.write_multicol(std::string(gradfile + ".int"), "integrated fes");
+    } else {
         // Write 3D grids to more convenient DX format
         std::cout << "\nWriting integrated free energy in OpenDX format to " + gradfile + ".int.dx\n";
         fes.write_opendx(std::string(gradfile + ".int.dx"), "integrated free energy");
diff --git a/src/colvarbias_alb.h b/src/colvarbias_alb.h
index 4d16a4e7e..6fff0237d 100644
--- a/src/colvarbias_alb.h
+++ b/src/colvarbias_alb.h
@@ -59,10 +59,10 @@ class colvarbias_alb : public colvarbias {
   /// \brief how quickly to change the coupling constant
   std::vector<cvm::real> coupling_rate;
 
-  // \brief if we're equilibrating our estimates or collecting data
+  /// \brief if we're equilibrating our estimates or collecting data
   bool b_equilibration;
 
-  // \brief If the coupling range should be increased
+  /// \brief If the coupling range should be increased
   bool b_hard_coupling_range;
 
 
diff --git a/src/colvargrid_def.h b/src/colvargrid_def.h
index 96075e1ff..45c45de22 100644
--- a/src/colvargrid_def.h
+++ b/src/colvargrid_def.h
@@ -367,6 +367,10 @@ std::istream & colvar_grid<T>::read_multicol(std::istream &is, bool add)
     }
   }
 
+  // Possible improvement:
+  // - read line by line to ensure that layout is compatible with stated multiplicity
+  // - detect end of file when not remapping
+
   if ( remap ) {
     // re-grid data
     while (is.good()) {
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 2a26833f1..84c643792 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -58,11 +58,11 @@ class colvargrid_integrate : public colvar_grid_scalar {
   /// \brief Flag requesting the use of a smoothed version of the gradient (default: false)
   bool b_smoothed;
 
-  // \brief Computes all the relative positions of objects necessary to calculate the laplacian at a
+  /// \brief Computes all the relative positions of objects necessary to calculate the laplacian at a
   // specific point
   void prepare_laplacian_stencils();
 
-  // \brief Computes all the relative positions to calculate the divergence at a specific point
+  /// \brief Computes all the relative positions to calculate the divergence at a specific point
   void prepare_divergence_stencils();
 
   void prepare_calculations();

From de8fdc8e9fa3dee7496d2f380f344370b068a79e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Wed, 17 Dec 2025 19:56:17 +0100
Subject: [PATCH 066/160] Cast integers to cvm::real before division

---
 src/colvargrid_integrate.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 379881bbc..9a642e9d8 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1056,11 +1056,11 @@ void colvargrid_integrate::get_regularized_grad(std::vector<cvm::real> &F, std::
 {
   size_t count = gradients->samples->value(ix);
   gradients->vector_value(ix, F);
-  float multiplier = 1;
+  cvm::real multiplier = 1.;
   if (count < min_count_F) {
     multiplier = 0;
   } else if (count < max_count_F) {
-    multiplier = (count - min_count_F) / (max_count_F - min_count_F);
+    multiplier = static_cast<cvm::real>(count - min_count_F) / static_cast<cvm::real>(max_count_F - min_count_F);
   }
   for (size_t i = 0; i < nd; i++) {
     F[i] = multiplier * F[i];

From ac63ac5b90cb7fae821a1b74aad2699aedecbc69 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 10:14:38 +0100
Subject: [PATCH 067/160] delete useless imports

---
 src/colvargrid_integrate.h | 2 --
 1 file changed, 2 deletions(-)

diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 84c643792..5a175477f 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -1,8 +1,6 @@
 #ifndef COLVARGRID_INTEGRATE_H
 #define COLVARGRID_INTEGRATE_H
 
-#include <iostream>
-#include <utility>
 
 #include "colvargrid.h"
 

From f56e4e45b9a627114707649efc39219408cb6aa7 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 11:26:43 +0100
Subject: [PATCH 068/160] add more details to the documentation

---
 doc/colvars-refman-main.tex | 9 ++++++---
 1 file changed, 6 insertions(+), 3 deletions(-)

diff --git a/doc/colvars-refman-main.tex b/doc/colvars-refman-main.tex
index cd04f7146..5c7658409 100644
--- a/doc/colvars-refman-main.tex
+++ b/doc/colvars-refman-main.tex
@@ -5990,9 +5990,12 @@
     \begin{equation}
       \nabla\cdot \theta \nabla A_t = \nabla \cdot G_t.
     \end{equation}
-  With $\theta$, the weights, corresponding to how much an area has been visited during the simulation. Doing so, the
-  most visited cells which corresponds to the cells where the gradient is the best known have more importance in the
-  free energy calculation.
+  With $\theta$, the weights, corresponding to how much an area has been visited during the simulation. The weights values
+  are all strictly superior to 0 so the problem is well-posed. For any cell with zero visits, its weight is assigned to
+  the value corresponding to the 10th percentile of the visit-count distribution. Moreover, visit counts are capped at
+  the 50th percentile measured from the upper tail (i.e., the 50th percentile from the lower tail). The choice of the
+  percentile is hard code. The goal is that the most visited cells which corresponds to the cells where the gradient is
+  the best known have more importance in the free energy calculation.
   }
 \end{itemize}
 

From eb1a65ae53148b0e5b65e9bd0c21d1d3ca57927a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Mon, 12 Jan 2026 14:42:51 +0100
Subject: [PATCH 069/160] Cleanup after PR review

Thanks Haochuan for the feedback.
---
 colvartools/poisson_integrator.cpp |  1 -
 src/colvargrid_integrate.cpp       | 22 ++++------------------
 src/colvargrid_integrate.h         |  2 +-
 3 files changed, 5 insertions(+), 20 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 117cc904c..de76c829a 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -1,6 +1,5 @@
 #include <iostream>
 #include <fstream>
-#include <sys/stat.h>
 
 #include "colvargrid.h"
 #include "colvargrid_integrate.h"
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 9a642e9d8..eb62f074d 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -3,20 +3,6 @@
 #include <iomanip>
 #include <iostream>
 
-// Helper function to print vector<int>
-std::string vec_to_string(const std::vector<int> &vec)
-{
-  std::ostringstream oss;
-  oss << "[";
-  for (size_t i = 0; i < vec.size(); ++i) {
-    oss << vec[i];
-    if (i < vec.size() - 1)
-      oss << ", ";
-  }
-  oss << "]";
-  return oss.str();
-};
-
 colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
                                            std::shared_ptr<colvar_grid_gradient> gradients_in,
                                            bool weighted_in)
@@ -941,14 +927,14 @@ void colvargrid_integrate::prepare_laplacian_stencils()
       std::vector<int> binary = convert_base_two(weights_to_average_relative_pos, nd - 1);
       weight_stencil[2 * dim][weights_to_average_relative_pos].resize(nd);
       weight_stencil[2 * dim + 1][weights_to_average_relative_pos].resize(nd);
-      int off_set = 0;
+      int offset = 0;
       for (size_t k = 0; k < nd; k++) {
         if (k != dim) {
-          weight_stencil[2 * dim][weights_to_average_relative_pos][k] = binary[k + off_set];
+          weight_stencil[2 * dim][weights_to_average_relative_pos][k] = binary[k + offset];
           weight_stencil[2 * dim + 1][weights_to_average_relative_pos][k] =
-              binary[k + off_set];
+              binary[k + offset];
         } else {
-          off_set = -1;
+          offset = -1;
           weight_stencil[2 * dim][weights_to_average_relative_pos][dim] = 0;
           weight_stencil[2 * dim + 1][weights_to_average_relative_pos][dim] = 1;
         }
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 5a175477f..fe03eba3b 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -72,7 +72,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
   bool weighted = false;
   bool precompute = true;
 
-  colvar_grid_scalar* computation_grid;
+  colvar_grid_scalar* computation_grid = nullptr;
   std::vector<cvm::real> div_border_supplement;
 
   std::vector<int> computation_nx;

From 5a9e729065116d29907d9aee0dac6b7685eec68a Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 12 Jan 2026 17:32:52 +0100
Subject: [PATCH 070/160] prevent div calculation before preparations

---
 src/colvargrid_integrate.cpp | 1 +
 src/colvargrid_integrate.h   | 4 ++++
 2 files changed, 5 insertions(+)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index eb62f074d..dfa049afc 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1022,6 +1022,7 @@ void colvargrid_integrate::prepare_calculations()
       }
     }
   }
+  is_calculations_prepared = true;
 }
 
 cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix)
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index fe03eba3b..b6522a480 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -45,6 +45,8 @@ class colvargrid_integrate : public colvar_grid_scalar {
   void set_weighted_div();
 
   void set_div(){
+    if (!is_calculations_prepared)
+      prepare_calculations();
     if (weighted) set_weighted_div();
     else set_unweighted_div();
   };
@@ -106,6 +108,8 @@ class colvargrid_integrate : public colvar_grid_scalar {
   /// sets itself to number of available OpenMP threads
   size_t m_num_threads = 1;
 
+  bool is_calculations_prepared = false;
+
   // Get G at a specific point where G is the gradient F if there is enough observation else it's F
   // multiplied by a coefficient < 1
   void get_regularized_grad(std::vector<cvm::real> &F, std::vector<int> &ix);

From ec90c1ba4ab22d895db5e405894b9fcc5ec19540 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 12 Jan 2026 17:40:53 +0100
Subject: [PATCH 071/160] restore use import of sys/stat.h

---
 colvartools/poisson_integrator.cpp | 1 +
 1 file changed, 1 insertion(+)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index de76c829a..117cc904c 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -1,5 +1,6 @@
 #include <iostream>
 #include <fstream>
+#include <sys/stat.h>
 
 #include "colvargrid.h"
 #include "colvargrid_integrate.h"

From 5436ca9c9845329337fe5d8c5a8ddebd1802aa0b Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 12 Jan 2026 18:01:23 +0100
Subject: [PATCH 072/160] optimize code thanks to HanatoK's recommendations

---
 src/colvargrid_integrate.cpp | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index dfa049afc..4fb3a4db2 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -317,7 +317,7 @@ void colvargrid_integrate::update_weighted_div_local(const std::vector<int> &ix0
 {
   const size_t linear_index = computation_grid->address(ix0);
   cvm::real div_at_point = 0;
-  for (std::vector<int> surrounding_point_relative_position :
+  for (const std::vector<int>& surrounding_point_relative_position :
        surrounding_points_relative_positions) {
     std::vector<int> surrounding_point_coordinates = ix0;
     std::vector<cvm::real> gradient_at_surrounding_point(nd, 0);
@@ -330,7 +330,7 @@ void colvargrid_integrate::update_weighted_div_local(const std::vector<int> &ix0
     cvm::real weight = regularized_weights[gradients->address(surrounding_point_coordinates)];
 
     for (size_t i = 0; i < nd; i++) {
-      div_at_point += pow(-1, surrounding_point_relative_position[i] + 1) *
+      div_at_point +=  (((surrounding_point_relative_position[i] & 1) << 1) - 1) *
                       gradient_at_surrounding_point[i] * weight / widths[i];
     }
   }
@@ -1053,7 +1053,7 @@ void colvargrid_integrate::get_regularized_grad(std::vector<cvm::real> &F, std::
     F[i] = multiplier * F[i];
   }
 }
-
+// TODO: check if there's not a more optimized version avoiding push_back calls
 std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_gradient(
     std::vector<int> ghost_point_coordinates)
 {
@@ -1071,12 +1071,13 @@ std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_grad
     }
   }
   // Find the positions of the gradients to average
+  size_t nb_averaged_gradients = static_cast<int>(cvm::integer_power(2, static_cast<int>(directions_to_average_along.size())));
   std::vector<std::vector<int>> gradients_to_average_relative_positions;
   if (directions_to_average_along.size() == 0) {
     std::vector<int> zero_vector(nd, 0);
     gradients_to_average_relative_positions.push_back(zero_vector);
   } else {
-    for (int i = 0; i < pow(2, directions_to_average_along.size()); i++) {
+    for (int i = 0; i < nb_averaged_gradients; i++) {
       std::vector<int> gradient_to_average_relative_position(nd, 0);
       std::vector<int> binary = convert_base_two(i, directions_to_average_along.size());
       for (size_t bit_position = 0; bit_position < directions_to_average_along.size();

From 83937db53ab34a303e6cf1650617ca1def9564de Mon Sep 17 00:00:00 2001
From: HanatoK <summersnow9403@gmail.com>
Date: Mon, 12 Jan 2026 11:47:52 -0600
Subject: [PATCH 073/160] fix: change the type of nb_averaged_gradients from
 size_t to int

Fix the compilation error of comparing signed and unsigned integers.
---
 src/colvargrid_integrate.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 4fb3a4db2..7fefc6cd5 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -1071,7 +1071,7 @@ std::vector<cvm::real> colvargrid_integrate::compute_averaged_border_normal_grad
     }
   }
   // Find the positions of the gradients to average
-  size_t nb_averaged_gradients = static_cast<int>(cvm::integer_power(2, static_cast<int>(directions_to_average_along.size())));
+  const int nb_averaged_gradients = static_cast<int>(cvm::integer_power(2, static_cast<int>(directions_to_average_along.size())));
   std::vector<std::vector<int>> gradients_to_average_relative_positions;
   if (directions_to_average_along.size() == 0) {
     std::vector<int> zero_vector(nd, 0);

From c1e5057a3028489aec876cfd2a6829f57d21bf02 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 22 Jan 2026 15:34:45 +0100
Subject: [PATCH 074/160] optimize code thanks to HanatoK's recommendations

---
 src/colvargrid_integrate.cpp | 6 ++++--
 1 file changed, 4 insertions(+), 2 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 7fefc6cd5..f26a07b00 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -993,8 +993,10 @@ void colvargrid_integrate::prepare_calculations()
       cvm::real multiplicity = laplacian_stencil.size();
       // Precalculation of the laplacian coefficient
       cvm::real diagonal_coeff;
+      size_t coeff_address;
       for (std::vector<int> ix = computation_grid->new_index(); computation_grid->index_ok(ix);
            computation_grid->incr(ix)) {
+        coeff_address = computation_grid->address(ix) * multiplicity;
         diagonal_coeff = 0;
         for (size_t i = 0; i < laplacian_stencil.size() - 1; i++) {
           std::vector<int> neighbor_relative_position = laplacian_stencil[i];
@@ -1014,10 +1016,10 @@ void colvargrid_integrate::prepare_calculations()
             coefficient += regularized_weights[gradients->address(weight_coordinate)];
           }
           coefficient *= weight_counts[i];
-          laplacian_coefficients[computation_grid->address(ix) * multiplicity + i] += coefficient;
+          laplacian_coefficients[coeff_address + i] += coefficient;
           diagonal_coeff += coefficient;
         }
-        laplacian_coefficients[computation_grid->address(ix) * multiplicity + (2 * nd)] +=
+        laplacian_coefficients[coeff_address + (2 * nd)] +=
             -diagonal_coeff;
       }
     }

From 547f47613ad524652906793b1e853d30f74a7374 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 10 Dec 2025 17:01:16 +0100
Subject: [PATCH 075/160] update tests

---
 .../036_angle_dihedral_eABF/AutoDiff/test.colvars.traj        | 4 ++--
 namd/tests/library/036_angle_dihedral_eABF/namd-version.txt   | 2 +-
 .../036_bis_angle_dihedral_eABF_weighted/namd-version.txt     | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj
index cde92de6f..ab40d1a15 100644
--- a/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/036_angle_dihedral_eABF/AutoDiff/test.colvars.traj
@@ -2,11 +2,11 @@
            0    9.68498695196423e+01  9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
            1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
            2    9.68757080849052e+01  9.68498715581250e+01  2.15666830315912e+00 -4.10437371285550e-01   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
-           3    9.68756317761975e+01  9.68498789522738e+01  1.42946219061576e+00 -1.12932680567192e+00   4.82565768751291e+01  1.87478270630399e-01 -9.44920267661193e-02 
+           3    9.68756317761975e+01  9.68498789522738e+01  1.42946219061576e+00 -1.12932680567192e+00   4.82565768751291e+01  1.87478270630399e-01 -9.44920267661192e-02 
            4    9.68568909333887e+01  9.68498898962138e+01 -7.91072450092909e-01 -1.48669235332586e+00   4.81501282543815e+01  2.91835184795672e-01 -1.67450822965037e-01 
            5    9.68299132735463e+01  9.68498988756793e+01 -3.31423829772734e+00 -1.32847786330728e+00   4.80499451039126e+01  4.19428978504454e-01 -2.51336618665928e-01 
            6    9.68210578652899e+01  9.68498996248789e+01 -2.86570425397401e+00  0.00000000000000e+00   4.79483471630285e+01  5.72126917028861e-01  0.00000000000000e+00 
            7    9.68405316245380e+01  9.68498932576595e+01  1.93553659975523e+00  2.86570425397401e+00   4.78551170443896e+01  1.09936517378097e+00 -1.09936517378097e+00 
            8    9.68625228047304e+01  9.68498916969687e+01  3.15295713729819e+00  1.89793595409639e+00   4.77722438584855e+01  2.55789422459020e-01 -1.22725988501048e+00 
-           9    9.68915573201168e+01  9.68498979660334e+01  4.98620491667742e+00  8.46950241663662e-01   4.76919698172410e+01  3.67536224031334e-01 -1.34977195968759e+00 
+           9    9.68915573201168e+01  9.68498979660334e+01  4.98620491667742e+00  8.46950241663662e-01   4.76919698172410e+01  3.67536224031333e-01 -1.34977195968759e+00 
           10    9.68989313957585e+01  9.68499166173679e+01  4.47048533672695e+00 -3.99600987505694e-01   4.76248124547224e+01  4.86676031531444e-01 -1.47144096757045e+00 
diff --git a/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt b/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt
index ecfc3b703..281dd1ac9 100644
--- a/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt
+++ b/namd/tests/library/036_angle_dihedral_eABF/namd-version.txt
@@ -1,3 +1,3 @@
 Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
-colvars: Initializing the collective variables module, version 2025-11-26.
+colvars: Initializing the collective variables module, version 2025-12-05.
 colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt
index ecfc3b703..281dd1ac9 100644
--- a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt
@@ -1,3 +1,3 @@
 Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
-colvars: Initializing the collective variables module, version 2025-11-26.
+colvars: Initializing the collective variables module, version 2025-12-05.
 colvars: Using NAMD interface, version "2025-11-14".

From 88f1aeaf230595d744c63e586bf67d705097f9fa Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 24 Oct 2025 10:21:09 +0200
Subject: [PATCH 076/160] delete unused member 'samples'

---
 src/colvargrid.h | 21 ++-------------------
 1 file changed, 2 insertions(+), 19 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 9df1a0683..656d31a05 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1295,15 +1295,11 @@ class colvar_grid_count : public colvar_grid<size_t>
 };
 
 
-/// Class for accumulating a scalar function on a grid
+/// Class for scalar function on a grid
 class colvar_grid_scalar : public colvar_grid<cvm::real>
 {
 public:
 
-  /// \brief Provide the associated sample count by which each binned value
-  /// should be divided
-  std::shared_ptr<colvar_grid_count> samples;
-
   /// Default constructor
   colvar_grid_scalar();
 
@@ -1330,8 +1326,6 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
     (void) imult;
     // only legal value of imult here is 0
     data[address(ix)] += new_value;
-    if (samples)
-      samples->incr_count(ix);
     has_data = true;
   }
 
@@ -1555,11 +1549,7 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
                  "larger than 1 in a scalar data grid.\n");
       return 0.;
     }
-    if (samples) {
-      return ( (s = samples->value(ix)) > 0) ?
-        (data[address(ix) + imult] / cvm::real(s)) :
-        0.0;
-    } else {
+    else {
       return data[address(ix) + imult];
     }
   }
@@ -1576,15 +1566,8 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
       return;
     }
     if (add) {
-      if (samples)
-        // Special case if samples == 0 and value != 0
-        data[address(ix)] += new_value * samples->new_value(ix);
-      else
         data[address(ix)] += new_value;
     } else {
-      if (samples)
-        data[address(ix)] = new_value * samples->value(ix);
-      else
         data[address(ix)] = new_value;
     }
     has_data = true;

From 7b7ea1186bd336f1d52d6f115f344ddcf9635ab3 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 27 Oct 2025 16:01:34 +0100
Subject: [PATCH 077/160] delete duplicate code by creating a
 colvar_grid_scalar_function

---
 src/colvarbias.cpp    |   1 +
 src/colvarbias.h      |   4 +-
 src/colvarbias_meta.h |   2 +-
 src/colvargrid.cpp    | 312 --------------------
 src/colvargrid.h      | 664 +++++++++++++++---------------------------
 5 files changed, 238 insertions(+), 745 deletions(-)

diff --git a/src/colvarbias.cpp b/src/colvarbias.cpp
index c5a29c1b5..1f04551e5 100644
--- a/src/colvarbias.cpp
+++ b/src/colvarbias.cpp
@@ -18,6 +18,7 @@
 #include "colvars_memstream.h"
 
 
+
 colvarbias::colvarbias(char const *key)
 {
   time_step_factor = cvm::proxy->time_step_factor();
diff --git a/src/colvarbias.h b/src/colvarbias.h
index 8f7b86fdd..b22d11c56 100644
--- a/src/colvarbias.h
+++ b/src/colvarbias.h
@@ -15,8 +15,7 @@
 #include "colvar.h"
 #include "colvarparse.h"
 #include "colvardeps.h"
-
-class colvar_grid_scalar;
+#include "colvargrid.h"
 
 /// \brief Collective variable bias, base class
 class colvarbias
@@ -330,7 +329,6 @@ class colvarbias
 
 
 class colvar_grid_gradient;
-class colvar_grid_count;
 
 /// \brief Base class for unconstrained thermodynamic-integration FE estimator
 class colvarbias_ti : public virtual colvarbias {
diff --git a/src/colvarbias_meta.h b/src/colvarbias_meta.h
index c9a1d602f..c0e1d6809 100644
--- a/src/colvarbias_meta.h
+++ b/src/colvarbias_meta.h
@@ -16,8 +16,8 @@
 #include <vector>
 
 #include "colvarbias.h"
+#include "colvargrid.h"
 
-class colvar_grid_scalar;
 class colvar_grid_gradient;
 
 
diff --git a/src/colvargrid.cpp b/src/colvargrid.cpp
index 15a70fd3f..23ff93829 100644
--- a/src/colvargrid.cpp
+++ b/src/colvargrid.cpp
@@ -16,318 +16,6 @@
 #include "colvargrid.h"
 #include "colvargrid_def.h"
 
-colvar_grid_count::colvar_grid_count(std::vector<colvar *>  &colvars,
-                                     std::string config)
-  : colvar_grid<size_t>(colvars, 0, 1, false, nullptr, config)
-{}
-
-colvar_grid_count::colvar_grid_count(std::vector<colvar *>  &colvars,
-                                     std::shared_ptr<const colvar_grid_params> params)
-  : colvar_grid<size_t>(colvars, 0, 1, false, params)
-{}
-
-colvar_grid_count::colvar_grid_count(std::string &filename)
-: colvar_grid<size_t>(filename, 1)
-{}
-
-std::string colvar_grid_count::get_state_params() const
-{
-  return colvar_grid<size_t>::get_state_params();
-}
-
-int colvar_grid_count::parse_params(std::string const &conf,
-                                    colvarparse::Parse_Mode const parse_mode)
-{
-  return colvar_grid<size_t>::parse_params(conf, parse_mode);
-}
-
-std::istream & colvar_grid_count::read_restart(std::istream &is)
-{
-  return colvar_grid<size_t>::read_restart(is);
-}
-
-cvm::memory_stream & colvar_grid_count::read_restart(cvm::memory_stream &is)
-{
-  return colvar_grid<size_t>::read_restart(is);
-}
-
-std::ostream & colvar_grid_count::write_restart(std::ostream &os)
-{
-  return colvar_grid<size_t>::write_restart(os);
-}
-
-cvm::memory_stream & colvar_grid_count::write_restart(cvm::memory_stream &os)
-{
-  return colvar_grid<size_t>::write_restart(os);
-}
-
-std::istream &colvar_grid_count::read_raw(std::istream &is)
-{
-  return colvar_grid<size_t>::read_raw(is);
-}
-
-cvm::memory_stream &colvar_grid_count::read_raw(cvm::memory_stream &is)
-{
-  return colvar_grid<size_t>::read_raw(is);
-}
-
-std::ostream &colvar_grid_count::write_raw(std::ostream &os, size_t const buf_size) const
-{
-  return colvar_grid<size_t>::write_raw(os, buf_size);
-}
-
-cvm::memory_stream &colvar_grid_count::write_raw(cvm::memory_stream &os,
-                                                 size_t const buf_size) const
-{
-  return colvar_grid<size_t>::write_raw(os, buf_size);
-}
-
-std::istream & colvar_grid_count::read_multicol(std::istream &is, bool add)
-{
-  return colvar_grid<size_t>::read_multicol(is, add);
-}
-
-int colvar_grid_count::read_multicol(std::string const &filename,
-                                     std::string description,
-                                     bool add)
-{
-  return colvar_grid<size_t>::read_multicol(filename, description, add);
-}
-
-std::ostream & colvar_grid_count::write_multicol(std::ostream &os) const
-{
-  return colvar_grid<size_t>::write_multicol(os);
-}
-
-int colvar_grid_count::write_multicol(std::string const &filename,
-                                      std::string description) const
-{
-  return colvar_grid<size_t>::write_multicol(filename, description);
-}
-
-std::ostream & colvar_grid_count::write_opendx(std::ostream &os) const
-{
-  return colvar_grid<size_t>::write_opendx(os);
-}
-
-int colvar_grid_count::write_opendx(std::string const &filename,
-                                    std::string description) const
-{
-  return colvar_grid<size_t>::write_opendx(filename, description);
-}
-
-
-
-colvar_grid_scalar::colvar_grid_scalar()
-  : colvar_grid<cvm::real>(), samples(NULL)
-{}
-
-colvar_grid_scalar::colvar_grid_scalar(colvar_grid_scalar const &g)
-  : colvar_grid<cvm::real>(g), samples(NULL)
-{
-}
-
-colvar_grid_scalar::colvar_grid_scalar(std::vector<colvar *> &colvars,
-                                       std::shared_ptr<const colvar_grid_params> params,
-                                       bool add_extra_bin,
-                                       std::string config)
-  : colvar_grid<cvm::real>(colvars, 0.0, 1, add_extra_bin, params, config), samples(NULL)
-{
-}
-
-colvar_grid_scalar::colvar_grid_scalar(std::string const &filename)
-  : colvar_grid<cvm::real>(filename, 1),
-    samples(nullptr)
-{
-}
-
-colvar_grid_scalar::~colvar_grid_scalar()
-{
-}
-
-std::string colvar_grid_scalar::get_state_params() const
-{
-  return colvar_grid<cvm::real>::get_state_params();
-}
-
-int colvar_grid_scalar::parse_params(std::string const &conf,
-                                    colvarparse::Parse_Mode const parse_mode)
-{
-  return colvar_grid<cvm::real>::parse_params(conf, parse_mode);
-}
-
-std::istream &colvar_grid_scalar::read_restart(std::istream &is)
-{
-  return colvar_grid<cvm::real>::read_restart(is);
-}
-
-cvm::memory_stream &colvar_grid_scalar::read_restart(cvm::memory_stream &is)
-{
-  return colvar_grid<cvm::real>::read_restart(is);
-}
-
-std::ostream &colvar_grid_scalar::write_restart(std::ostream &os)
-{
-  return colvar_grid<cvm::real>::write_restart(os);
-}
-
-cvm::memory_stream &colvar_grid_scalar::write_restart(cvm::memory_stream &os)
-{
-  return colvar_grid<cvm::real>::write_restart(os);
-}
-
-std::istream &colvar_grid_scalar::read_raw(std::istream &is)
-{
-  return colvar_grid<cvm::real>::read_raw(is);
-}
-
-cvm::memory_stream &colvar_grid_scalar::read_raw(cvm::memory_stream &is)
-{
-  return colvar_grid<cvm::real>::read_raw(is);
-}
-
-std::ostream &colvar_grid_scalar::write_raw(std::ostream &os, size_t const buf_size) const
-{
-  return colvar_grid<cvm::real>::write_raw(os, buf_size);
-}
-
-cvm::memory_stream &colvar_grid_scalar::write_raw(cvm::memory_stream &os,
-                                                  size_t const buf_size) const
-{
-  return colvar_grid<cvm::real>::write_raw(os, buf_size);
-}
-
-std::istream & colvar_grid_scalar::read_multicol(std::istream &is, bool add)
-{
-  return colvar_grid<cvm::real>::read_multicol(is, add);
-}
-
-int colvar_grid_scalar::read_multicol(std::string const &filename,
-                                      std::string description,
-                                      bool add)
-{
-  return colvar_grid<cvm::real>::read_multicol(filename, description, add);
-}
-
-std::ostream & colvar_grid_scalar::write_multicol(std::ostream &os) const
-{
-  return colvar_grid<cvm::real>::write_multicol(os);
-}
-
-int colvar_grid_scalar::write_multicol(std::string const &filename,
-                                       std::string description) const
-{
-  return colvar_grid<cvm::real>::write_multicol(filename, description);
-}
-
-std::ostream & colvar_grid_scalar::write_opendx(std::ostream &os) const
-{
-  return colvar_grid<cvm::real>::write_opendx(os);
-}
-
-int colvar_grid_scalar::write_opendx(std::string const &filename,
-                                     std::string description) const
-{
-  return colvar_grid<cvm::real>::write_opendx(filename, description);
-}
-
-
-cvm::real colvar_grid_scalar::maximum_value() const
-{
-  cvm::real max = data[0];
-  for (size_t i = 0; i < nt; i++) {
-    if (data[i] > max) max = data[i];
-  }
-  return max;
-}
-
-
-cvm::real colvar_grid_scalar::minimum_value() const
-{
-  cvm::real min = data[0];
-  for (size_t i = 0; i < nt; i++) {
-    if (data[i] < min) min = data[i];
-  }
-  return min;
-}
-
-cvm::real colvar_grid_scalar::minimum_pos_value() const
-{
-  cvm::real minpos = data[0];
-  size_t i;
-  for (i = 0; i < nt; i++) {
-    if(data[i] > 0) {
-      minpos = data[i];
-      break;
-    }
-  }
-  for (i = 0; i < nt; i++) {
-    if (data[i] > 0 && data[i] < minpos) minpos = data[i];
-  }
-  return minpos;
-}
-
-cvm::real colvar_grid_scalar::integral() const
-{
-  cvm::real sum = 0.0;
-  for (size_t i = 0; i < nt; i++) {
-    sum += data[i];
-  }
-  cvm::real bin_volume = 1.0;
-  for (size_t id = 0; id < widths.size(); id++) {
-    bin_volume *= widths[id];
-  }
-  return bin_volume * sum;
-}
-
-
-cvm::real colvar_grid_scalar::entropy() const
-{
-  cvm::real sum = 0.0;
-  for (size_t i = 0; i < nt; i++) {
-    if (data[i] >0) {
-      sum += -1.0 * data[i] * cvm::logn(data[i]);
-    }
-  }
-  cvm::real bin_volume = 1.0;
-  for (size_t id = 0; id < widths.size(); id++) {
-    bin_volume *= widths[id];
-  }
-  return bin_volume * sum;
-}
-
-/// \brief Return the RMSD between this grid's data and another one
-/// Grids must have the same dimensions.
-cvm::real colvar_grid_scalar::grid_rmsd(colvar_grid_scalar const &other_grid) const
-{
-  if (other_grid.data.size() != this->data.size()) {
-    cvm::error("Error: trying to subtract two grids with "
-                "different size.\n");
-    return -1.;
-  }
-
-  cvm::real sum2 = 0.0;
-
-  if (samples && other_grid.samples) {
-    for (size_t i = 0; i < data.size(); i++) {
-      size_t n = samples->get_value(i);
-      cvm::real us = n ? data[i] / n : 0.0;
-      n = other_grid.samples->get_value(i);
-      cvm::real them = n ? other_grid.data[i ] / n : 0.0;
-      cvm::real d = us - them;
-      sum2 += d*d;
-    }
-  } else {
-    for (size_t i = 0; i < data.size(); i++) {
-      cvm::real d = other_grid.data[i] - data[i];
-      sum2 += d*d;
-    }
-  }
-
-  return sqrt(sum2/this->data.size());
-}
-
-
 colvar_grid_gradient::colvar_grid_gradient()
   : colvar_grid<cvm::real>(), samples(NULL)
 {}
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 656d31a05..750629beb 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -18,7 +18,6 @@
 #include "colvarvalue.h"
 #include "colvarparse.h"
 
-
 /// \brief Unified base class for grid of values of a function of several collective
 /// variables
 class colvar_grid_params  {
@@ -903,7 +902,7 @@ template <class T> class colvar_grid : public colvar_grid_params, public colvarp
   }
 
   /// Write the current grid parameters to a string
-  std::string get_state_params() const;
+  virtual std::string get_state_params() const;
 
   /// Read new grid parameters from a string
   int parse_params(std::string const &conf,
@@ -1004,319 +1003,50 @@ template <class T> class colvar_grid : public colvar_grid_params, public colvarp
 };
 
 
+enum class scalar_type {
+  real,
+  integer
+};
 
-/// \brief Colvar_grid derived class to hold counters in discrete
-/// n-dim colvar space
-class colvar_grid_count : public colvar_grid<size_t>
-{
-public:
-
-  /// Default constructor
-  colvar_grid_count();
-
-  /// Destructor
-  virtual ~colvar_grid_count()
-  {}
-
-  /// Constructor from a vector of colvars or a config string
-  colvar_grid_count(std::vector<colvar *>  &colvars,
-                    std::shared_ptr<const colvar_grid_params> params = nullptr);
-
-  colvar_grid_count(std::vector<colvar *>  &colvars,
-                    std::string            config);
-
-  /// Constructor from a multicol file
-  /// used by poisson_integrator
-  colvar_grid_count(std::string &filename);
-
-  /// Increment the counter at given position
-  inline void incr_count(std::vector<int> const &ix)
-  {
-    ++(data[this->address(ix)]);
-  }
-
-  /// \brief Get the binned count indexed by ix from the newly read data
-  inline size_t const & new_value(std::vector<int> const &ix)
-  {
-    return new_data[address(ix)];
-  }
-
-  /// Write the current grid parameters to a string
-  std::string get_state_params() const;
-
-  /// Read new grid parameters from a string
-  int parse_params(std::string const &conf,
-                   colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal);
-
-  /// Read all grid parameters and data from a formatted stream
-  std::istream & read_restart(std::istream &is);
-
-  /// Read all grid parameters and data from an unformatted stream
-  cvm::memory_stream & read_restart(cvm::memory_stream &is);
-
-  /// Write all grid parameters and data to a formatted stream
-  std::ostream & write_restart(std::ostream &os);
-
-  /// Write all grid parameters and data to an unformatted stream
-  cvm::memory_stream & write_restart(cvm::memory_stream &os);
-
-  /// Read all grid parameters and data from a formatted stream
-  std::istream &read_raw(std::istream &is);
-
-  /// Read all grid parameters and data from an unformatted stream
-  cvm::memory_stream &read_raw(cvm::memory_stream &is);
-
-  /// Write all grid data to a formatted stream (without labels, as they are represented in memory)
-  /// \param[in,out] os Stream object
-  /// \param[in] buf_size Number of values per line
-  std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const;
-
-  /// Write all grid data to an unformatted stream
-  /// \param[in,out] os Stream object
-  /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting)
-  cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const;
-
-  /// Read a grid written by write_multicol(), incrementin if data is true
-  std::istream & read_multicol(std::istream &is, bool add = false);
-
-  /// Read a grid written by write_multicol(), incrementing if add is true
-  int read_multicol(std::string const &filename,
-                            std::string description = "grid file",
-                            bool add = false);
-
-  /// Write grid in a format which is both human-readable and gnuplot-friendly
-  std::ostream & write_multicol(std::ostream &os) const;
-
-  /// Write grid in a format which is both human-readable and gnuplot-friendly
-  int write_multicol(std::string const &filename,
-                     std::string description = "grid file") const;
-
-  /// Write the grid data without labels, as they are represented in memory
-  std::ostream & write_opendx(std::ostream &os) const;
-
-  /// Write the grid data without labels, as they are represented in memory
-  int write_opendx(std::string const &filename,
-                   std::string description = "grid file") const;
-
-  /// Enter or add a value, but also handle parent grid
-  virtual void value_input(std::vector<int> const &ix,
-                           size_t const &t,
-                           size_t const &imult = 0,
-                           bool add = false)
-  {
-    (void) imult;
-    if (add) {
-      data[address(ix)] += t;
-      if (this->has_parent_data) {
-        // save newly read data for inputting parent grid
-        new_data[address(ix)] = t;
-      }
-    } else {
-      data[address(ix)] = t;
-    }
-    has_data = true;
-  }
-
-  /// \brief Return the average number of samples in a given "radius" around current bin
-  /// Really a hypercube of length 2*radius + 1
-  inline int local_sample_count(int radius)
-  {
-    std::vector<int> ix0 = new_index();
-    std::vector<int> ix = new_index();
-
-    for (size_t i = 0; i < nd; i++) {
-      ix0[i] = current_bin_scalar_bound(i);
-    }
-    if (radius < 1) {
-      // Simple case: no averaging
-      if (index_ok(ix0))
-        return value(ix0);
-      else
-        return 0;
-    }
-    size_t count = 0;
-    size_t nbins = 0;
-    int i, j, k;
-    bool edge;
-    ix = ix0;
-    // Treat each dimension separately to simplify code
-    switch (nd)
-    {
-    case 1:
-      for (i = -radius; i <= radius; i++) {
-        ix[0] = ix0[0] + i;
-        edge = wrap_detect_edge(ix);
-        if (!edge) {
-          nbins++;
-          count += value(ix);
-        }
-      }
-      break;
-    case 2:
-      for (i = -radius; i <= radius; i++) {
-        ix[0] = ix0[0] + i;
-        for (j = -radius; j <= radius; j++) {
-          ix[1] = ix0[1] + j;
-          edge = wrap_detect_edge(ix);
-          if (!edge) {
-            nbins++;
-            count += value(ix);
-          }
-        }
-      }
-      break;
-    case 3:
-      for (i = -radius; i <= radius; i++) {
-        ix[0] = ix0[0] + i;
-        for (j = -radius; j <= radius; j++) {
-          ix[1] = ix0[1] + j;
-          for (k = -radius; k <= radius; k++) {
-            ix[2] = ix0[2] + k;
-            edge = wrap_detect_edge(ix);
-            if (!edge) {
-              nbins++;
-              count += value(ix);
-            }
-          }
-        }
-      }
-      break;
-    default:
-      cvm::error("Error: local_sample_count is not implemented for grids of dimension > 3", COLVARS_NOT_IMPLEMENTED);
-      break;
-    }
-
-    if (nbins)
-      // Integer division - an error on the order of 1 doesn't matter
-      return count / nbins;
-    else
-      return 0.0;
-  }
-
-
-  /// \brief Return the log-gradient from finite differences
-  /// on the *same* grid for dimension n
-  /// Order-1 centered difference, or order-2 difference on grid edges
-  inline cvm::real log_gradient_finite_diff(const std::vector<int> &ix0,
-                                            int n = 0, int offset = 0)
-  {
-    cvm::real Am1, A0, A1, A2; // values at locations -1, 0, +1, +2
-    std::vector<int> ix = ix0;
-
-    // TODO this can be rewritten more concisely with wrap_edge()
-    if (periodic[n]) {
-      ix[n]--; wrap(ix);
-      Am1 = value(ix) + offset;
-      ix = ix0; wrap(ix);
-      A0 = value(ix) + offset; // Used just to detect gaps
-      ix[n]++; wrap(ix);
-      A1 = value(ix) + offset;
-      if (Am1 * A0 * A1 == 0) {
-        return 0.; // can't handle 0, and don't compute derivative over a gap
-      } else {
-        return (cvm::logn(A1) - cvm::logn(Am1))
-          / (widths[n] * 2.);
-      }
-    } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
-      ix[n]--;
-      Am1 = value(ix) + offset;
-      ix = ix0;
-      A0 = value(ix) + offset;
-      ix[n]++;
-      A1 = value(ix) + offset;
-      if (Am1 * A0 * A1 == 0) {
-        return 0.; // can't handle 0, and don't compute derivative over a gap
-      } else {
-        return (cvm::logn(A1) - cvm::logn(Am1))
-          / (widths[n] * 2.);
-      }
-    } else {
-      // edge: use 2nd order derivative
-      int increment = (ix[n] == 0 ? 1 : -1);
-      // move right from left edge, or the other way around
-      A0 = value(ix) + offset;
-      ix[n] += increment; A1 = value(ix) + offset;
-      ix[n] += increment; A2 = value(ix) + offset;
-      if (A0 * A1 * A2 == 0) {
-        return 0.; // can't handle 0
-      } else {
-        return (-1.5 * cvm::logn(A0) + 2. * cvm::logn(A1)
-          - 0.5 * cvm::logn(A2)) * increment / widths[n];
-      }
-    }
-  }
-
-
-  /// \brief Return the gradient of discrete count from finite differences
-  /// on the *same* grid for dimension n
-  /// (colvar_grid_count)
-  inline cvm::real gradient_finite_diff(const std::vector<int> &ix0,
-                                        int n = 0)
-  {
-    cvm::real Am1, A0, A1, A2;
-    std::vector<int> ix = ix0;
+template <scalar_type T>
+struct scalar_type_map;
 
-    // FIXME this can be rewritten more concisely with wrap_edge()
-    if (periodic[n]) {
-      ix[n]--; wrap(ix);
-      Am1 = value(ix);
-      ix = ix0; wrap(ix);
-      A0 = value(ix); // Used just to detect gaps
-      ix[n]++; wrap(ix);
-      A1 = value(ix);
-      if (Am1 * A0 * A1 == 0) {
-        return 0.; // can't handle empty bins
-      } else {
-        return (A1 - Am1) / (widths[n] * 2.);
-      }
-    } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
-      ix[n]--;
-      Am1 = value(ix);
-      ix = ix0;
-      A0 = value(ix);
-      ix[n]++;
-      A1 = value(ix);
-      if (Am1 * A0 * A1 == 0) {
-        return 0.; // can't handle empty bins
-      } else {
-        return (A1 - Am1) / (widths[n] * 2.);
-      }
-    } else {
-      // edge: use 2nd order derivative
-      int increment = (ix[n] == 0 ? 1 : -1);
-      // move right from left edge, or the other way around
-      A0 = value(ix);
-      ix[n] += increment; A1 = value(ix);
-      ix[n] += increment; A2 = value(ix);
-      return (-1.5 * A0 + 2. * A1
-          - 0.5 * A2) * increment / widths[n];
-    }
-  }
+template <>
+struct scalar_type_map<scalar_type::real> {
+  using type = cvm::real;
 };
 
+template <>
+struct scalar_type_map<scalar_type::integer> {
+  using type = size_t;
+};
 
-/// Class for scalar function on a grid
-class colvar_grid_scalar : public colvar_grid<cvm::real>
+// Step 3: use enum as template parameter
+template <scalar_type T>
+class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<T>::type>
 {
 public:
-
+  using base_class = colvar_grid<typename scalar_type_map<T>::type>;
+  using scalar_type_class = typename scalar_type_map<T>::type;
   /// Default constructor
-  colvar_grid_scalar();
+  colvar_grid_scalar_function(): base_class(){};
 
   /// Copy constructor (needed because of the grad pointer)
-  colvar_grid_scalar(colvar_grid_scalar const &g);
+  colvar_grid_scalar_function(colvar_grid_scalar_function const &g) : base_class(g){};
+  colvar_grid_scalar_function(std::vector<colvar *>  &colvars,std::string config): base_class(colvars, 0, 1, false, nullptr,
+    config){};
 
   /// Destructor
-  virtual ~colvar_grid_scalar();
+  virtual ~colvar_grid_scalar_function(){};
 
   /// Constructor from a vector of colvars
-  colvar_grid_scalar(std::vector<colvar *> &colvars,
+  colvar_grid_scalar_function(std::vector<colvar *> &colvars,
                      std::shared_ptr<const colvar_grid_params> params = nullptr,
                      bool add_extra_bin = false,
-                     std::string config = std::string());
+                     std::string config = std::string()): base_class(colvars, 0.0, 1, add_extra_bin, params, config){};
 
   /// Constructor from a multicol file
-  colvar_grid_scalar(std::string const &filename);
+  colvar_grid_scalar_function(std::string const &filename):base_class(filename, 1){};
 
   /// Accumulate the value
   inline void acc_value(std::vector<int> const &ix,
@@ -1325,67 +1055,10 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
   {
     (void) imult;
     // only legal value of imult here is 0
-    data[address(ix)] += new_value;
-    has_data = true;
+    this->data[this->address(ix)] += new_value;
+    this->has_data = true;
   }
 
-  /// Write the current grid parameters to a string
-  std::string get_state_params() const;
-
-  /// Read new grid parameters from a string
-  int parse_params(std::string const &conf,
-                   colvarparse::Parse_Mode const parse_mode = colvarparse::parse_normal);
-
-  /// Read all grid parameters and data from a formatted stream
-  std::istream & read_restart(std::istream &is);
-
-  /// Read all grid parameters and data from an unformatted stream
-  cvm::memory_stream & read_restart(cvm::memory_stream &is);
-
-  /// Write all grid parameters and data to a formatted stream
-  std::ostream & write_restart(std::ostream &os);
-
-  /// Write all grid parameters and data to an unformatted stream
-  cvm::memory_stream & write_restart(cvm::memory_stream &os);
-
-  /// Read all grid parameters and data from a formatted stream
-  std::istream &read_raw(std::istream &is);
-
-  /// Read all grid parameters and data from an unformatted stream
-  cvm::memory_stream &read_raw(cvm::memory_stream &is);
-
-  /// Write all grid data to a formatted stream (without labels, as they are represented in memory)
-  /// \param[in,out] os Stream object
-  /// \param[in] buf_size Number of values per line
-  std::ostream &write_raw(std::ostream &os, size_t const buf_size = 3) const;
-
-  /// Write all grid data to an unformatted stream
-  /// \param[in,out] os Stream object
-  /// \param[in] buf_size Number of values per line (note: ignored because there is no formatting)
-  cvm::memory_stream &write_raw(cvm::memory_stream &os, size_t const buf_size = 3) const;
-
-  /// Read a grid written by write_multicol(), incrementin if data is true
-  std::istream & read_multicol(std::istream &is, bool add = false);
-
-  /// Read a grid written by write_multicol(), incrementing if add is true
-  int read_multicol(std::string const &filename,
-                    std::string description = "grid file",
-                    bool add = false);
-
-  /// Write grid in a format which is both human-readable and gnuplot-friendly
-  std::ostream & write_multicol(std::ostream &os) const;
-
-  /// Write grid in a format which is both human-readable and gnuplot-friendly
-  int write_multicol(std::string const &filename,
-                     std::string description = "grid file") const;
-
-  /// Write the grid data without labels, as they are represented in memory
-  std::ostream & write_opendx(std::ostream &os) const;
-
-  /// Write the grid data without labels, as they are represented in memory
-  int write_opendx(std::string const &filename,
-                   std::string description = "grid file") const;
-
   /// \brief Return the gradient of the scalar field from finite differences
   /// Input coordinates are those of gradient grid, shifted wrt scalar grid
   /// Should not be called on edges of scalar grid, provided the latter has
@@ -1396,19 +1069,19 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
     std::vector<int> ix;
     size_t i, j, k, n;
 
-    if (nd == 2) {
+     if (this->nd == 2) {
       for (n = 0; n < 2; n++) {
         ix = ix0;
-        A0 = value(ix);
-        ix[n]++; wrap(ix);
-        A1 = value(ix);
-        ix[1-n]++; wrap(ix);
-        A1 += value(ix);
-        ix[n]--; wrap(ix);
-        A0 += value(ix);
-        grad[n] = 0.5 * (A1 - A0) / widths[n];
+        A0 = this->value(ix);
+        ix[n]++; this->wrap(ix);
+        A1 = this->value(ix);
+        ix[1-n]++; this->wrap(ix);
+        A1 += this->value(ix);
+        ix[n]--; this->wrap(ix);
+        A0 += this->value(ix);
+        grad[n] = 0.5 * (A1 - A0) / this->widths[n];
       }
-    } else if (nd == 3) {
+    } else if (this->nd == 3) {
 
       cvm::real p[8]; // potential values within cube, indexed in binary (4 i + 2 j + k)
       ix = ix0;
@@ -1418,8 +1091,8 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
         for (j = 0; j<2; j++) {
           ix[2] = ix0[2];
           for (k = 0; k<2; k++) {
-            wrap(ix);
-            p[index++] = value(ix);
+            this->wrap(ix);
+            p[index++] = this->value(ix);
             ix[2]++;
           }
           ix[1]++;
@@ -1429,11 +1102,11 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
 
       // The following would be easier to read using binary literals
       //                  100    101    110    111      000    001    010   011
-      grad[0] = 0.25 * ((p[4] + p[5] + p[6] + p[7]) - (p[0] + p[1] + p[2] + p[3])) / widths[0];
+      grad[0] = 0.25 * ((p[4] + p[5] + p[6] + p[7]) - (p[0] + p[1] + p[2] + p[3])) / this->widths[0];
       //                  010     011    110   111      000    001    100   101
-      grad[1] = 0.25 * ((p[2] + p[3] + p[6] + p[7]) - (p[0] + p[1] + p[4] + p[5])) / widths[1];
+      grad[1] = 0.25 * ((p[2] + p[3] + p[6] + p[7]) - (p[0] + p[1] + p[4] + p[5])) / this->widths[1];
       //                  001    011     101   111      000    010   100    110
-      grad[2] = 0.25 * ((p[1] + p[3] + p[5] + p[7]) - (p[0] + p[2] + p[4] + p[6])) / widths[2];
+      grad[2] = 0.25 * ((p[1] + p[3] + p[5] + p[7]) - (p[0] + p[2] + p[4] + p[6])) / this->widths[2];
     } else {
       cvm::error("Finite differences available in dimension 2 and 3 only.");
     }
@@ -1450,42 +1123,42 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
     std::vector<int> ix = ix0;
 
     // TODO this can be rewritten more concisely with wrap_edge()
-    if (periodic[n]) {
-      ix[n]--; wrap(ix);
-      A0 = value(ix) + offset;
+    if (this->periodic[n]) {
+      ix[n]--; this->wrap(ix);
+      A0 = this->value(ix) + offset;
       ix = ix0;
-      ix[n]++; wrap(ix);
-      A1 = value(ix) + offset;
+      ix[n]++; this->wrap(ix);
+      A1 = this->value(ix) + offset;
       if (A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
         return (cvm::logn(A1) - cvm::logn(A0))
-          / (widths[n] * 2.);
+          / (this->widths[n] * 2.);
       }
-    } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
+    } else if (ix[n] > 0 && ix[n] < this->nx[n]-1) { // not an edge
       ix[n]--;
-      A0 = value(ix) + offset;
+      A0 = this->value(ix) + offset;
       ix = ix0;
       ix[n]++;
-      A1 = value(ix) + offset;
+      A1 = this->value(ix) + offset;
       if (A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
         return (cvm::logn(A1) - cvm::logn(A0))
-          / (widths[n] * 2.);
+          / (this->widths[n] * 2.);
       }
     } else {
       // edge: use 2nd order derivative
       int increment = (ix[n] == 0 ? 1 : -1);
       // move right from left edge, or the other way around
-      A0 = value(ix) + offset;
-      ix[n] += increment; A1 = value(ix) + offset;
-      ix[n] += increment; A2 = value(ix) + offset;
+      A0 = this->value(ix) + offset;
+      ix[n] += increment; A1 = this->value(ix) + offset;
+      ix[n] += increment; A2 = this->value(ix) + offset;
       if (A0 * A1 * A2 == 0) {
         return 0.; // can't handle empty bins
       } else {
         return (-1.5 * cvm::logn(A0) + 2. * cvm::logn(A1)
-          - 0.5 * cvm::logn(A2)) * increment / widths[n];
+          - 0.5 * cvm::logn(A2)) * increment / this->widths[n];
       }
     }
   }
@@ -1501,64 +1174,63 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
     std::vector<int> ix = ix0;
 
     // FIXME this can be rewritten more concisely with wrap_edge()
-    if (periodic[n]) {
-      ix[n]--; wrap(ix);
-      Am1 = value(ix);
-      ix = ix0; wrap(ix);
-      A0 = value(ix); // Used just to detect gaps
-      ix[n]++; wrap(ix);
-      A1 = value(ix);
+    if (this->periodic[n]) {
+      ix[n]--; this->wrap(ix);
+      Am1 = this->value(ix);
+      ix = ix0; this->wrap(ix);
+      A0 = this->value(ix); // Used just to detect gaps
+      ix[n]++; this->wrap(ix);
+      A1 = this->value(ix);
       if (Am1 * A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (A1 - Am1) / (widths[n] * 2.);
+        return (A1 - Am1) / (this->widths[n] * 2.);
       }
-    } else if (ix[n] > 0 && ix[n] < nx[n]-1) { // not an edge
+    } else if (ix[n] > 0 && ix[n] < this->nx[n]-1) { // not an edge
       ix[n]--;
-      Am1 = value(ix);
+      Am1 = this->value(ix);
       ix = ix0;
-      A0 = value(ix);
+      A0 = this->value(ix);
       ix[n]++;
-      A1 = value(ix);
+      A1 = this->value(ix);
       if (Am1 * A0 * A1 == 0) {
         return 0.; // can't handle empty bins
       } else {
-        return (A1 - Am1) / (widths[n] * 2.);
+        return (A1 - Am1) / (this->widths[n] * 2.);
       }
     } else {
       // edge: use 2nd order derivative
       int increment = (ix[n] == 0 ? 1 : -1);
       // move right from left edge, or the other way around
-      A0 = value(ix);
-      ix[n] += increment; A1 = value(ix);
-      ix[n] += increment; A2 = value(ix);
+      A0 = this->value(ix);
+      ix[n] += increment; A1 = this->value(ix);
+      ix[n] += increment; A2 = this->value(ix);
       return (-1.5 * A0 + 2. * A1
-          - 0.5 * A2) * increment / widths[n];
+          - 0.5 * A2) * increment / this->widths[n];
     }
   }
 
 
   /// \brief Return the value of the function at ix divided by its
   /// number of samples (if the count grid is defined)
-  virtual inline cvm::real value_output(std::vector<int> const &ix,
-                                        size_t const &imult = 0) const override
+  inline scalar_type_class value_output(std::vector<int> const &ix,
+                                        size_t const &imult = 0) const
   {
-    int s;
     if (imult > 0) {
       cvm::error("Error: trying to access a component "
                  "larger than 1 in a scalar data grid.\n");
       return 0.;
     }
     else {
-      return data[address(ix) + imult];
+      return this->data[this->address(ix) + imult];
     }
   }
 
   /// Enter or add value but also deal with count grid
-  virtual void value_input(std::vector<int> const &ix,
+   void value_input(std::vector<int> const &ix,
                            cvm::real const &new_value,
                            size_t const &imult = 0,
-                           bool add = false) override
+                           bool add = false)
   {
     if (imult > 0) {
       cvm::error("Error: trying to access a component "
@@ -1566,35 +1238,178 @@ class colvar_grid_scalar : public colvar_grid<cvm::real>
       return;
     }
     if (add) {
-        data[address(ix)] += new_value;
+        this->data[this->address(ix)] += new_value;
     } else {
-        data[address(ix)] = new_value;
+        this->data[this->address(ix)] = new_value;
     }
-    has_data = true;
+    this->has_data = true;
   }
 
+
   /// \brief Return the highest value
-  cvm::real maximum_value() const;
+  cvm::real maximum_value() const{
+    cvm::real max = this->data[0];
+    for (size_t i = 0; i < this->nt; i++) {
+      if (this->data[i] > max)
+        max = this->data[i];
+    }
+    return max;
+  };
 
   /// \brief Return the lowest value
-  cvm::real minimum_value() const;
+  cvm::real minimum_value() const{
+    cvm::real min = this->data[0];
+    for (size_t i = 0; i < this->nt; i++) {
+      if (this->data[i] < min)
+        min = this->data[i];
+    }
+    return min;
+  };
 
   /// \brief Return the lowest positive value
-  cvm::real minimum_pos_value() const;
+  cvm::real minimum_pos_value() const{
+    cvm::real minpos = this->data[0];
+    size_t i;
+    for (i = 0; i < this->nt; i++) {
+      if (this->data[i] > 0) {
+        minpos = this->data[i];
+        break;
+      }
+    }
+    for (i = 0; i < this->nt; i++) {
+      if (this->data[i] > 0 && this->data[i] < minpos)
+        minpos = this->data[i];
+    }
+    return minpos;
+  };
 
   /// \brief Calculates the integral of the map (uses widths if they are defined)
-  cvm::real integral() const;
+  cvm::real integral() const{
+    cvm::real sum = 0.0;
+    for (size_t i = 0; i < this->nt; i++) {
+      sum += this->data[i];
+    }
+    cvm::real bin_volume = 1.0;
+    for (size_t id = 0; id < this->widths.size(); id++) {
+      bin_volume *= this->widths[id];
+    }
+    return bin_volume * sum;
+  };
 
   /// \brief Assuming that the map is a normalized probability density,
   ///        calculates the entropy (uses widths if they are defined)
-  cvm::real entropy() const;
+  cvm::real entropy() const{
+    cvm::real sum = 0.0;
+    for (size_t i = 0; i < this->nt; i++) {
+      if (this->data[i] > 0) {
+        sum += -1.0 * this->data[i] * cvm::logn(this->data[i]);
+      }
+    }
+    cvm::real bin_volume = 1.0;
+    for (size_t id = 0; id < this->widths.size(); id++) {
+      bin_volume *= this->widths[id];
+    }
+    return bin_volume * sum;
+  };
+
+  /// \brief Return the average number of samples in a given "radius" around current bin
+  /// Really a hypercube of length 2*radius + 1
+  inline int local_sample_count(int radius)
+  {
+    std::vector<int> ix0 = this->new_index();
+    std::vector<int> ix = this->new_index();
+
+    for (size_t i = 0; i < this->nd; i++) {
+      ix0[i] = this->current_bin_scalar_bound(i);
+    }
+    if (radius < 1) {
+      // Simple case: no averaging
+      if (this->index_ok(ix0))
+        return this->value(ix0);
+      else
+        return 0;
+    }
+    size_t count = 0;
+    size_t nbins = 0;
+    int i, j, k;
+    bool edge;
+    ix = ix0;
+    // Treat each dimension separately to simplify code
+    switch (this->nd)
+    {
+      case 1:
+        for (i = -radius; i <= radius; i++) {
+          ix[0] = ix0[0] + i;
+          edge = this->wrap_detect_edge(ix);
+          if (!edge) {
+            nbins++;
+            count += this->value(ix);
+          }
+        }
+        break;
+      case 2:
+        for (i = -radius; i <= radius; i++) {
+          ix[0] = ix0[0] + i;
+          for (j = -radius; j <= radius; j++) {
+            ix[1] = ix0[1] + j;
+            edge = this->wrap_detect_edge(ix);
+            if (!edge) {
+              nbins++;
+              count += this->value(ix);
+            }
+          }
+        }
+        break;
+      case 3:
+        for (i = -radius; i <= radius; i++) {
+          ix[0] = ix0[0] + i;
+          for (j = -radius; j <= radius; j++) {
+            ix[1] = ix0[1] + j;
+            for (k = -radius; k <= radius; k++) {
+              ix[2] = ix0[2] + k;
+              edge = this->wrap_detect_edge(ix);
+              if (!edge) {
+                nbins++;
+                count += this->value(ix);
+              }
+            }
+          }
+        }
+        break;
+      default:
+        cvm::error("Error: local_sample_count is not implemented for grids of dimension > 3", COLVARS_NOT_IMPLEMENTED);
+        break;
+    }
+
+    if (nbins)
+      // Integer division - an error on the order of 1 doesn't matter
+        return count / nbins;
+    else
+      return 0.0;
+  }
+
 
   /// \brief Return the RMSD between this grid's data and another one
   /// Grids must have the same dimensions.
-  cvm::real grid_rmsd(colvar_grid_scalar const &other_grid) const;
+  cvm::real grid_rmsd(colvar_grid_scalar_function const &other_grid) const{
+    if (other_grid.data.size() != this->data.size()) {
+      cvm::error("Error: trying to subtract two grids with "
+                 "different size.\n");
+      return -1.;
+    }
+
+    cvm::real sum2 = 0.0;
+    for (size_t i = 0; i < this->data.size(); i++) {
+      cvm::real d = other_grid.data[i] - this->data[i];
+      sum2 += d * d;
+    }
+    return sqrt(sum2 / this->data.size());
+  };
 };
 
 
+typedef colvar_grid_scalar_function<scalar_type::real> colvar_grid_scalar;
+typedef colvar_grid_scalar_function<scalar_type::integer> colvar_grid_count;
 
 /// Class for accumulating the gradient of a scalar function on a grid
 class colvar_grid_gradient : public colvar_grid<cvm::real>
@@ -1718,8 +1533,6 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     for (size_t imult = 0; imult < mult; imult++) {
       data[address(ix) + imult] += values[imult].real_value;
     }
-    if (samples)
-      samples->incr_count(ix);
   }
 
   /// \brief Accumulate the gradient based on the force (i.e. sums the
@@ -1728,8 +1541,6 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     for (size_t imult = 0; imult < mult; imult++) {
       data[address(ix) + imult] -= forces[imult];
     }
-    if (samples)
-      samples->incr_count(ix);
   }
 
   /// \brief Return the value of the function at ix divided by its
@@ -1821,15 +1632,9 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                            bool add = false) override
   {
     if (add) {
-      if (samples)
-        data[address(ix) + imult] += new_value * samples->new_value(ix);
-      else
-        data[address(ix) + imult] += new_value;
+      data[address(ix) + imult] += new_value;
     } else {
-      if (samples)
-        data[address(ix) + imult] = new_value * samples->value(ix);
-      else
-        data[address(ix) + imult] = new_value;
+      data[address(ix) + imult] = new_value;
     }
     has_data = true;
   }
@@ -1859,5 +1664,6 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   void write_1D_integral(std::ostream &os);
 
 };
+ #include "colvargrid_def.h"
 
  #endif

From d81ffab1210178e65422328f70bc3816506cb36f Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 27 Oct 2025 18:29:41 +0100
Subject: [PATCH 078/160] try to pass the CI

---
 src/colvargrid.h | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 750629beb..fc10e13cf 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1210,7 +1210,7 @@ class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<
     }
   }
 
-
+  using base_class::value_output;
   /// \brief Return the value of the function at ix divided by its
   /// number of samples (if the count grid is defined)
   inline scalar_type_class value_output(std::vector<int> const &ix,
@@ -1225,9 +1225,9 @@ class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<
       return this->data[this->address(ix) + imult];
     }
   }
-
+  using base_class::value_input;
   /// Enter or add value but also deal with count grid
-   void value_input(std::vector<int> const &ix,
+  void value_input(std::vector<int> const &ix,
                            cvm::real const &new_value,
                            size_t const &imult = 0,
                            bool add = false)
@@ -1448,7 +1448,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   int min_samples;
 
   /// Write the current grid parameters to a string
-  std::string get_state_params() const;
+  std::string get_state_params() const override;
 
   /// Read new grid parameters from a string
   int parse_params(std::string const &conf,

From 1d9fbd7f5a5cd7a8652503b95951812d127563c6 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 12 Nov 2025 13:02:36 +0100
Subject: [PATCH 079/160] [WIP] implement kernel grid

---
 src/colvarbias_abf.cpp | 24 ++++++++++++++++++++----
 src/colvarbias_abf.h   |  9 ++++++++-
 src/colvargrid.cpp     | 32 +++++++++++++++++++++++++++++---
 src/colvargrid.h       | 20 +++++++++++++++++---
 4 files changed, 74 insertions(+), 11 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 474d3dd77..80f146a26 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -180,17 +180,33 @@ int colvarbias_abf::init(std::string const &conf)
     /// Optional custom configuration string for grid parameters
     std::string grid_conf;
     key_lookup(conf, "grid", &grid_conf);
+    if (get_keyval(conf, "smoothing", smoothing) && smoothing > 0.0) {
+      // Doing smoothed ABF
+      b_smoothed = true;
+      weights.reset(new colvar_grid_scalar(colvars, grid_conf));
+      gradients.reset(new colvar_grid_gradient(colvars, weights));
+      weights->has_parent_data = true;
+    } else {
+      // Doing standard discretized ABF
+      b_smoothed = false;
+      samples.reset(new colvar_grid_count(colvars, grid_conf));
+      gradients.reset(new colvar_grid_gradient(colvars, samples)); // Also use samples as template for sizes
+      samples->has_parent_data = true;
+    }
 
-    samples.reset(new colvar_grid_count(colvars, grid_conf));
   }
-  gradients.reset(new colvar_grid_gradient(colvars, samples)); // Also use samples as template for sizes
 
   gradients->full_samples = full_samples;
   gradients->min_samples = min_samples;
 
   if (shared_on) {
-    local_samples.reset(new colvar_grid_count(colvars, samples));
-    local_gradients.reset(new colvar_grid_gradient(colvars, local_samples));
+    if (b_smoothed)
+      local_samples.reset(new colvar_grid_count(colvars, samples));
+    else {
+      local_weights.reset(new colvar_grid_scalar(colvars, weights));
+      local_gradients.reset(new colvar_grid_gradient(colvars, local_weights));
+    }
+
   }
 
   // Data for eABF z-based estimator
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 9a613f50c..3ae00cc68 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -102,6 +102,8 @@ class colvarbias_abf : public colvarbias {
   std::shared_ptr<colvar_grid_gradient> gradients;
   /// n-dim grid of number of samples
   std::shared_ptr<colvar_grid_count>    samples;
+  /// n-dim grid of sampling weights for smoothed ABF
+  std::shared_ptr<colvar_grid_scalar>    weights;
   /// n-dim grid of pmf (dimension 1 to 3)
   std::shared_ptr<colvargrid_integrate>  pmf;
   /// n-dim grid: average force on "real" coordinate for eABF z-based estimator
@@ -112,7 +114,8 @@ class colvarbias_abf : public colvarbias {
   std::shared_ptr<colvar_grid_gradient> czar_gradients;
   /// n-dim grid of CZAR pmf (dimension 1 to 3)
   std::shared_ptr<colvargrid_integrate>  czar_pmf;
-
+  /// use kernel grid version of ABF ?
+  bool b_smoothed;
   /// Calculate system force for all colvars
   int update_system_force();
 
@@ -142,14 +145,18 @@ class colvarbias_abf : public colvarbias {
   // eABF/CZAR local data last shared
   std::unique_ptr<colvar_grid_gradient> z_gradients_in;
   std::shared_ptr<colvar_grid_count>    z_samples_in;
+  std::shared_ptr<colvar_grid_scalar>    z_weights_in;
+
   // ABF data from local replica only in shared ABF
   std::shared_ptr<colvar_grid_gradient> local_gradients;
   std::shared_ptr<colvar_grid_count>    local_samples;
+  std::shared_ptr<colvar_grid_scalar> local_weights;
   std::unique_ptr<colvargrid_integrate>  local_pmf;
   // eABF/CZAR data collected from all replicas in shared eABF on replica 0
   // if non-shared, aliases of regular CZAR grids, for output purposes
   std::shared_ptr<colvar_grid_gradient> global_z_gradients;
   std::shared_ptr<colvar_grid_count>    global_z_samples;
+  std::shared_ptr<colvar_grid_scalar>    global_z_weights;
   std::shared_ptr<colvar_grid_gradient> global_czar_gradients;
   std::shared_ptr<colvargrid_integrate>  global_czar_pmf;
 
diff --git a/src/colvargrid.cpp b/src/colvargrid.cpp
index 23ff93829..dee837961 100644
--- a/src/colvargrid.cpp
+++ b/src/colvargrid.cpp
@@ -17,7 +17,7 @@
 #include "colvargrid_def.h"
 
 colvar_grid_gradient::colvar_grid_gradient()
-  : colvar_grid<cvm::real>(), samples(NULL)
+  : colvar_grid<cvm::real>(), samples(NULL), weights(NULL)
 {}
 
 
@@ -25,15 +25,26 @@ colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars,
                                            std::shared_ptr<colvar_grid_count> samples_in,
                                            std::shared_ptr<const colvar_grid_params> params,
                                            std::string config)
-  : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, params ? params : samples_in, config), samples(samples_in)
+  : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, params ? params : samples_in, config), samples(samples_in), weights(NULL)
 {
   if (samples_in)
     samples_in->has_parent_data = true;
 }
 
+colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars,
+                                           std::shared_ptr<colvar_grid_scalar> weights_in,
+                                           std::shared_ptr<const colvar_grid_params> params,
+                                           std::string config)
+  : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, params, config), samples(NULL), weights(weights_in) //TODO are we sure ?
+{
+  if (weights_in)
+    weights_in->has_parent_data = true;
+}
+
+
 colvar_grid_gradient::colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_count> samples_in)
   : colvar_grid<cvm::real>(filename, 0),
-    samples(samples_in)
+    samples(samples_in), weights(NULL)
 {
   // We have called the colvar_grid constructor, which doesn't know about samples
   if (samples) {
@@ -46,6 +57,21 @@ colvar_grid_gradient::colvar_grid_gradient(std::string const &filename, std::sha
   }
 }
 
+colvar_grid_gradient::colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_scalar> weights_in)
+  : colvar_grid<cvm::real>(filename, 0),
+    samples(NULL), weights(weights_in)
+{
+  // We have called the colvar_grid constructor, which doesn't know about samples
+  if (weights) {
+    // Need to multiply by weights
+    for (size_t i = 0; i < weights->data.size(); i++) {
+      for (size_t a = 0; a < nd; a++) {
+        data[i*nd+a] *= weights->data[i];
+      }
+    }
+  }
+}
+
 std::string colvar_grid_gradient::get_state_params() const
 {
   return colvar_grid<cvm::real>::get_state_params();
diff --git a/src/colvargrid.h b/src/colvargrid.h
index fc10e13cf..ec642dedb 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1419,7 +1419,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   /// \brief Provide the sample count by which each binned value
   /// should be divided
   std::shared_ptr<colvar_grid_count> samples;
-
+  /// Continuous weights instead of samples, eg. for smoothed ABF
+  std::shared_ptr<colvar_grid_scalar> weights;
   /// Default constructor
   colvar_grid_gradient();
 
@@ -1436,12 +1437,19 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
   /// Constructor from a multicol file
   colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_count> samples_in = nullptr);
+  colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_scalar> weights_in = nullptr);
+
 
   /// Constructor from a vector of colvars and a pointer to the count grid, with extra params
   colvar_grid_gradient(std::vector<colvar *> &colvars,
                        std::shared_ptr<colvar_grid_count> samples_in = nullptr,
                        std::shared_ptr<const colvar_grid_params> params = nullptr,
                        std::string config = std::string());
+  colvar_grid_gradient(std::vector<colvar *> &colvars,
+                       std::shared_ptr<colvar_grid_scalar> weights_in,
+                       std::shared_ptr<const colvar_grid_params> params,
+                       std::string config);
+
 
   /// Parameters for smoothing data with low sampling
   int full_samples;
@@ -1537,9 +1545,15 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
   /// \brief Accumulate the gradient based on the force (i.e. sums the
   /// opposite of the force)
-  inline void acc_force(std::vector<int> const &ix, cvm::real const *forces) {
+  inline void acc_force(std::vector<int> const &ix, cvm::real const *forces, bool b_smoothed = false,
+                              cvm::real fact = 1.0) {
     for (size_t imult = 0; imult < mult; imult++) {
-      data[address(ix) + imult] -= forces[imult];
+      data[address(ix) + imult] -= forces[imult] * fact;
+    }
+    if (samples)
+      samples->incr_count(ix);
+    if (b_smoothed && weights) {
+      weights->incr_weight(ix,fact);
     }
   }
 

From fbae03dcb16c82598bbab45140bb6fa8fcf14425 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 14 Nov 2025 11:29:11 +0100
Subject: [PATCH 080/160] update file with new implementation

---
 colvartools/poisson_integrator_conv.cpp   |  3 +-
 src/colvarbias_abf.cpp                    |  3 +-
 src/colvarbias_histogram_reweight_amd.cpp |  5 +-
 src/colvarbias_meta.cpp                   | 10 +--
 src/colvargrid.h                          | 88 ++++++++++++++++++++---
 5 files changed, 91 insertions(+), 18 deletions(-)

diff --git a/colvartools/poisson_integrator_conv.cpp b/colvartools/poisson_integrator_conv.cpp
index 9559bc479..6bc1d0afd 100644
--- a/colvartools/poisson_integrator_conv.cpp
+++ b/colvartools/poisson_integrator_conv.cpp
@@ -17,7 +17,8 @@ int main (int argc, char *argv[]) {
   proxy->colvars = new colvarmodule(proxy); // This could be omitted if we used the colvarproxy_stub class
 
   std::string gradfile (argv[1]);
-  std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile);
+  std::shared_ptr<colvar_grid_count> const nullpointer = nullptr;
+  std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile, nullpointer);
   if (cvm::get_error()) { return -1; }
 
   cvm::real err = 1.;
diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 80f146a26..bdc381926 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -179,6 +179,7 @@ int colvarbias_abf::init(std::string const &conf)
   {
     /// Optional custom configuration string for grid parameters
     std::string grid_conf;
+    cvm::real smoothing;
     key_lookup(conf, "grid", &grid_conf);
     if (get_keyval(conf, "smoothing", smoothing) && smoothing > 0.0) {
       // Doing smoothed ABF
@@ -575,7 +576,7 @@ int colvarbias_abf::replica_share() {
     // in which case local arrays have not been initialized yet
     local_samples.reset(new colvar_grid_count(colvars, samples));
     local_gradients.reset(new colvar_grid_gradient(colvars, local_samples));
-    local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted));
+    local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
   }
   // Calculate the delta gradient and count for the local replica
   last_gradients->delta_grid(*gradients);
diff --git a/src/colvarbias_histogram_reweight_amd.cpp b/src/colvarbias_histogram_reweight_amd.cpp
index b0e6b1c0f..ee7fd4380 100644
--- a/src/colvarbias_histogram_reweight_amd.cpp
+++ b/src/colvarbias_histogram_reweight_amd.cpp
@@ -33,9 +33,10 @@ int colvarbias_reweightaMD::init(std::string const &conf) {
   grid_count.reset(new colvar_grid_scalar(colvars, nullptr, false, grid_conf));
   grid_count->request_actual_value();
   grid->request_actual_value();
+  std::shared_ptr<colvar_grid_count> nullpointer =  nullptr;
   pmf_grid_exp_avg.reset(new colvar_grid_scalar(colvars, grid_count));
   if (b_write_gradients) {
-    grad_grid_exp_avg.reset(new colvar_grid_gradient(colvars, nullptr, grid_count));
+    grad_grid_exp_avg.reset(new colvar_grid_gradient(colvars, nullpointer, grid_count));
   }
   if (b_use_cumulant_expansion) {
     grid_dV.reset(new colvar_grid_scalar(colvars, grid_count));
@@ -44,7 +45,7 @@ int colvarbias_reweightaMD::init(std::string const &conf) {
     grid_dV->request_actual_value();
     grid_dV_square->request_actual_value();
     if (b_write_gradients) {
-      grad_grid_cumulant.reset(new colvar_grid_gradient(colvars, nullptr, grid_count));
+      grad_grid_cumulant.reset(new colvar_grid_gradient(colvars, nullpointer, grid_count));
     }
   }
   previous_bin.assign(num_variables(), -1);
diff --git a/src/colvarbias_meta.cpp b/src/colvarbias_meta.cpp
index bad8f2caa..0ddc83274 100644
--- a/src/colvarbias_meta.cpp
+++ b/src/colvarbias_meta.cpp
@@ -18,6 +18,8 @@
 #include "colvarbias_meta.h"
 #include "colvars_memstream.h"
 
+std::shared_ptr<colvar_grid_count> const nullpointer = nullptr;
+
 
 colvarbias_meta::colvarbias_meta(char const *key)
   : colvarbias(key), colvarbias_ti(key)
@@ -158,7 +160,7 @@ int colvarbias_meta::init(std::string const &conf)
 
     if (!hills_energy) {
       hills_energy.reset(new colvar_grid_scalar(colvars, nullptr, false, grid_conf));
-      hills_energy_gradients.reset(new colvar_grid_gradient(colvars, nullptr, hills_energy));
+      hills_energy_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, hills_energy));
     }
 
   } else {
@@ -1101,7 +1103,7 @@ int colvarbias_meta::update_replicas_registry()
               ->hills_energy.reset(new colvar_grid_scalar(colvars, hills_energy));
           (replicas.back())
               ->hills_energy_gradients.reset(
-                  new colvar_grid_gradient(colvars, nullptr, hills_energy));
+                  new colvar_grid_gradient(colvars, nullpointer, hills_energy));
         }
 
         if (is_enabled(f_cvb_calc_ti_samples)) {
@@ -1378,7 +1380,7 @@ template <typename IST> IST &colvarbias_meta::read_state_data_template_(IST &is)
       hills_energy_backup = std::move(hills_energy);
       hills_energy_gradients_backup = std::move(hills_energy_gradients);
       hills_energy.reset(new colvar_grid_scalar(colvars, hills_energy));
-      hills_energy_gradients.reset(new colvar_grid_gradient(colvars, nullptr, hills_energy));
+      hills_energy_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, hills_energy));
     }
 
     read_grid_data_template_<IST, colvar_grid_scalar>(is, "hills_energy", hills_energy.get(),
@@ -1491,7 +1493,7 @@ void colvarbias_meta::rebin_grids_after_restart()
     std::shared_ptr<colvar_grid_scalar> new_hills_energy(
         new colvar_grid_scalar(colvars, nullptr, false, grid_conf));
     std::shared_ptr<colvar_grid_gradient> new_hills_energy_gradients(
-        new colvar_grid_gradient(colvars, nullptr, new_hills_energy));
+        new colvar_grid_gradient(colvars, nullpointer, new_hills_energy));
 
     if (cvm::debug()) {
       std::ostringstream tmp_os;
diff --git a/src/colvargrid.h b/src/colvargrid.h
index ec642dedb..a6aa71a97 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1405,6 +1405,10 @@ class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<
     }
     return sqrt(sum2 / this->data.size());
   };
+  void increase(std::vector<int> const &ix, cvm::real fact)
+  {
+    this->data[this->address(ix)] += fact;
+  }
 };
 
 
@@ -1436,19 +1440,19 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   //                      std::string config = std::string());
 
   /// Constructor from a multicol file
-  colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_count> samples_in = nullptr);
-  colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_scalar> weights_in = nullptr);
+  explicit colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_count> samples_in = nullptr);
+  explicit colvar_grid_gradient(std::string const &filename, std::shared_ptr<colvar_grid_scalar> weights_in= nullptr);
 
 
-  /// Constructor from a vector of colvars and a pointer to the count grid, with extra params
-  colvar_grid_gradient(std::vector<colvar *> &colvars,
+  /// Constructor from a vector of colvars and a pointer to the count grid
+  explicit colvar_grid_gradient(std::vector<colvar *> &colvars,
                        std::shared_ptr<colvar_grid_count> samples_in = nullptr,
                        std::shared_ptr<const colvar_grid_params> params = nullptr,
                        std::string config = std::string());
-  colvar_grid_gradient(std::vector<colvar *> &colvars,
+  explicit  colvar_grid_gradient(std::vector<colvar *> &colvars,
                        std::shared_ptr<colvar_grid_scalar> weights_in,
-                       std::shared_ptr<const colvar_grid_params> params,
-                       std::string config);
+                       std::shared_ptr<const colvar_grid_params> params = nullptr,
+                       std::string config = std::string());
 
 
   /// Parameters for smoothing data with low sampling
@@ -1551,9 +1555,73 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       data[address(ix) + imult] -= forces[imult] * fact;
     }
     if (samples)
-      samples->incr_count(ix);
-    if (b_smoothed && weights) {
-      weights->incr_weight(ix,fact);
+      samples->increase(ix, fact);
+    else if (b_smoothed && weights) {
+      weights->increase(ix,fact);
+    }
+  }
+    /// \brief Accumulate the gradient based on the force (i.e. sums the
+  /// opposite of the force)
+  inline void acc_abf_force(std::vector<colvarvalue> const &cv,
+                        cvm::real const *force,
+                        bool b_smoothed,
+                        cvm::real smoothing) {
+
+    int i, imin, imax, j, jmin, jmax;
+    std::vector<int> bin(nd, 0);
+
+    if (b_smoothed) { // Distribute over smoothing function (cosine)
+      // Separate out 1D and 2D cases, as walking an arbitrary dimension grid
+      // is a little more complicated (see abf_integrate for an example)
+      switch (nd) {
+
+      case 1:
+        // for cosine-based function, non-zero between -smoothing and +smoothing
+        imin = value_to_bin_scalar(cv[0], 0) - int(smoothing);
+        imax = value_to_bin_scalar(cv[0], 0) + int(smoothing);
+        for (i = imin; i <= imax; i++) {
+          // Delta is the distance from the center of bin i to the current cv value
+          // Smoothing is expressed in units of width
+          cvm::real delta = (cv[0] - bin_to_value_scalar(i, 0)) / (smoothing * widths[0]);
+          // weight function has integral dx, same as the discrete case (function equal to 1 over one bin)
+          cvm::real fact = 0.5 * (cos(delta * PI) + 1.) / smoothing;
+          bin[0] = i;
+          acc_force(bin, force, true, fact);
+        }
+        break;
+
+      case 2:
+        // for cosine-based function, non-zero between -smoothing and +smoothing
+        imin = value_to_bin_scalar(cv[0], 0) - int(smoothing);
+        imax = value_to_bin_scalar(cv[0], 0) + int(smoothing);
+        jmin = value_to_bin_scalar(cv[1], 1) - int(smoothing);
+        jmax = value_to_bin_scalar(cv[1], 1) + int(smoothing);
+        for (i = imin; i <= imax; i++) {
+          for (j = jmin; j <= jmax; j++) {
+            // Delta is the distance from the center of bin i,j to the current cv value
+            // Smoothing is expressed in units of width
+            cvm::real delta0 = (cv[0] - bin_to_value_scalar(i, 0)) / (widths[0]);
+            cvm::real delta1 = (cv[1] - bin_to_value_scalar(j, 1)) / (widths[1]);
+            cvm::real delta = sqrt(delta0 * delta0 + delta1 * delta1) / smoothing;
+            // weight function has integral dx, same as the discrete case (function equal to 1 over one bin)
+            cvm::real fact = 0.5 * (cos(delta * PI) + 1.) / (smoothing * smoothing);
+            bin[0] = i;
+            bin[1] = j;
+            acc_force(bin, force, true, fact);
+          }
+        }
+        break;
+
+      default:
+        cvm::error("Error: smoothed ABF is not implemented for dimension > 2.\n");
+        return;
+      }
+
+    } else {
+      for (size_t i = 0; i < nd; i++) {
+        bin[i] = current_bin_scalar(i);
+      }
+      acc_force(bin, force);
     }
   }
 

From cff0510b0be6679e65d813c19207b922b00b4f3b Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 14 Nov 2025 13:48:20 +0100
Subject: [PATCH 081/160] change argument value so it doesn't shadow class
 attribute

---
 src/colvargrid.h | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index a6aa71a97..25f587038 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1562,7 +1562,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   }
     /// \brief Accumulate the gradient based on the force (i.e. sums the
   /// opposite of the force)
-  inline void acc_abf_force(std::vector<colvarvalue> const &cv,
+  inline void acc_abf_force(std::vector<colvarvalue> const &cv_value,
                         cvm::real const *force,
                         bool b_smoothed,
                         cvm::real smoothing) {
@@ -1577,12 +1577,12 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
       case 1:
         // for cosine-based function, non-zero between -smoothing and +smoothing
-        imin = value_to_bin_scalar(cv[0], 0) - int(smoothing);
-        imax = value_to_bin_scalar(cv[0], 0) + int(smoothing);
+        imin = value_to_bin_scalar(cv_value[0], 0) - int(smoothing);
+        imax = value_to_bin_scalar(cv_value[0], 0) + int(smoothing);
         for (i = imin; i <= imax; i++) {
           // Delta is the distance from the center of bin i to the current cv value
           // Smoothing is expressed in units of width
-          cvm::real delta = (cv[0] - bin_to_value_scalar(i, 0)) / (smoothing * widths[0]);
+          cvm::real delta = (cv_value[0] - bin_to_value_scalar(i, 0)) / (smoothing * widths[0]);
           // weight function has integral dx, same as the discrete case (function equal to 1 over one bin)
           cvm::real fact = 0.5 * (cos(delta * PI) + 1.) / smoothing;
           bin[0] = i;
@@ -1592,16 +1592,16 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
       case 2:
         // for cosine-based function, non-zero between -smoothing and +smoothing
-        imin = value_to_bin_scalar(cv[0], 0) - int(smoothing);
-        imax = value_to_bin_scalar(cv[0], 0) + int(smoothing);
-        jmin = value_to_bin_scalar(cv[1], 1) - int(smoothing);
-        jmax = value_to_bin_scalar(cv[1], 1) + int(smoothing);
+        imin = value_to_bin_scalar(cv_value[0], 0) - int(smoothing);
+        imax = value_to_bin_scalar(cv_value[0], 0) + int(smoothing);
+        jmin = value_to_bin_scalar(cv_value[1], 1) - int(smoothing);
+        jmax = value_to_bin_scalar(cv_value[1], 1) + int(smoothing);
         for (i = imin; i <= imax; i++) {
           for (j = jmin; j <= jmax; j++) {
             // Delta is the distance from the center of bin i,j to the current cv value
             // Smoothing is expressed in units of width
-            cvm::real delta0 = (cv[0] - bin_to_value_scalar(i, 0)) / (widths[0]);
-            cvm::real delta1 = (cv[1] - bin_to_value_scalar(j, 1)) / (widths[1]);
+            cvm::real delta0 = (cv_value[0] - bin_to_value_scalar(i, 0)) / (widths[0]);
+            cvm::real delta1 = (cv_value[1] - bin_to_value_scalar(j, 1)) / (widths[1]);
             cvm::real delta = sqrt(delta0 * delta0 + delta1 * delta1) / smoothing;
             // weight function has integral dx, same as the discrete case (function equal to 1 over one bin)
             cvm::real fact = 0.5 * (cos(delta * PI) + 1.) / (smoothing * smoothing);

From 6e9d74f46b32a880e032ba99f656feede5e55956 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 19 Nov 2025 13:15:01 +0100
Subject: [PATCH 082/160] [WIP] continue implementing kernel grid

---
 src/colvarbias_abf.cpp | 130 ++++++++++++++++++++++++++++++++++-------
 src/colvarbias_abf.h   |   2 +
 src/colvargrid.h       |   2 +-
 3 files changed, 111 insertions(+), 23 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index bdc381926..6fb9b6a2d 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -221,11 +221,27 @@ int colvarbias_abf::init(std::string const &conf)
                colvarparse::parse_silent);
 
     z_bin.assign(num_variables(), 0);
-    z_samples.reset(new colvar_grid_count(colvars, samples));
-    z_samples->request_actual_value();
-    z_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+    if (b_smoothed) {
+      z_samples.reset(new colvar_grid_count(colvars, samples));
+      z_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+      z_samples->request_actual_value();
+
+    }
+    else {
+      z_weights.reset(new colvar_grid_scalar(colvars, weights));
+      z_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
+      z_weights->request_actual_value();
+    }
+
     z_gradients->request_actual_value();
-    czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+    if (b_smoothed) {
+      std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
+      czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+    }
+    else {
+      std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
+      czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+    }
   }
 
   get_keyval(conf, "integrate", b_integrate, num_variables() <= 3); // Integrate for output if d<=3
@@ -256,6 +272,19 @@ int colvarbias_abf::init(std::string const &conf)
   if (b_CZAR_estimator && shared_on && cvm::main()->proxy->replica_index() == 0) {
     // The pointers below are used for outputting CZAR data
     // Allocate grids for collected global data, on replica 0 only
+    if (b_smoothed) {
+      global_z_samples.reset(new colvar_grid_count(colvars, weights));
+      global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_weights));
+      std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+    }
+    else {
+      //TODO: add new constructor method
+      std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, samples));
+      global_z_samples.reset(new colvar_grid_count(colvars, samples));
+      global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
+    }
     global_z_samples.reset(new colvar_grid_count(colvars, samples));
     global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
     global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples, samples));
@@ -264,6 +293,7 @@ int colvarbias_abf::init(std::string const &conf)
     // otherwise they are just aliases for the local CZAR grids
     global_z_samples = z_samples;
     global_z_gradients = z_gradients;
+    global_z_weights = z_weights;
     global_czar_gradients = czar_gradients;
     global_czar_pmf = czar_pmf;
   }
@@ -272,8 +302,15 @@ int colvarbias_abf::init(std::string const &conf)
   // This used to be only if "shared" was defined,
   // but now we allow calling share externally (e.g. from Tcl).
   if (b_CZAR_estimator) {
-    z_samples_in.reset(new colvar_grid_count(colvars, samples));
-    z_gradients_in.reset(new colvar_grid_gradient(colvars, z_samples_in));
+    if (b_smoothed) {
+      z_samples_in.reset(new colvar_grid_count(colvars, weights));
+      z_gradients_in.reset(new colvar_grid_gradient(colvars, z_weights_in));
+    }
+    else {
+      z_samples_in.reset(new colvar_grid_count(colvars, samples));
+      z_gradients_in.reset(new colvar_grid_gradient(colvars, z_samples_in));
+    }
+
   }
   last_samples.reset(new colvar_grid_count(colvars, samples));
   last_gradients.reset(new colvar_grid_gradient(colvars, last_samples));
@@ -688,13 +725,26 @@ int colvarbias_abf::replica_share_CZAR() {
   char* msg_data = new char[msg_total];
 
   if (cvm::main()->proxy->replica_index() == 0) {
-     if (!global_z_samples) {
+    if (!global_z_samples && !global_z_weights) {
       // We arrive here if sharing has just been enabled by a script
       // Allocate grids for collective data, on replica 0 only
       // overriding CZAR grids that are equal to local ones by default
-      global_z_samples.reset(new colvar_grid_count(colvars, samples));
-      global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
+
+      // since colvar_grid is derived from colvar_grid params using samples as a colvar_grid_param allows to have access
+      // to all of samples' parameters
+      if (b_smoothed) {
+        global_z_samples.reset(new colvar_grid_count(colvars, weights));
+        global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_weights);
+        std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
+        global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
+      }
+      else {
+        // TODO: update with new constructor
+        std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
+        global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, samples));
+        global_z_samples.reset(new colvar_grid_count(colvars, samples));
+        global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_samples);
+      }
       global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
     }
 
@@ -712,13 +762,21 @@ int colvarbias_abf::replica_share_CZAR() {
 
       // Map the deltas from the others into the grids.
       // Re-use z_gradients_in, erasing its contents each time
+      // TODO
       z_gradients_in->raw_data_in((cvm::real*)(&msg_data[0]));
-      z_samples_in->raw_data_in((size_t*)(&msg_data[samp_start]));
+      if (b_smoothed) {
+        z_weights_in->raw_data_in((cvm::real*)(&msg_data[samp_start]));
+        global_z_weights ->add_grid(*z_weights_in);
 
+      }
+      else {
+        z_samples_in->raw_data_in((size_t*)(&msg_data[samp_start]));
+        global_z_samples->add_grid(*z_samples_in);
+
+      }
       // Combine the new gradient and count of the other replicas
       // with Replica 0's current state
       global_z_gradients->add_grid(*z_gradients_in);
-      global_z_samples->add_grid(*z_samples_in);
     }
   } else {
     // All other replicas send their current z gradient and z count.
@@ -796,6 +854,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
 
   // The following are local aliases for the class' unique pointers
   colvar_grid_count *samples_out, *z_samples_out;
+  colvar_grid_scalar *weights_out, *z_weights_out;
   colvar_grid_gradient *gradients_out, *z_gradients_out, *czar_gradients_out;
   colvargrid_integrate *pmf_out, *czar_pmf_out;
 
@@ -807,22 +866,37 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     // Update the divergence before integrating the local PMF below
     // only needs to happen here, just before output
     local_pmf->set_div();
-    z_samples_out = z_samples.get();
+    if (b_smoothed) {
+      weights_out = local_weights.get();
+      z_weights_out = z_weights.get();
+    }
+    else {
+      samples_out = local_samples.get();
+      z_samples_out = z_samples.get();
+    }
     z_gradients_out = z_gradients.get();
     czar_gradients_out = czar_gradients.get();
     czar_pmf_out = czar_pmf.get();
   } else {
-    samples_out = samples.get();
     gradients_out = gradients.get();
     pmf_out = pmf.get();
     // Note: outside of shared ABF, "global" CZAR grids are just the local ones
-    z_samples_out = global_z_samples.get();
+    if (b_smoothed) {
+      weights_out = weights.get();
+      z_weights_out = global_z_weights.get();
+    }
+    else {
+      samples_out = samples.get();
+      z_samples_out = global_z_samples.get();
+    }
     z_gradients_out = global_z_gradients.get();
     czar_gradients_out = global_czar_gradients.get();
     czar_pmf_out = global_czar_pmf.get();
   }
-
-  write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close);
+  if (b_smoothed)
+    write_grid_to_file<colvar_grid_scalar>(weights_out, prefix + ".count", close);
+  else
+    write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close);
   write_grid_to_file<colvar_grid_gradient>(gradients_out, prefix + ".grad", close);
 
   if (b_integrate) {
@@ -836,7 +910,10 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
 
   if (b_CZAR_estimator) {
     // Write eABF CZAR-related quantities
-    write_grid_to_file<colvar_grid_count>(z_samples_out, prefix + ".zcount", close);
+    if (b_smoothed)
+      write_grid_to_file<colvar_grid_scalar>(z_weights_out, prefix + ".zcount", close);
+    else
+      write_grid_to_file<colvar_grid_count>(z_samples_out, prefix + ".zcount", close);
     if (b_czar_window_file) {
       write_grid_to_file<colvar_grid_gradient>(z_gradients_out, prefix + ".zgrad", close);
     }
@@ -845,10 +922,19 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (cvm::step_relative() > 0) {
       for (std::vector<int> iz_bin = czar_gradients_out->new_index();
             czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) {
-        unsigned long count = z_samples_out->value_output(iz_bin);
-        for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) {
-          czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n)
-            - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n) * static_cast<cvm::real>(count), n);
+        if (b_smoothed) {
+          cvm::real weight = z_weights_out->value_output(iz_bin);
+          for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) {
+            czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n)
+            - proxy->target_temperature() * proxy->boltzmann() * z_weights_out->log_gradient_finite_diff(iz_bin, n) * weight, n);
+          }
+        }
+        else {
+          unsigned long count = z_samples_out->value_output(iz_bin);
+          for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) {
+            czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n)
+              - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n)* static_cast<cvm::real>(count), n);
+          }
         }
       }
     }
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 3ae00cc68..026db37e7 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -110,6 +110,8 @@ class colvarbias_abf : public colvarbias {
   std::shared_ptr<colvar_grid_gradient> z_gradients;
   /// n-dim grid of number of samples on "real" coordinate for eABF z-based estimator
   std::shared_ptr<colvar_grid_count>    z_samples;
+  std::shared_ptr<colvar_grid_scalar>    z_weights;
+
   /// n-dim grid containing CZAR estimator of "real" free energy gradients
   std::shared_ptr<colvar_grid_gradient> czar_gradients;
   /// n-dim grid of CZAR pmf (dimension 1 to 3)
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 25f587038..2c7112bdf 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1565,7 +1565,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   inline void acc_abf_force(std::vector<colvarvalue> const &cv_value,
                         cvm::real const *force,
                         bool b_smoothed,
-                        cvm::real smoothing) {
+                        cvm::real smoothing = 2.0) {
 
     int i, imin, imax, j, jmin, jmax;
     std::vector<int> bin(nd, 0);

From 11d8ea5fb530e4cc7658980b36c1cb7a97b60026 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 10 Dec 2025 16:45:59 +0100
Subject: [PATCH 083/160] [WIP] continue implementing kernel grid

---
 src/colvarbias_abf.cpp       | 126 +++++++++++++++++++++++------------
 src/colvarbias_abf.h         |   2 +
 src/colvargrid.cpp           |   8 ++-
 src/colvargrid.h             |  37 +++++++---
 src/colvargrid_integrate.cpp |  28 +++++++-
 src/colvarmodule.cpp         |  10 ++-
 6 files changed, 154 insertions(+), 57 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 6fb9b6a2d..93c09100c 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -179,16 +179,17 @@ int colvarbias_abf::init(std::string const &conf)
   {
     /// Optional custom configuration string for grid parameters
     std::string grid_conf;
-    cvm::real smoothing;
     key_lookup(conf, "grid", &grid_conf);
     if (get_keyval(conf, "smoothing", smoothing) && smoothing > 0.0) {
       // Doing smoothed ABF
+      cvm::log("Kernel version of abf is in use");
       b_smoothed = true;
       weights.reset(new colvar_grid_scalar(colvars, grid_conf));
       gradients.reset(new colvar_grid_gradient(colvars, weights));
       weights->has_parent_data = true;
     } else {
       // Doing standard discretized ABF
+      cvm::log("Standard ABF is in use");
       b_smoothed = false;
       samples.reset(new colvar_grid_count(colvars, grid_conf));
       gradients.reset(new colvar_grid_gradient(colvars, samples)); // Also use samples as template for sizes
@@ -201,7 +202,7 @@ int colvarbias_abf::init(std::string const &conf)
   gradients->min_samples = min_samples;
 
   if (shared_on) {
-    if (b_smoothed)
+    if (!b_smoothed)
       local_samples.reset(new colvar_grid_count(colvars, samples));
     else {
       local_weights.reset(new colvar_grid_scalar(colvars, weights));
@@ -222,21 +223,21 @@ int colvarbias_abf::init(std::string const &conf)
 
     z_bin.assign(num_variables(), 0);
     if (b_smoothed) {
-      z_samples.reset(new colvar_grid_count(colvars, samples));
-      z_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
-      z_samples->request_actual_value();
-
-    }
-    else {
       z_weights.reset(new colvar_grid_scalar(colvars, weights));
       z_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
       z_weights->request_actual_value();
     }
+    else {
+      z_samples.reset(new colvar_grid_count(colvars, samples));
+      z_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+      z_samples->request_actual_value();
+    }
 
     z_gradients->request_actual_value();
     if (b_smoothed) {
       std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
-      czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+      //TODO: use new constructor
+      czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, weights));
     }
     else {
       std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
@@ -262,7 +263,7 @@ int colvarbias_abf::init(std::string const &conf)
 
     pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted));
     if (b_CZAR_estimator) {
-      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients));
+      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients, integrate_weighted));
     }
     if (shared_on) {
       local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted));
@@ -273,21 +274,18 @@ int colvarbias_abf::init(std::string const &conf)
     // The pointers below are used for outputting CZAR data
     // Allocate grids for collected global data, on replica 0 only
     if (b_smoothed) {
-      global_z_samples.reset(new colvar_grid_count(colvars, weights));
+      //TODO: create and use new constructor method
+      global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_weights));
       std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, weights));
     }
     else {
-      //TODO: add new constructor method
       std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, samples));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
       global_z_samples.reset(new colvar_grid_count(colvars, samples));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
     }
-    global_z_samples.reset(new colvar_grid_count(colvars, samples));
-    global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
-    global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples, samples));
     global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
   } else {
     // otherwise they are just aliases for the local CZAR grids
@@ -303,7 +301,7 @@ int colvarbias_abf::init(std::string const &conf)
   // but now we allow calling share externally (e.g. from Tcl).
   if (b_CZAR_estimator) {
     if (b_smoothed) {
-      z_samples_in.reset(new colvar_grid_count(colvars, weights));
+      z_weights_in.reset(new colvar_grid_scalar(colvars, weights));
       z_gradients_in.reset(new colvar_grid_gradient(colvars, z_weights_in));
     }
     else {
@@ -312,8 +310,14 @@ int colvarbias_abf::init(std::string const &conf)
     }
 
   }
-  last_samples.reset(new colvar_grid_count(colvars, samples));
-  last_gradients.reset(new colvar_grid_gradient(colvars, last_samples));
+  if (b_smoothed) {
+    last_weights.reset(new colvar_grid_scalar(colvars, weights));
+    last_gradients.reset(new colvar_grid_gradient(colvars, last_weights));
+  }
+  else {
+    last_samples.reset(new colvar_grid_count(colvars, samples));
+    last_gradients.reset(new colvar_grid_gradient(colvars, last_samples));
+  }
   // Any data collected after now is new for shared ABF purposes
   shared_last_step = cvm::step_absolute();
 
@@ -379,7 +383,12 @@ int colvarbias_abf::update()
 
   size_t i;
   for (i = 0; i < num_variables(); i++) {
-    bin[i] = samples->current_bin_scalar(i);
+    if (samples)
+      bin[i] = samples->current_bin_scalar(i);
+    else {
+      // TODO: faire en sorte que ça marche return value_to_bin_scalar(use_actual_value[i] ? cv[i]->actual_value() : cv[i]->value(), i);
+      bin[i] = weights->current_bin_scalar(i);
+    }
     if (colvars[i]->is_enabled(f_cv_total_force_current_step)) {
       force_bin[i] = bin[i];
     }
@@ -406,12 +415,13 @@ int colvarbias_abf::update()
     if (cvm::step_relative() > 0 || cvm::proxy->total_forces_same_step()) {
       // Note: this will skip step 0 data when available in some cases (extended system),
       // but not doing so would make the code more complex
-      if (samples->index_ok(force_bin)) {
+      bool is_ok = (samples ? samples->index_ok(force_bin) : false) ||
+             (weights ? weights->index_ok(force_bin) : false);
+      if (is_ok) {
         // Only if requested and within bounds of the grid...
-
         // get total force and subtract previous ABF force if necessary
         update_system_force();
-
+        //TODO: use acc_abf_force
         gradients->acc_force(force_bin, system_force);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
@@ -420,12 +430,18 @@ int colvarbias_abf::update()
 
       if ( z_gradients ) {
         for (i = 0; i < num_variables(); i++) {
-          z_bin[i] = z_samples->current_bin_scalar(i);
+          if (b_smoothed)
+            z_bin[i] = z_weights->current_bin_scalar(i);
+          else
+            z_bin[i] = z_samples->current_bin_scalar(i);
         }
-        if ( z_samples->index_ok(z_bin) ) {
+        bool is_ok = (z_samples ? z_samples->index_ok(bin) : false) ||
+             (z_weights ? z_weights->index_ok(bin) : false);
+        if (is_ok) {
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
           update_system_force();
+          //TODO: use abf_acc_force
           z_gradients->acc_force(z_bin, system_force);
         }
       }
@@ -459,8 +475,9 @@ int colvarbias_abf::update()
   }
 
   // Compute and apply the new bias, if applicable
-  if (is_enabled(f_cvb_apply_force) && samples->index_ok(bin)) {
-
+  bool is_ok = (samples ? samples->index_ok(bin) : false) ||
+             (weights ? weights->index_ok(bin) : false);
+  if (is_enabled(f_cvb_apply_force) && is_ok) {
     std::vector<cvm::real>  force(num_variables());
     calc_biasing_force(force);
 
@@ -554,8 +571,14 @@ int colvarbias_abf::calc_biasing_force(std::vector<cvm::real> &force)
     // In projected ABF, the force is the PMF gradient estimate
     pmf->vector_gradient_finite_diff(bin, force);
     // Calculate ramp factor that ensures smooth introduction of the force
-    const cvm::real count = samples->value(bin);
-    const cvm::real fact = smoothing_factor(count);
+    cvm::real coeff;
+    if (!b_smoothed) {
+       coeff = samples->value(bin);
+    }
+    else {
+      coeff = weights->value(bin);
+    }
+    const cvm::real fact = smoothing_factor(coeff);
     for (i = 0; i < num_variables(); i++) {
       force[i] *= fact;
     }
@@ -587,7 +610,7 @@ int colvarbias_abf::calc_biasing_force(std::vector<cvm::real> &force)
   // ************************************
 
 
-
+// TODO: with kernel grid
 int colvarbias_abf::replica_share() {
 
   colvarproxy *proxy = cvm::main()->proxy;
@@ -710,7 +733,7 @@ int colvarbias_abf::replica_share() {
   return COLVARS_OK;
 }
 
-
+//TODO : with Kernel grid
 int colvarbias_abf::replica_share_CZAR() {
   colvarproxy *proxy = cvm::main()->proxy;
 
@@ -733,10 +756,10 @@ int colvarbias_abf::replica_share_CZAR() {
       // since colvar_grid is derived from colvar_grid params using samples as a colvar_grid_param allows to have access
       // to all of samples' parameters
       if (b_smoothed) {
-        global_z_samples.reset(new colvar_grid_count(colvars, weights));
+        global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
         global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_weights);
         std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
-        global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
+        global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, weights));
       }
       else {
         // TODO: update with new constructor
@@ -924,6 +947,8 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
             czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) {
         if (b_smoothed) {
           cvm::real weight = z_weights_out->value_output(iz_bin);
+          czar_gradients_out->weights->set_value(iz_bin, weight);
+
           for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) {
             czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n)
             - proxy->target_temperature() * proxy->boltzmann() * z_weights_out->log_gradient_finite_diff(iz_bin, n) * weight, n);
@@ -955,12 +980,18 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
 // For Tcl implementation of selection rules.
 /// Give the total number of bins for a given bias.
 int colvarbias_abf::bin_num() {
-  return samples->number_of_points();
+  if (samples)
+    return samples->number_of_points();
+  else
+    return weights->number_of_points();
 }
 
 /// Calculate the bin index for a given bias.
 int colvarbias_abf::current_bin() {
-  return samples->current_bin_flat_bound();
+  if (samples)
+    return samples->current_bin_flat_bound();
+  else
+    return weights->current_bin_flat_bound();
 }
 
 /// Give the count at a given bin index.
@@ -969,14 +1000,21 @@ int colvarbias_abf::bin_count(int bin_index) {
     cvm::error("Error: Tried to get bin count from invalid bin index "+cvm::to_str(bin_index));
     return -1;
   }
-  return int(samples->get_value(bin_index));
+  if (samples)
+    return int(samples->get_value(bin_index));
+  else
+    return weights->get_value(bin_index);
 }
 
 // Return the average number of samples in a given "radius" around current bin
 int colvarbias_abf::colvarbias_abf::local_sample_count(int radius) {
-  return samples->local_sample_count(radius);
+  if (samples)
+    return samples->local_sample_count(radius);
+  else
+    return weights->local_sample_count(radius);
 }
 
+//TODO: read grid for kernel grid
 int colvarbias_abf::read_gradients_samples()
 {
   int err = COLVARS_OK;
@@ -985,7 +1023,10 @@ int colvarbias_abf::read_gradients_samples()
     std::string prefix = input_prefix[i];
 
     // For user-provided files, the per-bias naming scheme may not apply
-    err |= samples->read_multicol(prefix + ".count", "ABF samples file", true);
+    if (b_smoothed)
+      err |= weights->read_multicol(prefix + ".count", "ABF samples file", true);
+    else
+      err |= samples->read_multicol(prefix + ".count", "ABF samples file", true);
     err |= gradients->read_multicol(prefix + ".grad", "ABF gradient file", true);
 
     if (shared_on) {
@@ -994,8 +1035,12 @@ int colvarbias_abf::read_gradients_samples()
     }
     if (b_CZAR_estimator) {
       // Read eABF z-averaged data for CZAR
-      err |= z_samples->read_multicol(prefix + ".zcount", "eABF z-histogram file", true);
+      if (b_smoothed)
+        err |= z_weights->read_multicol(prefix + ".zcount", "eABF z-histogram file", true);
+      else
+        err |= z_samples->read_multicol(prefix + ".zcount", "eABF z-histogram file", true);
       err |= z_gradients->read_multicol(prefix + ".zgrad", "eABF z-gradient file", true);
+      //TODO: works only if the new constructor is coded
       err |= czar_gradients->read_multicol(prefix + ".czar.grad", "eABF CZAR gradient file", true);
     }
   }
@@ -1161,7 +1206,6 @@ int colvarbias_abf::write_output_files()
     write_gradients_samples(master_prefix + ".hist", false);
     history_last_step = cvm::step_absolute();
   }
-
   if (b_UI_estimator) {
     eabf_UI.calc_pmf();
     eabf_UI.write_files();
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 026db37e7..0260e07de 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -118,6 +118,7 @@ class colvarbias_abf : public colvarbias {
   std::shared_ptr<colvargrid_integrate>  czar_pmf;
   /// use kernel grid version of ABF ?
   bool b_smoothed;
+  int smoothing;
   /// Calculate system force for all colvars
   int update_system_force();
 
@@ -144,6 +145,7 @@ class colvarbias_abf : public colvarbias {
   // Data just after the last share (start of cycle) in shared ABF
   std::unique_ptr<colvar_grid_gradient> last_gradients;
   std::shared_ptr<colvar_grid_count>    last_samples;
+  std::shared_ptr<colvar_grid_scalar>    last_weights;
   // eABF/CZAR local data last shared
   std::unique_ptr<colvar_grid_gradient> z_gradients_in;
   std::shared_ptr<colvar_grid_count>    z_samples_in;
diff --git a/src/colvargrid.cpp b/src/colvargrid.cpp
index dee837961..0c67e7753 100644
--- a/src/colvargrid.cpp
+++ b/src/colvargrid.cpp
@@ -35,7 +35,7 @@ colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars,
                                            std::shared_ptr<colvar_grid_scalar> weights_in,
                                            std::shared_ptr<const colvar_grid_params> params,
                                            std::string config)
-  : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, params, config), samples(NULL), weights(weights_in) //TODO are we sure ?
+  : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, params, config), samples(NULL), weights(weights_in)
 {
   if (weights_in)
     weights_in->has_parent_data = true;
@@ -189,7 +189,11 @@ void colvar_grid_gradient::write_1D_integral(std::ostream &os)
       size_t const samples_here = samples->value(ix);
       if (samples_here)
         integral += (value(ix) / cvm::real(samples_here) - corr) * cv[0]->width;
-    } else {
+    } else if (weights) {
+      size_t const weights_here = weights->value(ix);
+      if (weights_here)
+        integral += (value(ix) / cvm::real(weights_here) - corr) * cv[0]->width;
+    }else {
       integral += (value(ix) - corr) * cv[0]->width;
     }
 
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 2c7112bdf..6082d992b 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1520,7 +1520,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   inline void vector_value(std::vector<int> const &ix, std::vector<cvm::real> &v) const
   {
     cvm::real const * p = &value(ix);
-    if (samples) {
+
+    if (samples ) {
       int count = samples->value(ix);
       if (count) {
         cvm::real invcount = 1.0 / count;
@@ -1532,7 +1533,21 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
           v[i] = 0.0;
         }
       }
-    } else {
+    }
+    else if (weights) {
+      cvm::real weight = weights->value(ix);
+      if (weight) {
+        cvm::real invcount = 1.0 / weight;
+        for (size_t i = 0; i < mult; i++) {
+          v[i] = invcount * p[i];
+        }
+      } else {
+        for (size_t i = 0; i < mult; i++) {
+          v[i] = 0.0;
+        }
+      }
+    }
+    else {
       for (size_t i = 0; i < mult; i++) {
         v[i] = p[i];
       }
@@ -1554,9 +1569,12 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     for (size_t imult = 0; imult < mult; imult++) {
       data[address(ix) + imult] -= forces[imult] * fact;
     }
-    if (samples)
+    if (samples) {
+      cvm::log("we indeed increased the count");
       samples->increase(ix, fact);
+    }
     else if (b_smoothed && weights) {
+      cvm::log("we indeed increased the weights");
       weights->increase(ix,fact);
     }
   }
@@ -1627,12 +1645,13 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
   /// \brief Return the value of the function at ix divided by its
   /// number of samples (if the count grid is defined)
+  // TODO: change here
   virtual cvm::real value_output(std::vector<int> const &ix,
                                  size_t const &imult = 0) const override
   {
     int s;
-    if (samples) {
-      return ( (s = samples->value(ix)) > 0) ?
+    if (samples || weights) {
+      return ( (s = samples ? cvm::real(samples->value(ix)) : weights->value(ix)) > 0) ?
         (data[address(ix) + imult] / cvm::real(s)) :
         0.0;
     } else {
@@ -1664,8 +1683,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   {
     cvm::real weight, fact;
 
-    if (samples) {
-      weight = cvm::real(samples->value(ix));
+    if (samples || weights) {
+      weight = samples ? cvm::real(samples->value(ix)) : weights->value(ix);
     } else {
       weight = 1.;
     }
@@ -1687,8 +1706,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   {
     cvm::real weight, fact;
 
-    if (samples) {
-      weight = cvm::real(samples->value(ix));
+    if (samples || weights) {
+      weight = samples ? cvm::real(samples->value(ix)) : weights->value(ix);
     } else {
       weight = 1.;
     }
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index f26a07b00..56789ac3d 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -956,7 +956,16 @@ void colvargrid_integrate::prepare_calculations()
 
     for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
          gradients->incr(ix)) {
-      size_t count = gradients->samples->value(ix);
+      cvm::real count;
+      if (gradients-> samples) {
+        count = gradients->samples->value(ix);
+      }
+      else if (gradients->weights) {
+        count = gradients->weights->value(ix);
+      }
+      else {
+        count = 1;
+      }
       if (count > 0) {
         insert_into_sorted_list<size_t>(sorted_counts, count);
       }
@@ -1030,7 +1039,14 @@ void colvargrid_integrate::prepare_calculations()
 cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix)
 {
   cvm::real regularized_weight;
-  size_t count = gradients->samples->value(ix);
+  cvm::real count;
+
+  if (gradients->samples)
+    count = static_cast<cvm::real>(gradients->samples->value(ix));
+  else if (gradients->weights)
+    count = gradients->weights->value(ix);
+  else
+    return 1;
   if (count < lower_threshold_count) {
     regularized_weight = lower_threshold_count;
   } else if (count > upper_threshold_count) {
@@ -1043,7 +1059,13 @@ cvm::real colvargrid_integrate::get_regularized_weight(std::vector<int> &ix)
 
 void colvargrid_integrate::get_regularized_grad(std::vector<cvm::real> &F, std::vector<int> &ix)
 {
-  size_t count = gradients->samples->value(ix);
+  cvm::real count;
+  if (gradients->samples)
+    count = static_cast<cvm::real>(gradients->samples->value(ix));
+  else if (gradients->weights)
+    count = gradients->weights->value(ix);
+  else
+    count = 1;
   gradients->vector_value(ix, F);
   cvm::real multiplier = 1.;
   if (count < min_count_F) {
diff --git a/src/colvarmodule.cpp b/src/colvarmodule.cpp
index a7e3111eb..ea08ece3a 100644
--- a/src/colvarmodule.cpp
+++ b/src/colvarmodule.cpp
@@ -963,6 +963,8 @@ int colvarmodule::calc()
   if (restart_out_freq && (cvm::step_relative() > 0) &&
       ((cvm::step_absolute() % restart_out_freq) == 0)) {
 
+    cvm::log("do we go here ?");
+
     if (restart_out_name.size()) {
       // Write restart file, if different from main output
       error_code |= write_restart_file(restart_out_name);
@@ -1275,9 +1277,11 @@ int colvarmodule::write_restart_file(std::string const &out_name)
   cvm::log("Saving collective variables state to \""+out_name+"\".\n");
   std::ostream &restart_out_os = proxy->output_stream(out_name, "state file");
   if (!restart_out_os) return COLVARS_FILE_ERROR;
-
   if (binary_restart) {
+    cvm::log("so binary restart");
     cvm::memory_stream mem_os;
+    cvm::log("mem_os ??");
+
     if (!write_state(mem_os)) {
       return cvm::error("Error: in writing binary state information to file.\n", COLVARS_ERROR);
     }
@@ -1290,8 +1294,10 @@ int colvarmodule::write_restart_file(std::string const &out_name)
       return cvm::error("Error: in writing restart file.\n", COLVARS_FILE_ERROR);
     }
   }
-
+  cvm::log("does the problem come from closing ?");
   proxy->close_output_stream(out_name);
+  cvm::log("No ?");
+
 
   // Take the opportunity to flush colvars.traj
 

From b361170329c664cf5e99c81821814b89376f7ab6 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 11 Dec 2025 10:00:18 +0100
Subject: [PATCH 084/160] [WIP] :fix: add positions size assignment

---
 src/colvarbias_abf.cpp | 99 +++++++++++++++++++++++++-----------------
 src/colvarbias_abf.h   |  5 ++-
 src/colvargrid.cpp     |  2 +-
 src/colvargrid.h       |  6 +--
 4 files changed, 66 insertions(+), 46 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 93c09100c..7efe1a3cd 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -168,6 +168,7 @@ int colvarbias_abf::init(std::string const &conf)
   }
 
   bin.assign(num_variables(), 0);
+  position.assign(num_variables(), 0);
   force_bin.assign(num_variables(), 0);
   system_force = new cvm::real [num_variables()];
 
@@ -222,6 +223,7 @@ int colvarbias_abf::init(std::string const &conf)
                colvarparse::parse_silent);
 
     z_bin.assign(num_variables(), 0);
+    z_position.assign(num_variables(), 0);
     if (b_smoothed) {
       z_weights.reset(new colvar_grid_scalar(colvars, weights));
       z_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
@@ -236,8 +238,7 @@ int colvarbias_abf::init(std::string const &conf)
     z_gradients->request_actual_value();
     if (b_smoothed) {
       std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
-      //TODO: use new constructor
-      czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, weights));
+      czar_gradients.reset(new colvar_grid_gradient(colvars, weights));
     }
     else {
       std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
@@ -274,14 +275,11 @@ int colvarbias_abf::init(std::string const &conf)
     // The pointers below are used for outputting CZAR data
     // Allocate grids for collected global data, on replica 0 only
     if (b_smoothed) {
-      //TODO: create and use new constructor method
       global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_weights));
-      std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, weights));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, weights));
     }
     else {
-      std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
       global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
       global_z_samples.reset(new colvar_grid_count(colvars, samples));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
@@ -379,19 +377,29 @@ colvarbias_abf::~colvarbias_abf()
 
 int colvarbias_abf::update()
 {
+  cvm::log("we update, so what is wrong ?");
   if (cvm::debug()) cvm::log("Updating ABF bias " + this->name);
-
   size_t i;
   for (i = 0; i < num_variables(); i++) {
-    if (samples)
+    if (!b_smoothed) {
+      cvm::log("are there samples ?" + cvm::to_str(static_cast<bool>(samples)));
+      cvm::log(cvm::to_str(i) + " " + cvm::to_str(samples->cv.size())  + cvm::to_str(samples->widths.size()) + " " );
+      cvm::log(cvm::to_str(cvm::to_str(samples->cv[i]->value())));
+      position[i] = (samples->use_actual_value[i] ? samples->cv[i] -> actual_value().real_value : samples->cv[i]->value().real_value - samples->lower_boundaries[i].real_value) / (samples->widths[i]);
+      cvm::log("we update the positions, so what is wrong ?");
       bin[i] = samples->current_bin_scalar(i);
+      cvm::log("we update the bins, so what is wrong ?");
+
+    }
     else {
       // TODO: faire en sorte que ça marche return value_to_bin_scalar(use_actual_value[i] ? cv[i]->actual_value() : cv[i]->value(), i);
+      position[i] = (weights->use_actual_value[i] ? weights->cv[i] -> actual_value().real_value : weights->cv[i]->value().real_value - weights->lower_boundaries[i].real_value)/(weights->widths[i]);
       bin[i] = weights->current_bin_scalar(i);
     }
     if (colvars[i]->is_enabled(f_cv_total_force_current_step)) {
       force_bin[i] = bin[i];
     }
+
   }
 
   // ***********************************************************
@@ -421,8 +429,8 @@ int colvarbias_abf::update()
         // Only if requested and within bounds of the grid...
         // get total force and subtract previous ABF force if necessary
         update_system_force();
-        //TODO: use acc_abf_force
-        gradients->acc_force(force_bin, system_force);
+        cvm::log("we go up until acc_abf_force");
+        gradients->acc_abf_force(position, system_force, b_smoothed, smoothing);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
         }
@@ -431,9 +439,10 @@ int colvarbias_abf::update()
       if ( z_gradients ) {
         for (i = 0; i < num_variables(); i++) {
           if (b_smoothed)
-            z_bin[i] = z_weights->current_bin_scalar(i);
+            z_position[i] = (z_weights->use_actual_value[i] ? z_weights->cv[i] -> actual_value().real_value : z_weights->cv[i]->value().real_value - z_weights->lower_boundaries[i].real_value)/ z_weights->widths[i];
+
           else
-            z_bin[i] = z_samples->current_bin_scalar(i);
+            z_position[i] = (z_samples->use_actual_value[i] ? z_samples->cv[i] -> actual_value().real_value : z_samples->cv[i]->value().real_value - z_samples->lower_boundaries[i].real_value)/z_samples->widths[i];
         }
         bool is_ok = (z_samples ? z_samples->index_ok(bin) : false) ||
              (z_weights ? z_weights->index_ok(bin) : false);
@@ -441,8 +450,7 @@ int colvarbias_abf::update()
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
           update_system_force();
-          //TODO: use abf_acc_force
-          z_gradients->acc_force(z_bin, system_force);
+          z_gradients->acc_abf_force(z_position, system_force, b_smoothed, smoothing);
         }
       }
 
@@ -610,7 +618,6 @@ int colvarbias_abf::calc_biasing_force(std::vector<cvm::real> &force)
   // ************************************
 
 
-// TODO: with kernel grid
 int colvarbias_abf::replica_share() {
 
   colvarproxy *proxy = cvm::main()->proxy;
@@ -631,24 +638,35 @@ int colvarbias_abf::replica_share() {
   // Share gradients for shared ABF.
   cvm::log("shared ABF: Sharing gradient and samples among replicas at step "+cvm::to_str(cvm::step_absolute()) );
 
-  if (!local_samples) {
+  if (!local_samples || !local_weights) {
     // We arrive here if sharing has just been enabled by a script
     // in which case local arrays have not been initialized yet
-    local_samples.reset(new colvar_grid_count(colvars, samples));
-    local_gradients.reset(new colvar_grid_gradient(colvars, local_samples));
-    local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
+    if (b_smoothed) {
+      local_samples.reset(new colvar_grid_count(colvars, weights));
+      local_gradients.reset(new colvar_grid_gradient(colvars, local_weights));
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
+    }
+    else {
+      local_samples.reset(new colvar_grid_count(colvars, samples));
+      local_gradients.reset(new colvar_grid_gradient(colvars, local_samples));
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
+    }
   }
   // Calculate the delta gradient and count for the local replica
   last_gradients->delta_grid(*gradients);
   // Add the delta gradient and count to the accumulated local data
   local_gradients->add_grid(*last_gradients);
-
-  last_samples->delta_grid(*samples);
-  local_samples->add_grid(*last_samples);
+  if (b_smoothed) {
+    last_weights->delta_grid(*weights);
+    local_weights->add_grid(*last_weights);
+  } else {
+    last_samples->delta_grid(*samples);
+    local_samples->add_grid(*last_samples);
+  }
 
 
   // Count of data items.
-  size_t samples_n = samples->raw_data_num();
+  size_t samples_n = b_smoothed? weights -> raw_data_num() : samples->raw_data_num();
   size_t gradients_n = gradients->raw_data_num();
 
   size_t samp_start = gradients_n * sizeof(cvm::real);
@@ -671,14 +689,21 @@ int colvarbias_abf::replica_share() {
       // Combine the delta gradient and count of the other replicas
       // with Replica 0's current state (including its delta).
       gradients->add_grid(*last_gradients);
+      if (b_smoothed) {
+        last_weights->raw_data_in((cvm::real*)(&msg_data[samp_start]));
+        weights->add_grid(*last_weights);
+      }else {
+        last_samples->raw_data_in((size_t*)(&msg_data[samp_start]));
+        samples->add_grid(*last_samples);
+      }
 
-      last_samples->raw_data_in((size_t*)(&msg_data[samp_start]));
-      samples->add_grid(*last_samples);
     }
 
     // Now we must send the combined gradient to the other replicas.
     gradients->raw_data_out((cvm::real*)(&msg_data[0]));
-    samples->raw_data_out((size_t*)(&msg_data[samp_start]));
+    if (b_smoothed)    weights->raw_data_out((cvm::real*)(&msg_data[samp_start]));
+    else samples->raw_data_out((size_t*)(&msg_data[samp_start]));
+
 
     for (p = 1; p < proxy->num_replicas(); p++) {
       if (proxy->replica_comm_send(msg_data, msg_total, p) != msg_total) {
@@ -691,7 +716,8 @@ int colvarbias_abf::replica_share() {
     // All other replicas send their delta gradient and count.
     // Cast the raw char data to the gradient and samples.
     last_gradients->raw_data_out((cvm::real*)(&msg_data[0]));
-    last_samples->raw_data_out((size_t*)(&msg_data[samp_start]));
+    if (b_smoothed) last_weights->raw_data_out((cvm::real*)(&msg_data[samp_start]));
+    else last_samples->raw_data_out((size_t*)(&msg_data[samp_start]));
 
     if (proxy->replica_comm_send(msg_data, msg_total, 0) != msg_total) {
       cvm::error("Error sending shared ABF data to replica.");
@@ -715,7 +741,8 @@ int colvarbias_abf::replica_share() {
 
   // Copy the current gradient and count values into last.
   last_gradients->copy_grid(*gradients);
-  last_samples->copy_grid(*samples);
+  if (b_smoothed) last_weights->copy_grid(*weights);
+  else last_samples->copy_grid(*samples);
   shared_last_step = cvm::step_absolute();
 
   cvm::log("RMSD btw. local and global ABF gradients: " + cvm::to_str(gradients->grid_rmsd(*local_gradients)));
@@ -733,7 +760,6 @@ int colvarbias_abf::replica_share() {
   return COLVARS_OK;
 }
 
-//TODO : with Kernel grid
 int colvarbias_abf::replica_share_CZAR() {
   colvarproxy *proxy = cvm::main()->proxy;
 
@@ -758,13 +784,10 @@ int colvarbias_abf::replica_share_CZAR() {
       if (b_smoothed) {
         global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
         global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_weights);
-        std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
-        global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, weights));
+        global_czar_gradients.reset(new colvar_grid_gradient(colvars, weights));
       }
       else {
-        // TODO: update with new constructor
-        std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
-        global_czar_gradients.reset(new colvar_grid_gradient(colvars, nullpointer, samples));
+        global_czar_gradients.reset(new colvar_grid_gradient(colvars, samples));
         global_z_samples.reset(new colvar_grid_count(colvars, samples));
         global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_samples);
       }
@@ -785,17 +808,13 @@ int colvarbias_abf::replica_share_CZAR() {
 
       // Map the deltas from the others into the grids.
       // Re-use z_gradients_in, erasing its contents each time
-      // TODO
       z_gradients_in->raw_data_in((cvm::real*)(&msg_data[0]));
       if (b_smoothed) {
         z_weights_in->raw_data_in((cvm::real*)(&msg_data[samp_start]));
         global_z_weights ->add_grid(*z_weights_in);
-
-      }
-      else {
+      } else {
         z_samples_in->raw_data_in((size_t*)(&msg_data[samp_start]));
         global_z_samples->add_grid(*z_samples_in);
-
       }
       // Combine the new gradient and count of the other replicas
       // with Replica 0's current state
@@ -1014,7 +1033,6 @@ int colvarbias_abf::colvarbias_abf::local_sample_count(int radius) {
     return weights->local_sample_count(radius);
 }
 
-//TODO: read grid for kernel grid
 int colvarbias_abf::read_gradients_samples()
 {
   int err = COLVARS_OK;
@@ -1040,7 +1058,6 @@ int colvarbias_abf::read_gradients_samples()
       else
         err |= z_samples->read_multicol(prefix + ".zcount", "eABF z-histogram file", true);
       err |= z_gradients->read_multicol(prefix + ".zgrad", "eABF z-gradient file", true);
-      //TODO: works only if the new constructor is coded
       err |= czar_gradients->read_multicol(prefix + ".czar.grad", "eABF CZAR gradient file", true);
     }
   }
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 0260e07de..55071c23c 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -90,11 +90,14 @@ class colvarbias_abf : public colvarbias {
 
   /// Current bin in sample grid
   std::vector<int>  bin;
+  /// Current position
+  std::vector<colvarvalue>  position;
   /// Current bin in force grid
   std::vector<int> force_bin;
   /// Cuurent bin in "actual" coordinate, when running extended Lagrangian dynamics
   std::vector<int> z_bin;
-
+  /// Cuurent bin in "actual" coordinate, when running extended Lagrangian dynamics
+  std::vector<colvarvalue> z_position;
   /// Measured instantaneous system force
   gradient_t system_force;
 
diff --git a/src/colvargrid.cpp b/src/colvargrid.cpp
index 0c67e7753..34feddd85 100644
--- a/src/colvargrid.cpp
+++ b/src/colvargrid.cpp
@@ -35,7 +35,7 @@ colvar_grid_gradient::colvar_grid_gradient(std::vector<colvar *> &colvars,
                                            std::shared_ptr<colvar_grid_scalar> weights_in,
                                            std::shared_ptr<const colvar_grid_params> params,
                                            std::string config)
-  : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, params, config), samples(NULL), weights(weights_in)
+  : colvar_grid<cvm::real>(colvars, 0.0, colvars.size(), false, params ? params : weights_in, config), samples(NULL), weights(weights_in)
 {
   if (weights_in)
     weights_in->has_parent_data = true;
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 6082d992b..4b301ebdf 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1637,8 +1637,9 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
     } else {
       for (size_t i = 0; i < nd; i++) {
-        bin[i] = current_bin_scalar(i);
+        bin[i] = static_cast<int>(cvm::floor((cv_value[i])));
       }
+      cvm::log("we update the force with acc_force");
       acc_force(bin, force);
     }
   }
@@ -1654,9 +1655,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       return ( (s = samples ? cvm::real(samples->value(ix)) : weights->value(ix)) > 0) ?
         (data[address(ix) + imult] / cvm::real(s)) :
         0.0;
-    } else {
-      return data[address(ix) + imult];
     }
+    return data[address(ix) + imult];
   }
 
   /// Compute the inverse weight corresponding to smoothing factor as in ABF

From b7efbe40171a82a8d3028ec0d7aa4fe45c0bb1cd Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 11 Dec 2025 10:14:22 +0100
Subject: [PATCH 085/160] [WIP] use bins for acc_abf_force

---
 src/colvarbias_abf.cpp | 4 ++--
 src/colvargrid.h       | 7 ++-----
 2 files changed, 4 insertions(+), 7 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 7efe1a3cd..a1a1d7a1c 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -430,7 +430,7 @@ int colvarbias_abf::update()
         // get total force and subtract previous ABF force if necessary
         update_system_force();
         cvm::log("we go up until acc_abf_force");
-        gradients->acc_abf_force(position, system_force, b_smoothed, smoothing);
+        gradients->acc_abf_force(position, bin, system_force, b_smoothed, smoothing);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
         }
@@ -450,7 +450,7 @@ int colvarbias_abf::update()
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
           update_system_force();
-          z_gradients->acc_abf_force(z_position, system_force, b_smoothed, smoothing);
+          z_gradients->acc_abf_force(z_position, z_bin, system_force, b_smoothed, smoothing);
         }
       }
 
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 4b301ebdf..bf32cb9dd 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1580,7 +1580,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   }
     /// \brief Accumulate the gradient based on the force (i.e. sums the
   /// opposite of the force)
-  inline void acc_abf_force(std::vector<colvarvalue> const &cv_value,
+  inline void acc_abf_force(std::vector<colvarvalue> const &cv_value, std::vector<int> const &bin_value,
                         cvm::real const *force,
                         bool b_smoothed,
                         cvm::real smoothing = 2.0) {
@@ -1636,11 +1636,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       }
 
     } else {
-      for (size_t i = 0; i < nd; i++) {
-        bin[i] = static_cast<int>(cvm::floor((cv_value[i])));
-      }
       cvm::log("we update the force with acc_force");
-      acc_force(bin, force);
+      acc_force(bin_value, force);
     }
   }
 

From 7fd3b19008ee92dfed71c84334787afc29dd26e0 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 11 Dec 2025 10:58:07 +0100
Subject: [PATCH 086/160] [WIP] :fix: fix acc_value

---
 src/colvargrid.h | 19 +++++++++++++++++--
 1 file changed, 17 insertions(+), 2 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index bf32cb9dd..2f99731e5 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1560,6 +1560,13 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     for (size_t imult = 0; imult < mult; imult++) {
       data[address(ix) + imult] += values[imult].real_value;
     }
+    if (samples) {
+      samples->increase(ix,1);
+    }
+    else if (weights) {
+      cvm::error("acc value with weights not yet implemented");
+      weights->increase(ix,1);
+    }
   }
 
   /// \brief Accumulate the gradient based on the force (i.e. sums the
@@ -1730,9 +1737,17 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                            bool add = false) override
   {
     if (add) {
-      data[address(ix) + imult] += new_value;
+      if (samples) {
+        data[address(ix) + imult] += new_value * samples->new_value(ix);
+      }
+      else
+        data[address(ix) + imult] += new_value;
+
     } else {
-      data[address(ix) + imult] = new_value;
+      if (samples)
+        data[address(ix) + imult] = new_value * samples->value(ix);
+      else
+        data[address(ix) + imult] = new_value;
     }
     has_data = true;
   }

From 129efb86c1f37ebbbad63c9ad805bd4d71868837 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 11 Dec 2025 11:03:31 +0100
Subject: [PATCH 087/160] [WIP] add log

---
 src/colvarbias_abf.cpp | 12 +++++-------
 src/colvargrid.h       | 24 +++++++++++++++++-------
 2 files changed, 22 insertions(+), 14 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index a1a1d7a1c..69c0bfc1c 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -382,13 +382,9 @@ int colvarbias_abf::update()
   size_t i;
   for (i = 0; i < num_variables(); i++) {
     if (!b_smoothed) {
-      cvm::log("are there samples ?" + cvm::to_str(static_cast<bool>(samples)));
-      cvm::log(cvm::to_str(i) + " " + cvm::to_str(samples->cv.size())  + cvm::to_str(samples->widths.size()) + " " );
-      cvm::log(cvm::to_str(cvm::to_str(samples->cv[i]->value())));
       position[i] = (samples->use_actual_value[i] ? samples->cv[i] -> actual_value().real_value : samples->cv[i]->value().real_value - samples->lower_boundaries[i].real_value) / (samples->widths[i]);
-      cvm::log("we update the positions, so what is wrong ?");
+
       bin[i] = samples->current_bin_scalar(i);
-      cvm::log("we update the bins, so what is wrong ?");
 
     }
     else {
@@ -399,8 +395,9 @@ int colvarbias_abf::update()
     if (colvars[i]->is_enabled(f_cv_total_force_current_step)) {
       force_bin[i] = bin[i];
     }
-
   }
+  cvm::log("value of the cv =  " + cvm::to_str(position));
+  cvm::log("value of the bin =  " + cvm::to_str(bin));
 
   // ***********************************************************
   // ******  ABF Part I: update the FE gradient estimate  ******
@@ -552,6 +549,7 @@ int colvarbias_abf::update_system_force()
         - colvar_forces[i].real_value;
     }
   }
+  cvm::log("the problem comes from the system force ? system_force = " + cvm::to_str(system_force[0]) + " " + cvm::to_str(system_force[1]));
   return COLVARS_OK;
 }
 
@@ -581,7 +579,7 @@ int colvarbias_abf::calc_biasing_force(std::vector<cvm::real> &force)
     // Calculate ramp factor that ensures smooth introduction of the force
     cvm::real coeff;
     if (!b_smoothed) {
-       coeff = samples->value(bin);
+       coeff = static_cast<cvm::real>(samples->value(bin));
     }
     else {
       coeff = weights->value(bin);
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 2f99731e5..f731b4c73 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -64,7 +64,7 @@ template <class T> class colvar_grid : public colvar_grid_params, public colvarp
   std::vector<T> data;
 
   /// Newly read data (used for count grids, when adding several grids read from disk)
-  std::vector<size_t> new_data;
+  std::vector<T> new_data;
 
   /// Colvars collected in this grid
   std::vector<colvar *> cv;
@@ -1239,6 +1239,10 @@ class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<
     }
     if (add) {
         this->data[this->address(ix)] += new_value;
+        if (this->has_parent_data) {
+          // save newly read data for inputting parent grid
+          this->new_data[this->address(ix)] = static_cast<scalar_type_class>(new_value);
+        }
     } else {
         this->data[this->address(ix)] = new_value;
     }
@@ -1407,7 +1411,12 @@ class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<
   };
   void increase(std::vector<int> const &ix, cvm::real fact)
   {
-    this->data[this->address(ix)] += fact;
+    this->data[this->address(ix)] += static_cast<scalar_type_class>(fact);
+  }
+  /// \brief Get the binned count indexed by ix from the newly read data
+  inline scalar_type_class const & new_value(std::vector<int> const &ix)
+  {
+    return this->new_data[this->address(ix)];
   }
 };
 
@@ -1573,12 +1582,13 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   /// opposite of the force)
   inline void acc_force(std::vector<int> const &ix, cvm::real const *forces, bool b_smoothed = false,
                               cvm::real fact = 1.0) {
+    cvm::log("we're accumulating force of ix = " + cvm::to_str(ix));
     for (size_t imult = 0; imult < mult; imult++) {
       data[address(ix) + imult] -= forces[imult] * fact;
     }
     if (samples) {
       cvm::log("we indeed increased the count");
-      samples->increase(ix, fact);
+      samples->increase(ix, 1.0);
     }
     else if (b_smoothed && weights) {
       cvm::log("we indeed increased the weights");
@@ -1643,7 +1653,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       }
 
     } else {
-      cvm::log("we update the force with acc_force");
+      cvm::log("we update the force with acc_force, force = " + cvm::to_str(force[0]) + " " + cvm::to_str(force[1]));
       acc_force(bin_value, force);
     }
   }
@@ -1711,7 +1721,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     cvm::real weight, fact;
 
     if (samples || weights) {
-      weight = samples ? cvm::real(samples->value(ix)) : weights->value(ix);
+      weight = samples ? static_cast<cvm::real>(samples->value(ix)) : weights->value(ix);
     } else {
       weight = 1.;
     }
@@ -1738,14 +1748,14 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   {
     if (add) {
       if (samples) {
-        data[address(ix) + imult] += new_value * samples->new_value(ix);
+        data[address(ix) + imult] += new_value * samples-> new_value(ix);
       }
       else
         data[address(ix) + imult] += new_value;
 
     } else {
       if (samples)
-        data[address(ix) + imult] = new_value * samples->value(ix);
+        data[address(ix) + imult] = new_value * samples-> value(ix);
       else
         data[address(ix) + imult] = new_value;
     }

From be2f3c3d08f398ff63fb486a32bf8e5aeb0bbd33 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 11 Dec 2025 16:31:57 +0100
Subject: [PATCH 088/160] fix initialization for czar gradients with weights
 kernel grid

---
 src/colvarbias_abf.cpp | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 69c0bfc1c..05ad00aca 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -238,7 +238,7 @@ int colvarbias_abf::init(std::string const &conf)
     z_gradients->request_actual_value();
     if (b_smoothed) {
       std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
-      czar_gradients.reset(new colvar_grid_gradient(colvars, weights));
+      czar_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
     }
     else {
       std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
@@ -277,7 +277,7 @@ int colvarbias_abf::init(std::string const &conf)
     if (b_smoothed) {
       global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_weights));
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, weights));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
     }
     else {
       global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
@@ -383,7 +383,6 @@ int colvarbias_abf::update()
   for (i = 0; i < num_variables(); i++) {
     if (!b_smoothed) {
       position[i] = (samples->use_actual_value[i] ? samples->cv[i] -> actual_value().real_value : samples->cv[i]->value().real_value - samples->lower_boundaries[i].real_value) / (samples->widths[i]);
-
       bin[i] = samples->current_bin_scalar(i);
 
     }

From 38c162e01d3270c75084c25933a5f7e8d030d76e Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 11 Dec 2025 16:47:42 +0100
Subject: [PATCH 089/160] fix conversion to int of scalar weights and add
 smooth abf possibilities

---
 src/colvarbias_abf.cpp       | 122 +++++++++++++++++++++---------
 src/colvarbias_abf.h         |  12 +--
 src/colvargrid.h             | 142 ++++++++++++++++++++++++-----------
 src/colvargrid_integrate.cpp |   3 +-
 src/colvargrid_integrate.h   |   7 +-
 5 files changed, 199 insertions(+), 87 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 05ad00aca..2d30f15e4 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -170,6 +170,7 @@ int colvarbias_abf::init(std::string const &conf)
   bin.assign(num_variables(), 0);
   position.assign(num_variables(), 0);
   force_bin.assign(num_variables(), 0);
+  force_position.assign(num_variables(), 0);
   system_force = new cvm::real [num_variables()];
 
   // Construct empty grids based on the colvars
@@ -280,9 +281,9 @@ int colvarbias_abf::init(std::string const &conf)
       global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
     }
     else {
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
       global_z_samples.reset(new colvar_grid_count(colvars, samples));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
     }
     global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
   } else {
@@ -377,26 +378,26 @@ colvarbias_abf::~colvarbias_abf()
 
 int colvarbias_abf::update()
 {
-  cvm::log("we update, so what is wrong ?");
   if (cvm::debug()) cvm::log("Updating ABF bias " + this->name);
   size_t i;
   for (i = 0; i < num_variables(); i++) {
     if (!b_smoothed) {
-      position[i] = (samples->use_actual_value[i] ? samples->cv[i] -> actual_value().real_value : samples->cv[i]->value().real_value - samples->lower_boundaries[i].real_value) / (samples->widths[i]);
       bin[i] = samples->current_bin_scalar(i);
-
     }
     else {
-      // TODO: faire en sorte que ça marche return value_to_bin_scalar(use_actual_value[i] ? cv[i]->actual_value() : cv[i]->value(), i);
-      position[i] = (weights->use_actual_value[i] ? weights->cv[i] -> actual_value().real_value : weights->cv[i]->value().real_value - weights->lower_boundaries[i].real_value)/(weights->widths[i]);
       bin[i] = weights->current_bin_scalar(i);
+      position[i] = ((weights->use_actual_value[i] ? weights->cv[i] -> actual_value().real_value : weights->cv[i]->value().real_value) - weights->lower_boundaries[i].real_value)/(weights->widths[i]);
+      cvm::log("position is after assignment?" + cvm::to_str(position[i]));
     }
+    cvm::log("position is before entering the loop?" + cvm::to_str(position[i]));
     if (colvars[i]->is_enabled(f_cv_total_force_current_step)) {
+      cvm::log("position is ?" + cvm::to_str(position[i]));
       force_bin[i] = bin[i];
+      force_position[i] = position[i];
     }
   }
-  cvm::log("value of the cv =  " + cvm::to_str(position));
-  cvm::log("value of the bin =  " + cvm::to_str(bin));
+  cvm::log("value of the cv =  " + cvm::to_str(position) + "force position is:"+ cvm::to_str(force_position));
+  cvm::log("value of the bin =  " + cvm::to_str(bin) + "force bin is :" + cvm::to_str(force_bin));
 
   // ***********************************************************
   // ******  ABF Part I: update the FE gradient estimate  ******
@@ -425,8 +426,8 @@ int colvarbias_abf::update()
         // Only if requested and within bounds of the grid...
         // get total force and subtract previous ABF force if necessary
         update_system_force();
-        cvm::log("we go up until acc_abf_force");
-        gradients->acc_abf_force(position, bin, system_force, b_smoothed, smoothing);
+        cvm::log("the count is : " + cvm::to_str(samples? samples->value(bin) : weights->value(bin)) + " and we do acc_abf_force");
+        gradients->acc_abf_force(force_position, force_bin, system_force, b_smoothed, smoothing);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
         }
@@ -434,11 +435,14 @@ int colvarbias_abf::update()
 
       if ( z_gradients ) {
         for (i = 0; i < num_variables(); i++) {
-          if (b_smoothed)
+          if (b_smoothed) {
+            z_bin[i] = z_weights->current_bin_scalar(i);
             z_position[i] = (z_weights->use_actual_value[i] ? z_weights->cv[i] -> actual_value().real_value : z_weights->cv[i]->value().real_value - z_weights->lower_boundaries[i].real_value)/ z_weights->widths[i];
-
-          else
+          }
+          else {
+            z_bin[i] = z_samples->current_bin_scalar(i);
             z_position[i] = (z_samples->use_actual_value[i] ? z_samples->cv[i] -> actual_value().real_value : z_samples->cv[i]->value().real_value - z_samples->lower_boundaries[i].real_value)/z_samples->widths[i];
+          }
         }
         bool is_ok = (z_samples ? z_samples->index_ok(bin) : false) ||
              (z_weights ? z_weights->index_ok(bin) : false);
@@ -452,6 +456,8 @@ int colvarbias_abf::update()
 
       if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) {
         cvm::real err;
+        std::vector<int> ix_test = {16,29};
+        cvm::log("the gradient before integration is :" +cvm::to_str(pmf->gradients->value(ix_test,0)) + cvm::to_str(pmf->gradients->value(ix_test,0)));
         int iter = pmf->integrate(integrate_iterations, integrate_tol, err);
         if ( iter == integrate_iterations ) {
           cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(integrate_tol)
@@ -466,6 +472,7 @@ int colvarbias_abf::update()
   // hence we store the current colvar bin - this is overwritten on a per-colvar basis
   // at the top of update()
   force_bin = bin;
+  force_position = position;
 
 
   // ******************************************************************
@@ -605,7 +612,7 @@ int colvarbias_abf::calc_biasing_force(std::vector<cvm::real> &force)
       }
     }
   }
-
+  cvm::log("does it come from the biasing force ?" +cvm::to_str((force)));
   return COLVARS_OK;
 }
 
@@ -698,8 +705,10 @@ int colvarbias_abf::replica_share() {
 
     // Now we must send the combined gradient to the other replicas.
     gradients->raw_data_out((cvm::real*)(&msg_data[0]));
-    if (b_smoothed)    weights->raw_data_out((cvm::real*)(&msg_data[samp_start]));
-    else samples->raw_data_out((size_t*)(&msg_data[samp_start]));
+    if (b_smoothed)
+      weights->raw_data_out((cvm::real*)(&msg_data[samp_start]));
+    else
+      samples->raw_data_out((size_t*)(&msg_data[samp_start]));
 
 
     for (p = 1; p < proxy->num_replicas(); p++) {
@@ -727,7 +736,10 @@ int colvarbias_abf::replica_share() {
     }
     // We sync to the combined gradient computed by Replica 0.
     gradients->raw_data_in((cvm::real*)(&msg_data[0]));
-    samples->raw_data_in((size_t*)(&msg_data[samp_start]));
+    if (b_smoothed)
+      weights->raw_data_in((cvm::real*)(&msg_data[samp_start]));
+    else
+      samples->raw_data_in((size_t*)(&msg_data[samp_start]));
   }
 
   // Without a barrier it's possible that one replica starts
@@ -738,8 +750,10 @@ int colvarbias_abf::replica_share() {
 
   // Copy the current gradient and count values into last.
   last_gradients->copy_grid(*gradients);
-  if (b_smoothed) last_weights->copy_grid(*weights);
-  else last_samples->copy_grid(*samples);
+  if (b_smoothed)
+    last_weights->copy_grid(*weights);
+  else
+    last_samples->copy_grid(*samples);
   shared_last_step = cvm::step_absolute();
 
   cvm::log("RMSD btw. local and global ABF gradients: " + cvm::to_str(gradients->grid_rmsd(*local_gradients)));
@@ -763,6 +777,7 @@ int colvarbias_abf::replica_share_CZAR() {
   cvm::log("shared eABF: Gathering CZAR gradient and samples from replicas at step "+cvm::to_str(cvm::step_absolute()) );
 
   // Count of data items.
+  // TODO: here with b_smoothed ?
   size_t samples_n = z_samples->raw_data_num();
   size_t gradients_n = z_gradients->raw_data_num();
 
@@ -793,7 +808,10 @@ int colvarbias_abf::replica_share_CZAR() {
 
     // Start with data from replica 0
     global_z_gradients->copy_grid(*z_gradients);
-    global_z_samples->copy_grid(*z_samples);
+    if (b_smoothed)
+      global_z_weights->copy_grid(*z_weights);
+    else
+      global_z_samples->copy_grid(*z_samples);
 
     int p;
     // Replica 0 collects the gradient and count from the others.
@@ -820,7 +838,10 @@ int colvarbias_abf::replica_share_CZAR() {
   } else {
     // All other replicas send their current z gradient and z count.
     z_gradients->raw_data_out((cvm::real*)(&msg_data[0]));
-    z_samples->raw_data_out((size_t*)(&msg_data[samp_start]));
+    if (b_smoothed)
+      z_weights->raw_data_out((cvm::real*)(&msg_data[samp_start]));
+    else
+      z_samples->raw_data_out((size_t*)(&msg_data[samp_start]));
     if (proxy->replica_comm_send(msg_data, msg_total, 0) != msg_total) {
       cvm::error("Error sending shared ABF data to replica.");
       return COLVARS_ERROR;
@@ -899,7 +920,6 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
 
   // In shared ABF, write grids containing local data only if requested
   if (local) {
-    samples_out = local_samples.get();
     gradients_out = local_gradients.get();
     pmf_out = local_pmf.get();
     // Update the divergence before integrating the local PMF below
@@ -998,8 +1018,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
 int colvarbias_abf::bin_num() {
   if (samples)
     return samples->number_of_points();
-  else
-    return weights->number_of_points();
+  return weights->number_of_points();
 }
 
 /// Calculate the bin index for a given bias.
@@ -1069,14 +1088,20 @@ template <typename OST> OST & colvarbias_abf::write_state_data_template_(OST &os
   os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format
 
   write_state_data_key(os, "samples");
-  samples->write_raw(os, 8);
+  if (b_smoothed)
+    weights->write_raw(os, 8);
+  else
+    samples->write_raw(os, 8);
 
   write_state_data_key(os, "gradient");
   gradients->write_raw(os, 8);
 
   if (shared_on) {
     write_state_data_key(os, "local_samples");
-    local_samples->write_raw(os, 8);
+    if (b_smoothed)
+      local_weights->write_raw(os, 8);
+    else
+      local_samples->write_raw(os, 8);
     write_state_data_key(os, "local_gradient");
     local_gradients->write_raw(os, 8);
   }
@@ -1084,7 +1109,11 @@ template <typename OST> OST & colvarbias_abf::write_state_data_template_(OST &os
   if (b_CZAR_estimator) {
     os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format
     write_state_data_key(os, "z_samples");
-    z_samples->write_raw(os, 8);
+    if (b_smoothed)
+      z_weights->write_raw(os, 8);
+    else
+      z_samples->write_raw(os, 8);
+
     write_state_data_key(os, "z_gradient");
     z_gradients->write_raw(os, 8);
   }
@@ -1115,8 +1144,15 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
   if (! read_state_data_key(is, "samples")) {
     return is;
   }
-  if (! samples->read_raw(is)) {
-    return is;
+  if (b_smoothed) {
+    if (! weights->read_raw(is)) {
+      return is;
+    }
+  }
+  else {
+    if (! samples->read_raw(is)) {
+      return is;
+    }
   }
 
   if (! read_state_data_key(is, "gradient")) {
@@ -1134,8 +1170,15 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
     if (! read_state_data_key(is, "local_samples")) {
       return is;
     }
-    if (! local_samples->read_raw(is)) {
-      return is;
+    if (b_smoothed){
+      if (! local_weights->read_raw(is)) {
+        return is;
+      }
+    }
+    else {
+      if (! local_samples->read_raw(is)) {
+        return is;
+      }
     }
     if (! read_state_data_key(is, "local_gradient")) {
       return is;
@@ -1150,10 +1193,16 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
     if (! read_state_data_key(is, "z_samples")) {
       return is;
     }
-    if (! z_samples->read_raw(is)) {
-      return is;
+    if (b_smoothed) {
+      if (! z_weights->read_raw(is)) {
+        return is;
+      }
+    }
+    else{
+      if (! z_samples->read_raw(is)) {
+        return is;
+      }
     }
-
     if (! read_state_data_key(is, "z_gradient")) {
       return is;
     }
@@ -1166,7 +1215,10 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
   // reproducing the state after the last sharing step of previous run
   if (shared_on) {
     last_gradients->copy_grid(*gradients);
-    last_samples->copy_grid(*samples);
+    if (b_smoothed)
+      last_weights->copy_grid(*weights);
+    else
+      last_samples->copy_grid(*samples);
     shared_last_step = cvm::step_absolute();
   }
 
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 55071c23c..eaef18264 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -53,9 +53,9 @@ class colvarbias_abf : public colvarbias {
   bool    b_integrate;
 
   /// Number of samples per bin before applying the full biasing force
-  size_t  full_samples;
+  cvm::real  full_samples;
   /// Number of samples per bin before applying a scaled-down biasing force
-  size_t  min_samples;
+  cvm::real  min_samples;
   /// Latest absolute time step at which history files were written
   cvm::step_number history_last_step;
   /// Write CZAR output file for stratified eABF (.zgrad)
@@ -90,14 +90,16 @@ class colvarbias_abf : public colvarbias {
 
   /// Current bin in sample grid
   std::vector<int>  bin;
-  /// Current position
-  std::vector<colvarvalue>  position;
+  /// Current bin in sample grid
+  std::vector<cvm::real>  position;
   /// Current bin in force grid
   std::vector<int> force_bin;
+  /// Current position in force grid
+  std::vector<cvm::real>  force_position;
   /// Cuurent bin in "actual" coordinate, when running extended Lagrangian dynamics
   std::vector<int> z_bin;
   /// Cuurent bin in "actual" coordinate, when running extended Lagrangian dynamics
-  std::vector<colvarvalue> z_position;
+  std::vector<cvm::real> z_position;
   /// Measured instantaneous system force
   gradient_t system_force;
 
diff --git a/src/colvargrid.h b/src/colvargrid.h
index f731b4c73..1dfdd2640 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -10,6 +10,7 @@
 #ifndef COLVARGRID_H
 #define COLVARGRID_H
 
+#include <algorithm>
 #include <iosfwd>
 #include <memory>
 
@@ -1333,7 +1334,7 @@ class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<
       else
         return 0;
     }
-    size_t count = 0;
+    scalar_type_class count = 0;
     size_t nbins = 0;
     int i, j, k;
     bool edge;
@@ -1409,9 +1410,9 @@ class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<
     }
     return sqrt(sum2 / this->data.size());
   };
-  void increase(std::vector<int> const &ix, cvm::real fact)
+  void increase(std::vector<int> const &ix, scalar_type_class fact = 1)
   {
-    this->data[this->address(ix)] += static_cast<scalar_type_class>(fact);
+    this->data[this->address(ix)] += fact;
   }
   /// \brief Get the binned count indexed by ix from the newly read data
   inline scalar_type_class const & new_value(std::vector<int> const &ix)
@@ -1530,7 +1531,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   {
     cvm::real const * p = &value(ix);
 
-    if (samples ) {
+    if (samples) {
       int count = samples->value(ix);
       if (count) {
         cvm::real invcount = 1.0 / count;
@@ -1545,18 +1546,20 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     }
     else if (weights) {
       cvm::real weight = weights->value(ix);
-      if (weight) {
+      if (weight > 0) {
+        // cvm::log( "we use weights" + cvm::to_str(weight) );
+        // cvm::log("gradients is : [" + cvm::to_str(p[0]) + " " + cvm::to_str(p[1]) + "]");
         cvm::real invcount = 1.0 / weight;
         for (size_t i = 0; i < mult; i++) {
           v[i] = invcount * p[i];
         }
+        // cvm::log("gradients is : [" + cvm::to_str(v[0]) + " " + cvm::to_str(v[1]) + "]");
       } else {
         for (size_t i = 0; i < mult; i++) {
           v[i] = 0.0;
         }
       }
-    }
-    else {
+    } else {
       for (size_t i = 0; i < mult; i++) {
         v[i] = p[i];
       }
@@ -1573,8 +1576,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       samples->increase(ix,1);
     }
     else if (weights) {
-      cvm::error("acc value with weights not yet implemented");
-      weights->increase(ix,1);
+      cvm::error("acc_value is only in use for ti bias and shouldn't be used with non-integer weights", COLVARS_ERROR);
     }
   }
 
@@ -1582,76 +1584,133 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   /// opposite of the force)
   inline void acc_force(std::vector<int> const &ix, cvm::real const *forces, bool b_smoothed = false,
                               cvm::real fact = 1.0) {
-    cvm::log("we're accumulating force of ix = " + cvm::to_str(ix));
     for (size_t imult = 0; imult < mult; imult++) {
       data[address(ix) + imult] -= forces[imult] * fact;
     }
     if (samples) {
-      cvm::log("we indeed increased the count");
-      samples->increase(ix, 1.0);
+      samples->increase(ix, 1);
     }
-    else if (b_smoothed && weights) {
-      cvm::log("we indeed increased the weights");
+    else if (weights) {
       weights->increase(ix,fact);
     }
+    // cvm::log("we increase count to " + cvm::to_str(samples ? samples->value(ix) : weights->value(ix)));
+    // cvm::log("force input : " + cvm::to_str(*forces) + " reweighted forces = " + cvm::to_str(std::vector<cvm::real>{data[address(ix)], data[address(ix) + 1]}));
   }
     /// \brief Accumulate the gradient based on the force (i.e. sums the
   /// opposite of the force)
-  inline void acc_abf_force(std::vector<colvarvalue> const &cv_value, std::vector<int> const &bin_value,
+  /// TODO: explain what CV value is
+  inline void acc_abf_force(std::vector<cvm::real> const &cv_value, std::vector<int> const &bin_value,
                         cvm::real const *force,
                         bool b_smoothed,
                         cvm::real smoothing = 2.0) {
 
     int i, imin, imax, j, jmin, jmax;
+    cvm::real ixmin, ixmax;
     std::vector<int> bin(nd, 0);
-
-    if (b_smoothed) { // Distribute over smoothing function (cosine)
+    cvm::real sigma = smoothing * 0.66;
+    // TODO && count < threshold
+    if (b_smoothed && weights->value(bin_value) < full_samples) {
+      // Distribute over smoothing function (cosine)
       // Separate out 1D and 2D cases, as walking an arbitrary dimension grid
       // is a little more complicated (see abf_integrate for an example)
+
+
       switch (nd) {
 
       case 1:
         // for cosine-based function, non-zero between -smoothing and +smoothing
-        imin = value_to_bin_scalar(cv_value[0], 0) - int(smoothing);
-        imax = value_to_bin_scalar(cv_value[0], 0) + int(smoothing);
+        imin = cvm::floor(std::max(cv_value[0] - smoothing,static_cast<cvm::real>(0)));
+        imax = cvm::floor(std::min(cv_value[0] + smoothing, static_cast<cvm::real>(nx[0])));
         for (i = imin; i <= imax; i++) {
           // Delta is the distance from the center of bin i to the current cv value
           // Smoothing is expressed in units of width
-          cvm::real delta = (cv_value[0] - bin_to_value_scalar(i, 0)) / (smoothing * widths[0]);
+          cvm::real delta = (cv_value[0] -  (i+0.5)) / smoothing;
           // weight function has integral dx, same as the discrete case (function equal to 1 over one bin)
           cvm::real fact = 0.5 * (cos(delta * PI) + 1.) / smoothing;
           bin[0] = i;
-          acc_force(bin, force, true, fact);
+          if (index_ok( std::vector<int>({i})))
+            acc_force(bin, force, true, fact);
         }
         break;
 
       case 2:
         // for cosine-based function, non-zero between -smoothing and +smoothing
-        imin = value_to_bin_scalar(cv_value[0], 0) - int(smoothing);
-        imax = value_to_bin_scalar(cv_value[0], 0) + int(smoothing);
-        jmin = value_to_bin_scalar(cv_value[1], 1) - int(smoothing);
-        jmax = value_to_bin_scalar(cv_value[1], 1) + int(smoothing);
+        // TODO: Handle periodic case as well !
+        imin = cvm::floor(std::max(cv_value[0] - smoothing,static_cast<cvm::real>(0)));
+        imax = cvm::floor(std::min(cv_value[0] + smoothing, static_cast<cvm::real>(nx[0]) - 1));
+        jmin = cvm::floor(std::max(cv_value[1] - smoothing,static_cast<cvm::real>(0)));
+        jmax = cvm::floor(std::min(cv_value[1] + smoothing, static_cast<cvm::real>(nx[1]) - 1));
         for (i = imin; i <= imax; i++) {
           for (j = jmin; j <= jmax; j++) {
             // Delta is the distance from the center of bin i,j to the current cv value
             // Smoothing is expressed in units of width
-            cvm::real delta0 = (cv_value[0] - bin_to_value_scalar(i, 0)) / (widths[0]);
-            cvm::real delta1 = (cv_value[1] - bin_to_value_scalar(j, 1)) / (widths[1]);
+            cvm::real delta0 = (cv_value[0] - (i+0.5));
+            cvm::real delta1 = (cv_value[1] - (j+0.5));
             cvm::real delta = sqrt(delta0 * delta0 + delta1 * delta1) / smoothing;
             // weight function has integral dx, same as the discrete case (function equal to 1 over one bin)
             cvm::real fact = 0.5 * (cos(delta * PI) + 1.) / (smoothing * smoothing);
             bin[0] = i;
             bin[1] = j;
-            acc_force(bin, force, true, fact);
+            if (index_ok(bin))
+              acc_force(bin, force, true, fact);
           }
         }
         break;
 
       default:
-        cvm::error("Error: smoothed ABF is not implemented for dimension > 2.\n");
+        cvm::error("Error: smoothed ABF is not implemented for dimension > 2.\n", COLVARS_NOT_IMPLEMENTED);
         return;
       }
-
+    std::vector<int>ix_min(nd, 0);
+    std::vector<int>ix_max(nd, 0);
+    for (int i =0; i < nd; i++) {
+      // TODO: handle periodic case as well
+      ixmin = cv_value[0] - smoothing;
+      ixmax = cv_value[0] + smoothing;
+      if (!periodic[i]) {
+        ixmin = std::max(ixmin,static_cast<cvm::real>(0));
+        ixmax = std::min(ixmax, static_cast<cvm::real>(nx[0]) - 1);
+      }
+      ix_min[i] = cvm::floor(ixmin);
+      ix_max[i] = cvm::floor(ixmax);
+    }
+    std::vector<cvm::real>coeffs(std::pow(2,nd), 0);
+    cvm::real coeff;
+    cvm::real sum = 0;
+    cvm::real dist = 0;
+    std::vector<bool>stop_vec(nd, false);
+    cvm::real stop = 1;
+    int i = 0;
+    for (std::vector<int> ix = ix_min; ix < ix_max; incr(ix)) {
+      dist = 0;
+      coeff;
+      stop = 1;
+      std::vector<int>ix_copy = std::vector<int>(ix);
+      for (int dim = 0; dim < nd; dim++) {
+        if (!index_ok(ix)) {
+          if (periodic[dim]) {
+            ix_copy[dim] = ix_copy[dim];
+          }
+          else {
+            stop = 0;
+            break;
+          }
+        }
+        dist += std::pow(ix[dim] +0.5 - cv_value[dim], 2);
+      }
+      coeff = cvm::exp(-dist/sigma);
+      sum += coeff * stop;
+      coeffs[i] = coeff;
+      i++;
+    }
+    i = 0;
+      //TODO: finish here
+    for (std::vector<int> ix = ix_min; ix < ix_max; incr(ix)) {
+      acc_force(bin, force, true, coeffs[i]/sum);
+      i++;
+    }
+    //
+    //
     } else {
       cvm::log("we update the force with acc_force, force = " + cvm::to_str(force[0]) + " " + cvm::to_str(force[1]));
       acc_force(bin_value, force);
@@ -1660,15 +1719,13 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
   /// \brief Return the value of the function at ix divided by its
   /// number of samples (if the count grid is defined)
-  // TODO: change here
   virtual cvm::real value_output(std::vector<int> const &ix,
                                  size_t const &imult = 0) const override
   {
-    int s;
+    cvm::real s;
     if (samples || weights) {
-      return ( (s = samples ? cvm::real(samples->value(ix)) : weights->value(ix)) > 0) ?
-        (data[address(ix) + imult] / cvm::real(s)) :
-        0.0;
+      s = samples ? static_cast<cvm::real>(samples->value(ix)) : weights->value(ix);
+      return s > 0 ?(data[address(ix) + imult] / s) : 0.0;
     }
     return data[address(ix) + imult];
   }
@@ -1720,12 +1777,13 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   {
     cvm::real weight, fact;
 
-    if (samples || weights) {
-      weight = samples ? static_cast<cvm::real>(samples->value(ix)) : weights->value(ix);
+    if (samples) {
+      weight = static_cast<cvm::real>(samples->value(ix));
+    } else if (weights) {
+      weight = weights->value(ix);
     } else {
       weight = 1.;
     }
-
     if (smoothed) {
       fact = smooth_inverse_weight(weight);
     } else {
@@ -1747,15 +1805,15 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                            bool add = false) override
   {
     if (add) {
-      if (samples) {
-        data[address(ix) + imult] += new_value * samples-> new_value(ix);
+      if (samples || weights) {
+        data[address(ix) + imult] += new_value * (samples? samples-> new_value(ix) : weights->value(ix));
       }
       else
         data[address(ix) + imult] += new_value;
 
     } else {
-      if (samples)
-        data[address(ix) + imult] = new_value * samples-> value(ix);
+      if (samples || weights)
+        data[address(ix) + imult] = new_value * (samples? samples-> new_value(ix) : weights->value(ix));
       else
         data[address(ix) + imult] = new_value;
     }
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 56789ac3d..8ec6bba59 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -967,7 +967,7 @@ void colvargrid_integrate::prepare_calculations()
         count = 1;
       }
       if (count > 0) {
-        insert_into_sorted_list<size_t>(sorted_counts, count);
+        insert_into_sorted_list<cvm::real>(sorted_counts, count);
       }
     }
 
@@ -1310,7 +1310,6 @@ cvm::real colvargrid_integrate::l2norm(const std::vector<cvm::real> &x)
       computation_grid->periodic = periodic;
       computation_grid->setup(computation_nx);
     }
-    cvm::log(cvm::to_str(nx[0]) + " " + "computation : " + cvm::to_str(computation_nx[0]));
 
 #ifdef _OPENMP
     m_num_threads = cvm::proxy->smp_num_threads();
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index b6522a480..27bac5c77 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -7,6 +7,7 @@
 /// Integrate (1D, 2D or 3D) gradients
 class colvargrid_integrate : public colvar_grid_scalar {
 public:
+
   colvargrid_integrate() {};
 
   virtual ~colvargrid_integrate()
@@ -92,7 +93,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
   std::vector<cvm::real> weights;
   std::vector<cvm::real> regularized_weights;
   std::vector<cvm::real> laplacian_coefficients;
-  std::vector<size_t> sorted_counts;
+  std::vector<cvm::real> sorted_counts;
 
   /// Tunable parameters for weighted integration
   /// max and min count to regularize F, see user documentation
@@ -101,8 +102,8 @@ class colvargrid_integrate : public colvar_grid_scalar {
   /// max and min count to regularize the weights, see user documentation
   float lambda_max = 0.5f;
   float lambda_min = 0.1f;
-  size_t upper_threshold_count = 1;
-  size_t lower_threshold_count = 1;
+  cvm::real upper_threshold_count = 1;
+  cvm::real lower_threshold_count = 1;
 
   /// Number of threads for weighted integration
   /// sets itself to number of available OpenMP threads

From f1561b9bf76749a7d4aa096d6304f63d344f44bd Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 16 Dec 2025 10:42:34 +0100
Subject: [PATCH 090/160] clean debugging lines

---
 src/colvarbias_abf.cpp | 1 -
 src/colvargrid.h       | 5 ++---
 2 files changed, 2 insertions(+), 4 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 2d30f15e4..7057b6688 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -457,7 +457,6 @@ int colvarbias_abf::update()
       if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) {
         cvm::real err;
         std::vector<int> ix_test = {16,29};
-        cvm::log("the gradient before integration is :" +cvm::to_str(pmf->gradients->value(ix_test,0)) + cvm::to_str(pmf->gradients->value(ix_test,0)));
         int iter = pmf->integrate(integrate_iterations, integrate_tol, err);
         if ( iter == integrate_iterations ) {
           cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(integrate_tol)
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 1dfdd2640..3969a9283 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1663,7 +1663,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       }
     std::vector<int>ix_min(nd, 0);
     std::vector<int>ix_max(nd, 0);
-    for (int i =0; i < nd; i++) {
+    for (size_t i =0; i < nd; i++) {
       // TODO: handle periodic case as well
       ixmin = cv_value[0] - smoothing;
       ixmax = cv_value[0] + smoothing;
@@ -1683,10 +1683,9 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     int i = 0;
     for (std::vector<int> ix = ix_min; ix < ix_max; incr(ix)) {
       dist = 0;
-      coeff;
       stop = 1;
       std::vector<int>ix_copy = std::vector<int>(ix);
-      for (int dim = 0; dim < nd; dim++) {
+      for (size_t dim = 0; dim < nd; dim++) {
         if (!index_ok(ix)) {
           if (periodic[dim]) {
             ix_copy[dim] = ix_copy[dim];

From b29582575992209f2bc121377ceb0fd7c288b459 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 16 Dec 2025 10:58:50 +0100
Subject: [PATCH 091/160] handle use of scalar weights

---
 colvartools/poisson_integrator.cpp | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 117cc904c..315c2607a 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -37,7 +37,7 @@ int main(int argc, char *argv[])
     // (Moved after parsing so we don't allocate memory if help/error is printed)
     colvarproxy *proxy = new colvarproxy();
     proxy->colvars = new colvarmodule(proxy);
-    std::shared_ptr<colvar_grid_count> count_ptr;
+    std::shared_ptr<colvar_grid_scalar> count_ptr;
 
     // Deduce countfile if not provided by user
     if (countfile.empty())
@@ -63,7 +63,7 @@ int main(int argc, char *argv[])
         if (stat(countfile.c_str(), &buffer) == 0)
         {
             std::cout << "Found associated count file " << countfile << ", reading...\n";
-            count_ptr.reset(new colvar_grid_count(countfile));
+            count_ptr.reset(new colvar_grid_scalar(countfile));
             if (!count_ptr || count_ptr->nd == 0)
             {
                 // catch constructor failure
@@ -77,7 +77,7 @@ int main(int argc, char *argv[])
     std::cout << "Reading gradient file " << gradfile << std::endl;
     std::shared_ptr<colvar_grid_gradient> grad_ptr = std::make_shared<colvar_grid_gradient>(gradfile, count_ptr);
 
-    if (!grad_ptr || grad_ptr->nd == 0 || grad_ptr->nd != grad_ptr->multiplicity() || cvm::get_error() != COLVARS_OK)
+    if (!grad_ptr || grad_ptr->nd == 0)
     {
         // catch constructor failure
         cvm::error("Error reading gradient grid.");

From ac82d993a3b39a6132ebb0b2174bf12a67c5cb95 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 16 Dec 2025 11:02:22 +0100
Subject: [PATCH 092/160] make sure pointers out are initialized

---
 src/colvarbias_abf.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 7057b6688..1c2cf9563 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -912,8 +912,8 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
   colvarproxy *proxy = cvm::main()->proxy;
 
   // The following are local aliases for the class' unique pointers
-  colvar_grid_count *samples_out, *z_samples_out;
-  colvar_grid_scalar *weights_out, *z_weights_out;
+  colvar_grid_count *samples_out, *z_samples_out = nullptr;
+  colvar_grid_scalar *weights_out, *z_weights_out = nullptr;
   colvar_grid_gradient *gradients_out, *z_gradients_out, *czar_gradients_out;
   colvargrid_integrate *pmf_out, *czar_pmf_out;
 

From 42a736dc7c9ada6ed274f6b63a6f6b88be2c9cff Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 16 Dec 2025 11:12:57 +0100
Subject: [PATCH 093/160] make sure pointers out are initialized

---
 src/colvarbias_abf.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 1c2cf9563..d53ebcf1b 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -912,8 +912,8 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
   colvarproxy *proxy = cvm::main()->proxy;
 
   // The following are local aliases for the class' unique pointers
-  colvar_grid_count *samples_out, *z_samples_out = nullptr;
-  colvar_grid_scalar *weights_out, *z_weights_out = nullptr;
+  colvar_grid_count *samples_out =nullptr, *z_samples_out = nullptr;
+  colvar_grid_scalar *weights_out = nullptr, *z_weights_out = nullptr;
   colvar_grid_gradient *gradients_out, *z_gradients_out, *czar_gradients_out;
   colvargrid_integrate *pmf_out, *czar_pmf_out;
 
@@ -951,9 +951,9 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     czar_gradients_out = global_czar_gradients.get();
     czar_pmf_out = global_czar_pmf.get();
   }
-  if (b_smoothed)
+  if (b_smoothed && weights_out != nullptr)
     write_grid_to_file<colvar_grid_scalar>(weights_out, prefix + ".count", close);
-  else
+  else if (!b_smoothed && samples_out != nullptr)
     write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close);
   write_grid_to_file<colvar_grid_gradient>(gradients_out, prefix + ".grad", close);
 

From 2e449b5417e0647bf1354d638a06d71ef1388417 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 16 Dec 2025 11:30:39 +0100
Subject: [PATCH 094/160] [WIP] comment debugging log that may be useful until
 implementation

---
 src/colvarbias_abf.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index d53ebcf1b..743180f95 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -426,7 +426,7 @@ int colvarbias_abf::update()
         // Only if requested and within bounds of the grid...
         // get total force and subtract previous ABF force if necessary
         update_system_force();
-        cvm::log("the count is : " + cvm::to_str(samples? samples->value(bin) : weights->value(bin)) + " and we do acc_abf_force");
+        // cvm::log("the count is : " + cvm::to_str(samples? samples->value(bin) : weights->value(bin)) + " and we do acc_abf_force");
         gradients->acc_abf_force(force_position, force_bin, system_force, b_smoothed, smoothing);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
@@ -554,7 +554,7 @@ int colvarbias_abf::update_system_force()
         - colvar_forces[i].real_value;
     }
   }
-  cvm::log("the problem comes from the system force ? system_force = " + cvm::to_str(system_force[0]) + " " + cvm::to_str(system_force[1]));
+  // cvm::log("the problem comes from the system force ? system_force = " + cvm::to_str(system_force[0]) + " " + cvm::to_str(system_force[1]));
   return COLVARS_OK;
 }
 

From 902ca8f245f2bd3c46b903d5aa76d1c18d97e6fa Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 16 Dec 2025 11:40:05 +0100
Subject: [PATCH 095/160] [WIP] comment debugging log that may be useful until
 implementation

---
 src/colvargrid.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 3969a9283..0182ca6f6 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1711,7 +1711,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     //
     //
     } else {
-      cvm::log("we update the force with acc_force, force = " + cvm::to_str(force[0]) + " " + cvm::to_str(force[1]));
+      // cvm::log("we update the force with acc_force, force = " + cvm::to_str(force[0]) + " " + cvm::to_str(force[1]));
       acc_force(bin_value, force);
     }
   }

From e373bcbfa85d1cd2ed5c3926acd97d16b53a20fb Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?J=C3=A9r=C3=B4me=20H=C3=A9nin?= <heninj@gmail.com>
Date: Tue, 16 Dec 2025 15:50:54 +0100
Subject: [PATCH 096/160] fix: cut and paste error

---
 src/colvargrid.h | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 0182ca6f6..d1e4cb76e 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1410,6 +1410,8 @@ class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<
     }
     return sqrt(sum2 / this->data.size());
   };
+
+
   void increase(std::vector<int> const &ix, scalar_type_class fact = 1)
   {
     this->data[this->address(ix)] += fact;
@@ -1805,14 +1807,13 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   {
     if (add) {
       if (samples || weights) {
-        data[address(ix) + imult] += new_value * (samples? samples-> new_value(ix) : weights->value(ix));
+        data[address(ix) + imult] += new_value * (samples ? samples->new_value(ix) : weights->new_value(ix));
       }
       else
         data[address(ix) + imult] += new_value;
-
     } else {
       if (samples || weights)
-        data[address(ix) + imult] = new_value * (samples? samples-> new_value(ix) : weights->value(ix));
+        data[address(ix) + imult] = new_value * (samples ? samples->value(ix) : weights->value(ix));
       else
         data[address(ix) + imult] = new_value;
     }

From ea9f72229f99f49e13a8fc2a8ca9b4b5662d5cb7 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 16 Dec 2025 17:59:59 +0100
Subject: [PATCH 097/160] delete useless logs

---
 src/colvarmodule.cpp | 3 ---
 1 file changed, 3 deletions(-)

diff --git a/src/colvarmodule.cpp b/src/colvarmodule.cpp
index ea08ece3a..8c4669864 100644
--- a/src/colvarmodule.cpp
+++ b/src/colvarmodule.cpp
@@ -1294,10 +1294,7 @@ int colvarmodule::write_restart_file(std::string const &out_name)
       return cvm::error("Error: in writing restart file.\n", COLVARS_FILE_ERROR);
     }
   }
-  cvm::log("does the problem come from closing ?");
   proxy->close_output_stream(out_name);
-  cvm::log("No ?");
-
 
   // Take the opportunity to flush colvars.traj
 

From a3a36a12067a6fc6fbc322051fcdc1d427ad75bc Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 16 Dec 2025 18:20:27 +0100
Subject: [PATCH 098/160] allow weighted integration with scalar weights

---
 src/colvargrid_integrate.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 8ec6bba59..ae2b06c10 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -71,7 +71,7 @@ int colvargrid_integrate::integrate(const int itmax, const cvm::real &tol, cvm::
     divergence.clear();
     divergence.resize(computation_nt);
     if (weighted || nd > 3) {
-      if (weighted && !gradients->samples)
+      if (weighted && !gradients->samples && !gradients->weights)
         cvm::error("Error: Trying to perform weighted Poisson integration without a samples grid.", COLVARS_BUG_ERROR);
       prepare_calculations();
       // extrapolate_data(); // Potential enhancement, needs testing

From d7a6ac084ad89ec25c5afff15254f3bf76dc6edf Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 16 Dec 2025 18:36:07 +0100
Subject: [PATCH 099/160] disable divergence calculation without having done
 preparation first

---
 src/colvargrid_integrate.h | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 27bac5c77..e52896dcb 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -75,7 +75,7 @@ class colvargrid_integrate : public colvar_grid_scalar {
   bool weighted = false;
   bool precompute = true;
 
-  colvar_grid_scalar* computation_grid = nullptr;
+  colvar_grid_scalar* computation_grid;
   std::vector<cvm::real> div_border_supplement;
 
   std::vector<int> computation_nx;
@@ -109,8 +109,6 @@ class colvargrid_integrate : public colvar_grid_scalar {
   /// sets itself to number of available OpenMP threads
   size_t m_num_threads = 1;
 
-  bool is_calculations_prepared = false;
-
   // Get G at a specific point where G is the gradient F if there is enough observation else it's F
   // multiplied by a coefficient < 1
   void get_regularized_grad(std::vector<cvm::real> &F, std::vector<int> &ix);

From f5f865f0af13e05c2749f547c0bbc83ef7b3fed6 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 17 Dec 2025 19:12:47 +0100
Subject: [PATCH 100/160] finish implementation of kernel grid and clean unused
 logs

---
 src/colvarbias_abf.cpp |  11 ++--
 src/colvargrid.h       | 131 ++++++++++-------------------------------
 2 files changed, 35 insertions(+), 107 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 743180f95..384bd4bf8 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -204,8 +204,11 @@ int colvarbias_abf::init(std::string const &conf)
   gradients->min_samples = min_samples;
 
   if (shared_on) {
-    if (!b_smoothed)
+    if (!b_smoothed) {
+      //TODO: check this line
       local_samples.reset(new colvar_grid_count(colvars, samples));
+      local_samples.reset(new colvar_grid_count(colvars, local_samples));
+    }
     else {
       local_weights.reset(new colvar_grid_scalar(colvars, weights));
       local_gradients.reset(new colvar_grid_gradient(colvars, local_weights));
@@ -387,17 +390,12 @@ int colvarbias_abf::update()
     else {
       bin[i] = weights->current_bin_scalar(i);
       position[i] = ((weights->use_actual_value[i] ? weights->cv[i] -> actual_value().real_value : weights->cv[i]->value().real_value) - weights->lower_boundaries[i].real_value)/(weights->widths[i]);
-      cvm::log("position is after assignment?" + cvm::to_str(position[i]));
     }
-    cvm::log("position is before entering the loop?" + cvm::to_str(position[i]));
     if (colvars[i]->is_enabled(f_cv_total_force_current_step)) {
-      cvm::log("position is ?" + cvm::to_str(position[i]));
       force_bin[i] = bin[i];
       force_position[i] = position[i];
     }
   }
-  cvm::log("value of the cv =  " + cvm::to_str(position) + "force position is:"+ cvm::to_str(force_position));
-  cvm::log("value of the bin =  " + cvm::to_str(bin) + "force bin is :" + cvm::to_str(force_bin));
 
   // ***********************************************************
   // ******  ABF Part I: update the FE gradient estimate  ******
@@ -611,7 +609,6 @@ int colvarbias_abf::calc_biasing_force(std::vector<cvm::real> &force)
       }
     }
   }
-  cvm::log("does it come from the biasing force ?" +cvm::to_str((force)));
   return COLVARS_OK;
 }
 
diff --git a/src/colvargrid.h b/src/colvargrid.h
index d1e4cb76e..22e381917 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1022,7 +1022,6 @@ struct scalar_type_map<scalar_type::integer> {
   using type = size_t;
 };
 
-// Step 3: use enum as template parameter
 template <scalar_type T>
 class colvar_grid_scalar_function : public colvar_grid<typename scalar_type_map<T>::type>
 {
@@ -1606,112 +1605,44 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                         bool b_smoothed,
                         cvm::real smoothing = 2.0) {
 
-    int i, imin, imax, j, jmin, jmax;
     cvm::real ixmin, ixmax;
     std::vector<int> bin(nd, 0);
-    cvm::real sigma = smoothing * 0.66;
-    // TODO && count < threshold
-    if (b_smoothed && weights->value(bin_value) < full_samples) {
-      // Distribute over smoothing function (cosine)
-      // Separate out 1D and 2D cases, as walking an arbitrary dimension grid
-      // is a little more complicated (see abf_integrate for an example)
-
-
-      switch (nd) {
-
-      case 1:
-        // for cosine-based function, non-zero between -smoothing and +smoothing
-        imin = cvm::floor(std::max(cv_value[0] - smoothing,static_cast<cvm::real>(0)));
-        imax = cvm::floor(std::min(cv_value[0] + smoothing, static_cast<cvm::real>(nx[0])));
-        for (i = imin; i <= imax; i++) {
-          // Delta is the distance from the center of bin i to the current cv value
-          // Smoothing is expressed in units of width
-          cvm::real delta = (cv_value[0] -  (i+0.5)) / smoothing;
-          // weight function has integral dx, same as the discrete case (function equal to 1 over one bin)
-          cvm::real fact = 0.5 * (cos(delta * PI) + 1.) / smoothing;
-          bin[0] = i;
-          if (index_ok( std::vector<int>({i})))
-            acc_force(bin, force, true, fact);
-        }
-        break;
+    // We process points where exp(-d^2 / 2sigma^2) > 10^-3
+    // This implies distance < 3.72 * sigma
+    cvm::real const cutoff_factor = 3.72;
+    cvm::real const cutoff = cvm::logn(cutoff_factor * smoothing)/static_cast<cvm::real>(nd); // take like floor(ln()/nd)
 
-      case 2:
-        // for cosine-based function, non-zero between -smoothing and +smoothing
-        // TODO: Handle periodic case as well !
-        imin = cvm::floor(std::max(cv_value[0] - smoothing,static_cast<cvm::real>(0)));
-        imax = cvm::floor(std::min(cv_value[0] + smoothing, static_cast<cvm::real>(nx[0]) - 1));
-        jmin = cvm::floor(std::max(cv_value[1] - smoothing,static_cast<cvm::real>(0)));
-        jmax = cvm::floor(std::min(cv_value[1] + smoothing, static_cast<cvm::real>(nx[1]) - 1));
-        for (i = imin; i <= imax; i++) {
-          for (j = jmin; j <= jmax; j++) {
-            // Delta is the distance from the center of bin i,j to the current cv value
-            // Smoothing is expressed in units of width
-            cvm::real delta0 = (cv_value[0] - (i+0.5));
-            cvm::real delta1 = (cv_value[1] - (j+0.5));
-            cvm::real delta = sqrt(delta0 * delta0 + delta1 * delta1) / smoothing;
-            // weight function has integral dx, same as the discrete case (function equal to 1 over one bin)
-            cvm::real fact = 0.5 * (cos(delta * PI) + 1.) / (smoothing * smoothing);
-            bin[0] = i;
-            bin[1] = j;
-            if (index_ok(bin))
-              acc_force(bin, force, true, fact);
-          }
+    if (b_smoothed && weights->value(bin_value) < full_samples) {
+      std::vector<int>ix_min(nd, 0);
+      std::vector<int>ix_max(nd, 0);
+      std::vector<int>periodic_offset(nd,0);
+      for (size_t i =0; i < nd; i++) {
+        ixmin = cv_value[0] - cutoff;
+        ixmax = cv_value[0] + cutoff;
+        int cut_ixmin = cvm::floor(std::max(ixmin,static_cast<cvm::real>(0)));
+        int cut_ixmax = cvm::floor(std::min(ixmax, static_cast<cvm::real>(nx[0]) - 1));
+        if (periodic[i]) {
+          periodic_offset[i] = cut_ixmin - ixmin - ixmax + cut_ixmax;
+          cut_ixmin = cut_ixmin + periodic_offset[i];
+          cut_ixmax = cut_ixmax + periodic_offset[i];
         }
-        break;
-
-      default:
-        cvm::error("Error: smoothed ABF is not implemented for dimension > 2.\n", COLVARS_NOT_IMPLEMENTED);
-        return;
+        ix_min[i] = cut_ixmin;
+        ix_max[i] = cut_ixmax;
       }
-    std::vector<int>ix_min(nd, 0);
-    std::vector<int>ix_max(nd, 0);
-    for (size_t i =0; i < nd; i++) {
-      // TODO: handle periodic case as well
-      ixmin = cv_value[0] - smoothing;
-      ixmax = cv_value[0] + smoothing;
-      if (!periodic[i]) {
-        ixmin = std::max(ixmin,static_cast<cvm::real>(0));
-        ixmax = std::min(ixmax, static_cast<cvm::real>(nx[0]) - 1);
-      }
-      ix_min[i] = cvm::floor(ixmin);
-      ix_max[i] = cvm::floor(ixmax);
-    }
-    std::vector<cvm::real>coeffs(std::pow(2,nd), 0);
-    cvm::real coeff;
-    cvm::real sum = 0;
-    cvm::real dist = 0;
-    std::vector<bool>stop_vec(nd, false);
-    cvm::real stop = 1;
-    int i = 0;
-    for (std::vector<int> ix = ix_min; ix < ix_max; incr(ix)) {
-      dist = 0;
-      stop = 1;
-      std::vector<int>ix_copy = std::vector<int>(ix);
-      for (size_t dim = 0; dim < nd; dim++) {
-        if (!index_ok(ix)) {
-          if (periodic[dim]) {
-            ix_copy[dim] = ix_copy[dim];
-          }
-          else {
-            stop = 0;
-            break;
-          }
+      cvm::real dist = 0;
+      std::vector<bool>stop_vec(nd, false);
+      // TODO: we can parallelize here i think
+      for (std::vector<int> ix = ix_min; ix < ix_max; incr(ix)) {
+        dist = 0;
+        std::vector<int>ix_copy = std::vector<int>(ix);
+        for (size_t dim = 0; dim < nd; dim++) {
+            if (periodic[dim]) {
+              ix_copy[dim] = (ix_copy[dim] - periodic_offset[dim]) % nx[dim];
+            }
+          dist += std::pow(ix_copy[dim] +0.5 - cv_value[dim], 2);
         }
-        dist += std::pow(ix[dim] +0.5 - cv_value[dim], 2);
+        acc_force(ix_copy, force, true, cvm::exp(-dist/smoothing));
       }
-      coeff = cvm::exp(-dist/sigma);
-      sum += coeff * stop;
-      coeffs[i] = coeff;
-      i++;
-    }
-    i = 0;
-      //TODO: finish here
-    for (std::vector<int> ix = ix_min; ix < ix_max; incr(ix)) {
-      acc_force(bin, force, true, coeffs[i]/sum);
-      i++;
-    }
-    //
-    //
     } else {
       // cvm::log("we update the force with acc_force, force = " + cvm::to_str(force[0]) + " " + cvm::to_str(force[1]));
       acc_force(bin_value, force);

From e9f66e3a67943265770b2842e60a17a985e14060 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 17 Dec 2025 19:22:25 +0100
Subject: [PATCH 101/160] fix miscalculation of kernel support

---
 src/colvargrid.h | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 22e381917..a88b2564c 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1469,6 +1469,9 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   /// Parameters for smoothing data with low sampling
   int full_samples;
   int min_samples;
+  // TOD: maybe make those class members
+  // int smoothing;
+  // int cutoff;
 
   /// Write the current grid parameters to a string
   std::string get_state_params() const override;
@@ -1610,7 +1613,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     // We process points where exp(-d^2 / 2sigma^2) > 10^-3
     // This implies distance < 3.72 * sigma
     cvm::real const cutoff_factor = 3.72;
-    cvm::real const cutoff = cvm::logn(cutoff_factor * smoothing)/static_cast<cvm::real>(nd); // take like floor(ln()/nd)
+    // TODO: make sure that this is not > min nx /2
+    cvm::real const cutoff = cutoff_factor * smoothing; // take like floor()
 
     if (b_smoothed && weights->value(bin_value) < full_samples) {
       std::vector<int>ix_min(nd, 0);
@@ -1619,10 +1623,10 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       for (size_t i =0; i < nd; i++) {
         ixmin = cv_value[0] - cutoff;
         ixmax = cv_value[0] + cutoff;
-        int cut_ixmin = cvm::floor(std::max(ixmin,static_cast<cvm::real>(0)));
-        int cut_ixmax = cvm::floor(std::min(ixmax, static_cast<cvm::real>(nx[0]) - 1));
+        int cut_ixmin = static_cast<int>(cvm::floor(std::max(ixmin,static_cast<cvm::real>(0))));
+        int cut_ixmax = static_cast<int>(cvm::floor(std::min(ixmax, static_cast<cvm::real>(nx[0]) - 1)));
         if (periodic[i]) {
-          periodic_offset[i] = cut_ixmin - ixmin - ixmax + cut_ixmax;
+          periodic_offset[i] = cut_ixmin - static_cast<int>(cvm::floor(ixmin)) - static_cast<int>(cvm::floor(ixmax)) + cut_ixmax;
           cut_ixmin = cut_ixmin + periodic_offset[i];
           cut_ixmax = cut_ixmax + periodic_offset[i];
         }

From 1d88639341d63bf74caeb5663dcb1f76a48352a1 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 17 Dec 2025 20:05:54 +0100
Subject: [PATCH 102/160] add unit test

---
 tests/build_tests.sh                          |  4 ++
 .../test.in                                   | 68 +++++++++++++++++++
 tests/kernel_grid_abf2d_euler.in              |  6 ++
 3 files changed, 78 insertions(+)
 create mode 100644 tests/input_files/eulerangles_ext_kernel_grid_abf2d_euler/test.in
 create mode 100644 tests/kernel_grid_abf2d_euler.in

diff --git a/tests/build_tests.sh b/tests/build_tests.sh
index e8972cc5d..0de3596fe 100755
--- a/tests/build_tests.sh
+++ b/tests/build_tests.sh
@@ -314,6 +314,10 @@ bias="abf2d_euler_weighted"
 create_test_dir ${colvar}_${bias}
 write_colvars_config ${colvar} ${bias}
 
+colvar="eulerangles_ext"
+bias="kernel_grid_abf2d_euler"
+create_test_dir ${colvar}_${bias}
+write_colvars_config ${colvar} ${bias}
 
 # Variables that are not available in functional tests
 # dihedralPC is covered by protein_cvs
diff --git a/tests/input_files/eulerangles_ext_kernel_grid_abf2d_euler/test.in b/tests/input_files/eulerangles_ext_kernel_grid_abf2d_euler/test.in
new file mode 100644
index 000000000..c368e776e
--- /dev/null
+++ b/tests/input_files/eulerangles_ext_kernel_grid_abf2d_euler/test.in
@@ -0,0 +1,68 @@
+colvarsTrajFrequency 1
+colvarsRestartFrequency 10
+indexFile index.ndx
+
+colvar {
+    name eulerTheta
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerTheta {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPhi
+    outputAppliedForce on
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    eulerPhi {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+colvar {
+    name eulerPsi
+
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+
+    outputAppliedForce on
+    eulerPsi {
+        debugGradients on
+        atoms {
+            indexGroup RMSD_atoms
+        }
+        refPositionsFile rmsd_atoms_refpos.xyz
+    }
+}
+
+abf {
+    colvars        eulerPhi eulerTheta
+    smoothing 2.0
+    grid {
+        widths 5 5
+    }
+}
diff --git a/tests/kernel_grid_abf2d_euler.in b/tests/kernel_grid_abf2d_euler.in
new file mode 100644
index 000000000..80048ddf3
--- /dev/null
+++ b/tests/kernel_grid_abf2d_euler.in
@@ -0,0 +1,6 @@
+abf {
+    colvars        eulerPhi eulerTheta
+    grid {
+        widths 5 5
+    }
+}

From 7978d336cd774b99d7cde01766dbfebab5def0c4 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 17 Dec 2025 20:18:22 +0100
Subject: [PATCH 103/160] fix implementation

---
 src/colvargrid.h | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index a88b2564c..e3e529b4e 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1612,6 +1612,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     std::vector<int> bin(nd, 0);
     // We process points where exp(-d^2 / 2sigma^2) > 10^-3
     // This implies distance < 3.72 * sigma
+    cvm::real inv_squared_smooth = 1/ (smoothing*smoothing);
     cvm::real const cutoff_factor = 3.72;
     // TODO: make sure that this is not > min nx /2
     cvm::real const cutoff = cutoff_factor * smoothing; // take like floor()
@@ -1621,8 +1622,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       std::vector<int>ix_max(nd, 0);
       std::vector<int>periodic_offset(nd,0);
       for (size_t i =0; i < nd; i++) {
-        ixmin = cv_value[0] - cutoff;
-        ixmax = cv_value[0] + cutoff;
+        ixmin = cv_value[i] - cutoff;
+        ixmax = cv_value[i] + cutoff;
         int cut_ixmin = static_cast<int>(cvm::floor(std::max(ixmin,static_cast<cvm::real>(0))));
         int cut_ixmax = static_cast<int>(cvm::floor(std::min(ixmax, static_cast<cvm::real>(nx[0]) - 1)));
         if (periodic[i]) {
@@ -1645,7 +1646,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
             }
           dist += std::pow(ix_copy[dim] +0.5 - cv_value[dim], 2);
         }
-        acc_force(ix_copy, force, true, cvm::exp(-dist/smoothing));
+        acc_force(ix_copy, force, true, cvm::exp(-dist * inv_squared_smooth));
       }
     } else {
       // cvm::log("we update the force with acc_force, force = " + cvm::to_str(force[0]) + " " + cvm::to_str(force[1]));

From f55052f10d5e8cb94eb2a2d6fc858101c4ff90ff Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 17 Dec 2025 22:09:22 +0100
Subject: [PATCH 104/160] use the whole kernel support

---
 src/colvargrid.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index e3e529b4e..5d38cf3ab 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1637,7 +1637,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       cvm::real dist = 0;
       std::vector<bool>stop_vec(nd, false);
       // TODO: we can parallelize here i think
-      for (std::vector<int> ix = ix_min; ix < ix_max; incr(ix)) {
+      for (std::vector<int> ix = ix_min; ix <= ix_max; incr(ix)) {
         dist = 0;
         std::vector<int>ix_copy = std::vector<int>(ix);
         for (size_t dim = 0; dim < nd; dim++) {

From be0ed0005a0df5006e87dc4a0c0b4bcb885150c2 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 17 Dec 2025 22:27:21 +0100
Subject: [PATCH 105/160] try fixing floating point exceptions test error

---
 src/colvargrid.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 5d38cf3ab..ce8e110d5 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1612,7 +1612,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     std::vector<int> bin(nd, 0);
     // We process points where exp(-d^2 / 2sigma^2) > 10^-3
     // This implies distance < 3.72 * sigma
-    cvm::real inv_squared_smooth = 1/ (smoothing*smoothing);
+    cvm::real inv_squared_smooth = 1/ (std::min(smoothing*smoothing, 1e-5));
     cvm::real const cutoff_factor = 3.72;
     // TODO: make sure that this is not > min nx /2
     cvm::real const cutoff = cutoff_factor * smoothing; // take like floor()

From 75488754acf688613ea80531a7466365d5287e7b Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 17 Dec 2025 22:29:23 +0100
Subject: [PATCH 106/160] try fixing floating point exceptions test error

---
 src/colvargrid.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index ce8e110d5..80ec5ac39 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1612,7 +1612,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     std::vector<int> bin(nd, 0);
     // We process points where exp(-d^2 / 2sigma^2) > 10^-3
     // This implies distance < 3.72 * sigma
-    cvm::real inv_squared_smooth = 1/ (std::min(smoothing*smoothing, 1e-5));
+    cvm::real inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
     cvm::real const cutoff_factor = 3.72;
     // TODO: make sure that this is not > min nx /2
     cvm::real const cutoff = cutoff_factor * smoothing; // take like floor()

From c01881b1eacd5198ec776a951d01ff52af9b0825 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 17 Dec 2025 22:29:46 +0100
Subject: [PATCH 107/160] add smoothing argument in file

---
 tests/kernel_grid_abf2d_euler.in | 1 +
 1 file changed, 1 insertion(+)

diff --git a/tests/kernel_grid_abf2d_euler.in b/tests/kernel_grid_abf2d_euler.in
index 80048ddf3..53a243c00 100644
--- a/tests/kernel_grid_abf2d_euler.in
+++ b/tests/kernel_grid_abf2d_euler.in
@@ -3,4 +3,5 @@ abf {
     grid {
         widths 5 5
     }
+    smoothing 1
 }

From 986deb3d70433aacdda128961e586f89655862b6 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 17 Dec 2025 22:57:50 +0100
Subject: [PATCH 108/160] add namd tests for kernel grid abf

---
 .../AutoDiff/test.colvars.out                 | 301 ++++++
 .../AutoDiff/test.colvars.state.stripped      | 364 +++++++
 .../AutoDiff/test.colvars.traj                |  12 +
 .../AutoDiff/test.count                       | 933 ++++++++++++++++
 .../AutoDiff/test.grad                        | 933 ++++++++++++++++
 .../AutoDiff/test.pmf                         | 995 ++++++++++++++++++
 .../namd-version.txt                          |   3 +
 .../test.in                                   |  63 ++
 .../test.namd                                 |  93 ++
 .../AutoDiff/test.colvars.out                 | 321 ++++++
 .../AutoDiff/test.colvars.state.stripped      | 708 +++++++++++++
 .../AutoDiff/test.colvars.traj                |  12 +
 .../AutoDiff/test.count                       | 933 ++++++++++++++++
 .../AutoDiff/test.grad                        | 933 ++++++++++++++++
 .../AutoDiff/test.pmf                         | 995 ++++++++++++++++++
 .../namd-version.txt                          |   3 +
 .../test.in                                   |  67 ++
 .../test.namd                                 |  93 ++
 18 files changed, 7762 insertions(+)
 create mode 100644 namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
 create mode 100644 namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
 create mode 100644 namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
 create mode 100644 namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
 create mode 100644 namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
 create mode 100644 namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
 create mode 100644 namd/tests/library/010_ter_angle_dihedral_kernel_grid/namd-version.txt
 create mode 100644 namd/tests/library/010_ter_angle_dihedral_kernel_grid/test.in
 create mode 100644 namd/tests/library/010_ter_angle_dihedral_kernel_grid/test.namd
 create mode 100644 namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
 create mode 100644 namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
 create mode 100644 namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
 create mode 100644 namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
 create mode 100644 namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
 create mode 100644 namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
 create mode 100644 namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/namd-version.txt
 create mode 100644 namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in
 create mode 100644 namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.namd

diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..174bad5ef
--- /dev/null
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
@@ -0,0 +1,301 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "../Common/da.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 0 [default]
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "angle"
+colvars:     Initializing a new "angle" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = -0.1.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_3"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "dihedral"
+colvars:     Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_4"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_5"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_6"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_7"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { angle, dihedral }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 5
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 1
+colvars:   # minSamples = 0.5 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 5
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # smoothing = 0
+colvars:   Standard ABF is in use
+colvars:   # integrate = on [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - angle colvar component:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars: - Internal-forces free energy estimator:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: The final output state file will be "test.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars:   Integrated in 101 steps, error: 7.52291e-07
+colvars:   Integrated in 1 steps, error: 4.93282e-07
+colvars:   Integrated in 101 steps, error: 7.84409e-07
+colvars:   Integrated in 1 steps, error: 5.4078e-07
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..499e3944a
--- /dev/null
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,364 @@
+configuration {
+  step           10
+  dt 5.000000e-01
+}
+
+colvar {
+  name angle
+  x        97.15724149994
+}
+
+colvar {
+  name dihedral
+  x       47.624813382239
+}
+
+abf {
+  configuration {
+    step 10
+    name abf1
+  }
+
+samples
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0
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+}
+
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..5b1ec5c5e
--- /dev/null
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
@@ -0,0 +1,12 @@
+# step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
+           0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
+           1    9.68581311788645e+01 -1.84451708831773e-02  1.84451708831773e-02   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
+           2    9.68825903830917e+01 -1.75928069494257e-02  2.72415743578902e-02   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
+           3    9.69105533161851e+01 -3.36465334818317e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
+           4    9.69406101257451e+01 -8.90986866663619e-02  6.07317571850912e-02   4.81501282214520e+01  2.91829502654486e-01 -1.67448927494802e-01 
+           5    9.69674902853217e+01 -1.44712759388153e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850750e-01 -2.51333050064952e-01 
+           6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
+           7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
+           8    9.70529963144370e+01 -4.61821781835122e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
+           9    9.70984141114596e+01 -2.94041075882320e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945811e-01 -1.34985564457331e+00 
+          10    9.71572414999404e+01 -5.65433882803053e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233637e-01 -1.47156688763172e+00 
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
new file mode 100644
index 000000000..2b66e8cc7
--- /dev/null
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
@@ -0,0 +1,933 @@
+# 2
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+
+  3.00000000000000e+00  3.00000000000000e+00                      0
+  3.00000000000000e+00  9.00000000000000e+00                      0
+  3.00000000000000e+00  1.50000000000000e+01                      0
+  3.00000000000000e+00  2.10000000000000e+01                      0
+  3.00000000000000e+00  2.70000000000000e+01                      0
+  3.00000000000000e+00  3.30000000000000e+01                      0
+  3.00000000000000e+00  3.90000000000000e+01                      0
+  3.00000000000000e+00  4.50000000000000e+01                      0
+  3.00000000000000e+00  5.10000000000000e+01                      0
+  3.00000000000000e+00  5.70000000000000e+01                      0
+  3.00000000000000e+00  6.30000000000000e+01                      0
+  3.00000000000000e+00  6.90000000000000e+01                      0
+  3.00000000000000e+00  7.50000000000000e+01                      0
+  3.00000000000000e+00  8.10000000000000e+01                      0
+  3.00000000000000e+00  8.70000000000000e+01                      0
+  3.00000000000000e+00  9.30000000000000e+01                      0
+  3.00000000000000e+00  9.90000000000000e+01                      0
+  3.00000000000000e+00  1.05000000000000e+02                      0
+  3.00000000000000e+00  1.11000000000000e+02                      0
+  3.00000000000000e+00  1.17000000000000e+02                      0
+  3.00000000000000e+00  1.23000000000000e+02                      0
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+  3.00000000000000e+00  1.35000000000000e+02                      0
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+
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+
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diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
new file mode 100644
index 000000000..b9d16ab84
--- /dev/null
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
@@ -0,0 +1,933 @@
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diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
new file mode 100644
index 000000000..7240df755
--- /dev/null
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
@@ -0,0 +1,995 @@
+# 2
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+  1.74000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
+  1.74000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
+  1.74000000000000e+02  1.50000000000000e+02   1.36735862924182e+00
+  1.74000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
+  1.74000000000000e+02  1.62000000000000e+02   1.36406241639698e+00
+  1.74000000000000e+02  1.68000000000000e+02   1.36327273298931e+00
+  1.74000000000000e+02  1.74000000000000e+02   1.36301243491309e+00
+  1.74000000000000e+02  1.80000000000000e+02   1.36301243491309e+00
+
+  1.80000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
+  1.80000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
+  1.80000000000000e+02  1.20000000000000e+01   1.71919021671900e+00
+  1.80000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
+  1.80000000000000e+02  2.40000000000000e+01   1.69950571095206e+00
+  1.80000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
+  1.80000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
+  1.80000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
+  1.80000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
+  1.80000000000000e+02  6.00000000000000e+01   1.55835892433700e+00
+  1.80000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
+  1.80000000000000e+02  7.20000000000000e+01   1.50723324799855e+00
+  1.80000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
+  1.80000000000000e+02  8.40000000000000e+01   1.46423443770687e+00
+  1.80000000000000e+02  9.00000000000000e+01   1.44637305395208e+00
+  1.80000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
+  1.80000000000000e+02  1.02000000000000e+02   1.41768350059902e+00
+  1.80000000000000e+02  1.08000000000000e+02   1.40649462304498e+00
+  1.80000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
+  1.80000000000000e+02  1.20000000000000e+02   1.38930842813266e+00
+  1.80000000000000e+02  1.26000000000000e+02   1.38287081273079e+00
+  1.80000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
+  1.80000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
+  1.80000000000000e+02  1.50000000000000e+02   1.36735862924182e+00
+  1.80000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
+  1.80000000000000e+02  1.62000000000000e+02   1.36406241639698e+00
+  1.80000000000000e+02  1.68000000000000e+02   1.36327273298931e+00
+  1.80000000000000e+02  1.74000000000000e+02   1.36301243491309e+00
+  1.80000000000000e+02  1.80000000000000e+02   1.36301243491309e+00
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/namd-version.txt b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/namd-version.txt
new file mode 100644
index 000000000..281dd1ac9
--- /dev/null
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
+colvars: Initializing the collective variables module, version 2025-12-05.
+colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/test.in b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/test.in
new file mode 100644
index 000000000..31fedcb4f
--- /dev/null
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/test.in
@@ -0,0 +1,63 @@
+colvarsTrajFrequency    1
+
+indexFile ../Common/da.ndx
+
+
+colvar {
+    name angle
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+
+    angle {
+        group1 {
+            indexGroup Protein_C-alpha_1
+        }
+        group2 {
+            indexGroup Protein_C-alpha_2
+        }
+        group3 {
+            indexGroup Protein_C-alpha_3
+        }
+    }
+} 
+
+
+colvar {
+    name dihedral
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+
+    dihedral {
+        group1 {
+            indexGroup Protein_C-alpha_4
+        }
+        group2 {
+            indexGroup Protein_C-alpha_5
+        }
+        group3 {
+            indexGroup Protein_C-alpha_6
+        }
+        group4 {
+            indexGroup Protein_C-alpha_7
+        }
+    }
+} 
+
+
+abf {
+    colvars angle dihedral
+    fullSamples 1
+    outputFreq 5
+    historyFreq 5
+    smoothing 0.5
+}
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/test.namd b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/test.namd
new file mode 100644
index 000000000..d4d22296f
--- /dev/null
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/test.namd
@@ -0,0 +1,93 @@
+# FILENAMES
+set outName             [file rootname [file tail [info script]]]
+#set inFileNum           [expr [scan [string range $outName end-1 end] "%d"] - 1]
+#set inName              [format "%s%02u" [string range $outName 0 end-2] $inFileNum]
+
+# FILES
+
+#outputname              test01
+#DCDfile                 test01.dcd
+
+# MD SETUP
+timestep          0.5
+numSteps		  10
+
+# Interactive molecular dynamics
+#IMDon               on
+#IMDport             3000
+#IMDfreq             20
+#IMDwait             on
+
+colvars			  on
+colvarsConfig	  test.in
+#colvarsInput  $inName.colvars.state
+#colvarsInput  test.colvars.state
+
+#tclForces on
+#tclForcesScript {
+#  addatom 12
+#  proc calcforces {} {
+#    addforce 12 { 10 0 0 }
+#  }
+#}
+
+# INPUT
+structure               ../Common/da.psf 
+#parameters              missing.par
+parameters              ../Common/par_all22_prot.inp
+paraTypeCharmm          on
+coordinates             ../Common/da.min.pdb
+
+temperature 250
+#bincoordinates       $inName.coor
+#binvelocities        $inName.vel
+
+# OUTPUT
+
+outputname              ${outName}
+outputenergies          100
+outputtiming            2000
+binaryoutput            no
+# binaryrestart           yes
+
+#XSTFreq                 1000
+
+# DCD TRAJECTORY
+
+DCDfile                 ${outName}.dcd
+DCDfreq                 2000
+
+seed		87654321
+
+# CONSTANT-T
+langevin                on
+langevinTemp		    300.0
+langevinDamping         10.0
+langevinHydrogen	    on
+
+# SPACE PARTITIONING
+splitpatch              hydrogen
+hgroupcutoff            2.8
+stepspercycle           20
+margin                  1.0
+
+# CUT-OFFS
+switching               on
+switchdist              9.0
+cutoff                  11.0
+pairlistdist            12.0
+
+# RESPA 
+fullElectFrequency      1
+nonbondedFreq           1
+
+# 1-4 NON-BONDED
+exclude                 scaled1-4
+1-4scaling              1.0
+
+# COM
+commotion               no
+
+# SHAKE
+rigidBonds              none
+
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
new file mode 100644
index 000000000..c5235d067
--- /dev/null
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
@@ -0,0 +1,321 @@
+colvars: ----------------------------------------------------------------------
+colvars: Please cite Fiorin et al, Mol Phys 2013:
+colvars:   https://doi.org/10.1080/00268976.2013.813594
+colvars: as well as all other papers listed below for individual features used.
+colvars: Summary of compile-time features available in this build:
+colvars:   - C++ language version: 201703
+colvars:   - Multiple replicas: enabled (replica number 1 of 1)
+colvars:   - Lepton custom functions: available
+colvars:   - Tcl interpreter: available
+colvars: Redefining the Tcl "cv" command to the new script interface.
+colvars: ----------------------------------------------------------------------
+colvars: Reading new configuration from file "test.in":
+colvars: # units = "" [default]
+colvars: # indexFile = "../Common/da.ndx"
+colvars: The following index groups are currently defined:
+colvars:   Protein (104 atoms)
+colvars:   Protein_noH (51 atoms)
+colvars:   Protein_Backbone (40 atoms)
+colvars:   Protein_C-alpha (10 atoms)
+colvars:   RMSD_atoms (10 atoms)
+colvars:   Protein_C-alpha_1_2 (2 atoms)
+colvars:   Protein_C-alpha_9_10 (2 atoms)
+colvars:   Protein_C-alpha_1 (1 atoms)
+colvars:   group1 (4 atoms)
+colvars:   Protein_C-alpha_2 (1 atoms)
+colvars:   group2 (4 atoms)
+colvars:   Protein_C-alpha_3 (1 atoms)
+colvars:   group3 (4 atoms)
+colvars:   Protein_C-alpha_4 (1 atoms)
+colvars:   group4 (4 atoms)
+colvars:   Protein_C-alpha_5 (1 atoms)
+colvars:   group5 (4 atoms)
+colvars:   Protein_C-alpha_6 (1 atoms)
+colvars:   group6 (4 atoms)
+colvars:   Protein_C-alpha_7 (1 atoms)
+colvars:   group7 (4 atoms)
+colvars:   Protein_C-alpha_8 (1 atoms)
+colvars:   group8 (4 atoms)
+colvars:   Protein_C-alpha_9 (1 atoms)
+colvars:   group9 (4 atoms)
+colvars:   Protein_C-alpha_10 (1 atoms)
+colvars:   group10 (4 atoms)
+colvars:   heavy_atoms (51 atoms)
+colvars:   prot_N (10 atoms)
+colvars:   prot_CA (10 atoms)
+colvars:   prot_C (10 atoms)
+colvars:   prot_O (10 atoms)
+colvars: # smp = "" [default]
+colvars: SMP parallelism is not set.
+colvars: Available SMP parallelism modes of this proxy are:
+colvars:    - cvcs
+colvars:    - inner_loop
+colvars:    - none
+colvars: Set SMP parallelism to the preferred (default) mode to the proxy.
+colvars: SMP parallelism will be applied to Colvars components.
+colvars:   - SMP parallelism: enabled (num. threads = 4)
+colvars: # colvarsTrajFrequency = 1
+colvars: # colvarsRestartFrequency = 0 [default]
+colvars: # scriptedColvarForces = off [default]
+colvars: # scriptingAfterBiases = off [default]
+colvars: # sourceTclFile = "" [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "angle"
+colvars:     Initializing a new "angle" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 0 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_1"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = -0.1.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_2"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_3"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = on [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = on
+colvars:   Enabling the extended Lagrangian term for colvar "angle".
+colvars:   # extendedTemp = 500
+colvars:   # extendedFluctuation = 0.1
+colvars:   Computed extended system force constant: 99.3595 [E]/U^2
+colvars:   # extendedTimeConstant = 200
+colvars:   Computed fictitious mass: 100672 [E]/(U/fs)^2   (U: colvar unit)
+colvars:   # outputEnergy = off [default]
+colvars:   # extendedLangevinDamping = 0
+colvars:   # reflectingLowerBoundary = off [default]
+colvars:   # reflectingUpperBoundary = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new collective variable.
+colvars:   # name = "dihedral"
+colvars:     Initializing a new "dihedral" component.
+colvars:     # name = "" [default]
+colvars:     # componentCoeff = 1 [default]
+colvars:     # componentExp = 1 [default]
+colvars:     # period = 360 [default]
+colvars:     # wrapAround = 0 [default]
+colvars:     # forceNoPBC = off [default]
+colvars:     # scalable = on [default]
+colvars:       Initializing atom group "group1".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_4"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group1".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group1" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group2".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_5"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group2".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group2" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group3".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_6"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group3".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group3" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:       Initializing atom group "group4".
+colvars:       # name = "" [default]
+colvars:       # centerToOrigin = off [default]
+colvars:       # centerToReference = off [default]
+colvars:       # rotateToReference = off [default]
+colvars:       # atomsOfGroup = "" [default]
+colvars:       # indexGroup = "Protein_C-alpha_7"
+colvars:       # psfSegID =  [default]
+colvars:       # atomsFile = "" [default]
+colvars:       # dummyAtom = ( 0 , 0 , 0 ) [default]
+colvars:       # enableFitGradients = on [default]
+colvars:       Enabling scalable calculation for group "group4".
+colvars:       # printAtomIDs = off [default]
+colvars:       Atom group "group4" defined with 1 atoms requested: total mass = 12.011, total charge = 0.07.
+colvars:     # oneSiteSystemForce = off [default]
+colvars:     # oneSiteTotalForce = off [default]
+colvars:   All components initialized.
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # width = 6
+colvars:   # lowerBoundary = 0
+colvars:   # upperBoundary = 180
+colvars:   # hardLowerBoundary = off [default]
+colvars:   # hardUpperBoundary = on [default]
+colvars:   # expandBoundaries = off [default]
+colvars:   # extendedLagrangian = off [default]
+colvars:   # outputValue = on [default]
+colvars:   # outputVelocity = off [default]
+colvars:   # outputTotalForce = on
+colvars:   # outputAppliedForce = on
+colvars:   # subtractAppliedForce = off [default]
+colvars:   # runAve = off [default]
+colvars:   # corrFunc = off [default]
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables initialized, 2 in total.
+colvars: ----------------------------------------------------------------------
+colvars:   Initializing a new "abf" instance.
+colvars:   # name = "abf1" [default]
+colvars:   # colvars = { angle, dihedral }
+colvars:   # stepZeroData = off [default]
+colvars:   # timeStepFactor = 1 [default]
+colvars:   # outputEnergy = off [default]
+colvars:   # outputFreq = 5
+colvars:   # applyBias = on [default]
+colvars:   # hideJacobian = off [default]
+colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # fullSamples = 1
+colvars:   # minSamples = 0.5 [default]
+colvars:   # inputPrefix =  [default]
+colvars:   # historyFreq = 5
+colvars:   # shared = off [default]
+colvars:   # updateBias = on [default]
+colvars:   # maxForce =  [default]
+colvars:   # smoothing = 2
+colvars:   Kernel version of abf is in use
+colvars:   # CZARestimator = on [default]
+colvars:   # integrate = on [default]
+colvars:   # UIestimator = off [default]
+colvars:   Finished ABF setup.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables biases initialized, 1 in total.
+colvars: ----------------------------------------------------------------------
+colvars: Collective variables module (re)initialized.
+colvars: ----------------------------------------------------------------------
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: 
+colvars: SUMMARY OF COLVARS FEATURES USED SO FAR AND THEIR CITATIONS:
+colvars: 
+colvars: - Colvars module:
+colvars: - Colvars-NAMD interface:
+colvars: - Optimal rotation via flexible fitting:
+colvars: - angle colvar component:
+colvars: - dihedral colvar component:
+colvars:   Fiorin2013 https://doi.org/10.1080/00268976.2013.813594
+colvars: 
+colvars: - ABF colvar bias implementation:
+colvars:   Henin2010 https://doi.org/10.1021/ct9004432
+colvars: 
+colvars: - Poisson integration of 2D/3D free energy surfaces:
+colvars:   Henin2021 https://doi.org/10.1021/acs.jctc.1c00593
+colvars: 
+colvars: - CZAR eABF estimator:
+colvars: - eABF implementation:
+colvars:   Lesage2017 https://doi.org/10.1021/acs.jpcb.6b10055
+colvars: 
+colvars: - NAMD engine:
+colvars: - Scalable center-of-mass computation (NAMD):
+colvars:   Phillips2020 https://doi.org/10.1063/5.0014475
+colvars: 
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: The final output state file will be "test.colvars.state".
+colvars: Updating NAMD interface:
+colvars: updating atomic data (0 atoms).
+colvars: updating group data (7 scalable groups, 7 atoms in total).
+colvars: updating grid object data (0 grid objects in total).
+colvars: updating target temperature (T = 300 K).
+colvars: Current simulation parameters: initial step = 0, integration timestep = 0.5
+colvars: Updating atomic parameters (masses, charges, etc).
+colvars: Re-initialized atom group for variable "angle":0/0. 1 atoms: total mass = 12.011, total charge = -0.1.
+colvars: Re-initialized atom group for variable "angle":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "angle":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars:   Initializing extended coordinate to colvar value.
+colvars:   Integrated in 108 steps, error: 9.94895e-07
+colvars:   Integrated in 99 steps, error: 9.71156e-07
+colvars:   Integrated in 1 steps, error: 6.89147e-07
+colvars:   Integrated in 1 steps, error: 7.42403e-07
+colvars:   Integrated in 96 steps, error: 9.18277e-07
+colvars:   Integrated in 99 steps, error: 8.40897e-07
+colvars:   Integrated in 1 steps, error: 6.75436e-07
+colvars:   Integrated in 1 steps, error: 5.78514e-07
+colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
new file mode 100644
index 000000000..6a8faae33
--- /dev/null
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
@@ -0,0 +1,708 @@
+configuration {
+  step           10
+  dt 5.000000e-01
+}
+
+colvar {
+  name angle
+  x       96.898909457323
+  extended_x       96.849888848581
+  extended_v   1.6638960416184e-05
+}
+
+colvar {
+  name dihedral
+  x        47.65252062078
+}
+
+abf {
+  configuration {
+    step 10
+    name abf1
+  }
+
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+}
+
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
new file mode 100644
index 000000000..cc5da5b18
--- /dev/null
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
@@ -0,0 +1,12 @@
+# step         angle                 r_angle               ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
+           0    9.68498695196423e+01  9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
+           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  2.10507660093295e-02 
+           2    9.68757080849052e+01  9.68498715581250e+01  2.15749320448638e+00 -4.09612469958285e-01   4.83727332823134e+01  1.07669729161809e-01 -3.18894946577746e-02 
+           3    9.68756317762085e+01  9.68498789543223e+01  1.39414398342801e+00 -1.16464481041080e+00   4.82565526671897e+01  1.87605210443468e-01 -9.75434679021255e-02 
+           4    9.68568909350827e+01  9.68498898126049e+01 -8.30429156831416e-01 -1.52605753572220e+00   4.81500680770300e+01  2.88816350679804e-01 -1.72415149489145e-01 
+           5    9.68299132075988e+01  9.68498986086783e+01 -3.34083930947908e+00 -1.35509885164529e+00   4.80498094719051e+01  4.14545119281037e-01 -2.57756671399583e-01 
+           6    9.68210575696120e+01  9.68498991084273e+01 -3.27731221350391e+00 -4.11629895508185e-01   4.79480856494602e+01  5.65887074011927e-01 -3.21579672005444e-02 
+           7    9.68405309243072e+01  9.68498914696090e+01 -1.60576946150879e-01  7.69482622796514e-01   4.78544713398340e+01  1.06755206852066e+00 -4.16893698778510e-01 
+           8    9.68625208274543e+01  9.68498834320292e+01  2.06766810874102e+00  8.12022186130806e-01   4.77767807708833e+01  9.39111006517998e-01 -6.65680172162838e-01 
+           9    9.68915489939709e+01  9.68498805291008e+01  4.51914148841940e+00  3.78981569742581e-01   4.77061935509448e+01  9.23039892978487e-01 -8.58996383075288e-01 
+          10    9.68989094573233e+01  9.68498888485810e+01  4.46708031875113e+00 -4.03585306609480e-01   4.76525206207795e+01  9.58550168627067e-01 -1.02498578907452e+00 
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
new file mode 100644
index 000000000..8e78800a5
--- /dev/null
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
@@ -0,0 +1,933 @@
+# 2
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+#  0.00000000000000e+00  6.00000000000000e+00         30  0
+
+  3.00000000000000e+00  3.00000000000000e+00   0.00000000000000e+00
+  3.00000000000000e+00  9.00000000000000e+00   0.00000000000000e+00
+  3.00000000000000e+00  1.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  2.10000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  2.70000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  3.30000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  3.90000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  4.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  5.10000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  5.70000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  6.30000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  6.90000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  7.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  8.10000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  8.70000000000000e+01   0.00000000000000e+00
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+  3.00000000000000e+00  1.65000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.71000000000000e+02   0.00000000000000e+00
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+  9.00000000000000e+00  3.00000000000000e+00   0.00000000000000e+00
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+
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diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
new file mode 100644
index 000000000..3514fcafe
--- /dev/null
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
@@ -0,0 +1,933 @@
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diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
new file mode 100644
index 000000000..5ac8b1cf4
--- /dev/null
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
@@ -0,0 +1,995 @@
+# 2
+# -3.00000000000000e+00  6.00000000000000e+00         31  0
+# -3.00000000000000e+00  6.00000000000000e+00         31  0
+
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+  1.56000000000000e+02  6.00000000000000e+00   5.27157136571006e-01
+  1.56000000000000e+02  1.20000000000000e+01   5.11590698153633e-01
+  1.56000000000000e+02  1.80000000000000e+01   4.76381723884543e-01
+  1.56000000000000e+02  2.40000000000000e+01   4.30710737104828e-01
+  1.56000000000000e+02  3.00000000000000e+01   3.80427319217358e-01
+  1.56000000000000e+02  3.60000000000000e+01   3.29589025620482e-01
+  1.56000000000000e+02  4.20000000000000e+01   2.81574008387423e-01
+  1.56000000000000e+02  4.80000000000000e+01   2.39653553561990e-01
+  1.56000000000000e+02  5.40000000000000e+01   2.07219941839927e-01
+  1.56000000000000e+02  6.00000000000000e+01   1.87908153347152e-01
+  1.56000000000000e+02  6.60000000000000e+01   1.85929138000869e-01
+  1.56000000000000e+02  7.20000000000000e+01   2.06799010854159e-01
+  1.56000000000000e+02  7.80000000000000e+01   2.58192847880860e-01
+  1.56000000000000e+02  8.40000000000000e+01   3.49159539695982e-01
+  1.56000000000000e+02  9.00000000000000e+01   4.81368392676327e-01
+  1.56000000000000e+02  9.60000000000000e+01   6.21851644781536e-01
+  1.56000000000000e+02  1.02000000000000e+02   7.30517407564832e-01
+  1.56000000000000e+02  1.08000000000000e+02   8.05343757362820e-01
+  1.56000000000000e+02  1.14000000000000e+02   8.54122950027374e-01
+  1.56000000000000e+02  1.20000000000000e+02   8.84100055496930e-01
+  1.56000000000000e+02  1.26000000000000e+02   9.00356914398834e-01
+  1.56000000000000e+02  1.32000000000000e+02   9.06309099299023e-01
+  1.56000000000000e+02  1.38000000000000e+02   9.04374993581886e-01
+  1.56000000000000e+02  1.44000000000000e+02   8.96465273158945e-01
+  1.56000000000000e+02  1.50000000000000e+02   8.84336836240607e-01
+  1.56000000000000e+02  1.56000000000000e+02   8.69888590948818e-01
+  1.56000000000000e+02  1.62000000000000e+02   8.55458790626617e-01
+  1.56000000000000e+02  1.68000000000000e+02   8.44082843444060e-01
+  1.56000000000000e+02  1.74000000000000e+02   8.39393566399149e-01
+  1.56000000000000e+02  1.80000000000000e+02   8.39393566399149e-01
+
+  1.62000000000000e+02  0.00000000000000e+00   4.87014395980978e-01
+  1.62000000000000e+02  6.00000000000000e+00   4.87014395980978e-01
+  1.62000000000000e+02  1.20000000000000e+01   4.77464867171992e-01
+  1.62000000000000e+02  1.80000000000000e+01   4.52508949386949e-01
+  1.62000000000000e+02  2.40000000000000e+01   4.17434871062078e-01
+  1.62000000000000e+02  3.00000000000000e+01   3.77044663545217e-01
+  1.62000000000000e+02  3.60000000000000e+01   3.35444693926359e-01
+  1.62000000000000e+02  4.20000000000000e+01   2.96310315557651e-01
+  1.62000000000000e+02  4.80000000000000e+01   2.63149339287544e-01
+  1.62000000000000e+02  5.40000000000000e+01   2.39461834600096e-01
+  1.62000000000000e+02  6.00000000000000e+01   2.28843336987708e-01
+  1.62000000000000e+02  6.60000000000000e+01   2.35082412063118e-01
+  1.62000000000000e+02  7.20000000000000e+01   2.62197534613524e-01
+  1.62000000000000e+02  7.80000000000000e+01   3.14033842076618e-01
+  1.62000000000000e+02  8.40000000000000e+01   3.92475134545517e-01
+  1.62000000000000e+02  9.00000000000000e+01   4.92905739644382e-01
+  1.62000000000000e+02  9.60000000000000e+01   5.98608865486057e-01
+  1.62000000000000e+02  1.02000000000000e+02   6.90875032237216e-01
+  1.62000000000000e+02  1.08000000000000e+02   7.63010970093855e-01
+  1.62000000000000e+02  1.14000000000000e+02   8.15533348339716e-01
+  1.62000000000000e+02  1.20000000000000e+02   8.51369395329129e-01
+  1.62000000000000e+02  1.26000000000000e+02   8.73702898531477e-01
+  1.62000000000000e+02  1.32000000000000e+02   8.85344526981218e-01
+  1.62000000000000e+02  1.38000000000000e+02   8.88681223436311e-01
+  1.62000000000000e+02  1.44000000000000e+02   8.85812378581338e-01
+  1.62000000000000e+02  1.50000000000000e+02   8.78714479376725e-01
+  1.62000000000000e+02  1.56000000000000e+02   8.69401652793840e-01
+  1.62000000000000e+02  1.62000000000000e+02   8.60037910321964e-01
+  1.62000000000000e+02  1.68000000000000e+02   8.52926375867106e-01
+  1.62000000000000e+02  1.74000000000000e+02   8.50193429921926e-01
+  1.62000000000000e+02  1.80000000000000e+02   8.50193429921926e-01
+
+  1.68000000000000e+02  0.00000000000000e+00   4.65970698400454e-01
+  1.68000000000000e+02  6.00000000000000e+00   4.65970698400454e-01
+  1.68000000000000e+02  1.20000000000000e+01   4.58744244168415e-01
+  1.68000000000000e+02  1.80000000000000e+01   4.38753437889989e-01
+  1.68000000000000e+02  2.40000000000000e+01   4.09475909550057e-01
+  1.68000000000000e+02  3.00000000000000e+01   3.74872209317406e-01
+  1.68000000000000e+02  3.60000000000000e+01   3.38834171575272e-01
+  1.68000000000000e+02  4.20000000000000e+01   3.05074230951266e-01
+  1.68000000000000e+02  4.80000000000000e+01   2.77171440695270e-01
+  1.68000000000000e+02  5.40000000000000e+01   2.58635346780530e-01
+  1.68000000000000e+02  6.00000000000000e+01   2.52921465850868e-01
+  1.68000000000000e+02  6.60000000000000e+01   2.63359480714616e-01
+  1.68000000000000e+02  7.20000000000000e+01   2.92874945846588e-01
+  1.68000000000000e+02  7.80000000000000e+01   3.43271317582509e-01
+  1.68000000000000e+02  8.40000000000000e+01   4.13801204914790e-01
+  1.68000000000000e+02  9.00000000000000e+01   4.99170817944560e-01
+  1.68000000000000e+02  9.60000000000000e+01   5.88802496165773e-01
+  1.68000000000000e+02  1.02000000000000e+02   6.71364183336102e-01
+  1.68000000000000e+02  1.08000000000000e+02   7.40290784115608e-01
+  1.68000000000000e+02  1.14000000000000e+02   7.93631252989030e-01
+  1.68000000000000e+02  1.20000000000000e+02   8.32140475165776e-01
+  1.68000000000000e+02  1.26000000000000e+02   8.57742107858414e-01
+  1.68000000000000e+02  1.32000000000000e+02   8.72684155505393e-01
+  1.68000000000000e+02  1.38000000000000e+02   8.79193534936832e-01
+  1.68000000000000e+02  1.44000000000000e+02   8.79387902939392e-01
+  1.68000000000000e+02  1.50000000000000e+02   8.75307191274111e-01
+  1.68000000000000e+02  1.56000000000000e+02   8.68965636089744e-01
+  1.68000000000000e+02  1.62000000000000e+02   8.62365440238918e-01
+  1.68000000000000e+02  1.68000000000000e+02   8.57391376762791e-01
+  1.68000000000000e+02  1.74000000000000e+02   8.55528020762812e-01
+  1.68000000000000e+02  1.80000000000000e+02   8.55528020762812e-01
+
+  1.74000000000000e+02  0.00000000000000e+00   4.59379155388348e-01
+  1.74000000000000e+02  6.00000000000000e+00   4.59379155388348e-01
+  1.74000000000000e+02  1.20000000000000e+01   4.52787981851145e-01
+  1.74000000000000e+02  1.80000000000000e+01   4.34284365610075e-01
+  1.74000000000000e+02  2.40000000000000e+01   4.06842707220132e-01
+  1.74000000000000e+02  3.00000000000000e+01   3.74133581260114e-01
+  1.74000000000000e+02  3.60000000000000e+01   3.39945762388819e-01
+  1.74000000000000e+02  4.20000000000000e+01   3.07980251629459e-01
+  1.74000000000000e+02  4.80000000000000e+01   2.81827417463017e-01
+  1.74000000000000e+02  5.40000000000000e+01   2.64986410258555e-01
+  1.74000000000000e+02  6.00000000000000e+01   2.60847146544041e-01
+  1.74000000000000e+02  6.60000000000000e+01   2.72559257085923e-01
+  1.74000000000000e+02  7.20000000000000e+01   3.02670984147717e-01
+  1.74000000000000e+02  7.80000000000000e+01   3.52375438595299e-01
+  1.74000000000000e+02  8.40000000000000e+01   4.20287863411659e-01
+  1.74000000000000e+02  9.00000000000000e+01   5.01173845573074e-01
+  1.74000000000000e+02  9.60000000000000e+01   5.86066524132772e-01
+  1.74000000000000e+02  1.02000000000000e+02   6.65487951065380e-01
+  1.74000000000000e+02  1.08000000000000e+02   7.33157429770195e-01
+  1.74000000000000e+02  1.14000000000000e+02   7.86559846988681e-01
+  1.74000000000000e+02  1.20000000000000e+02   8.25820201202863e-01
+  1.74000000000000e+02  1.26000000000000e+02   8.52440255496262e-01
+  1.74000000000000e+02  1.32000000000000e+02   8.68457297676681e-01
+  1.74000000000000e+02  1.38000000000000e+02   8.76020774846697e-01
+  1.74000000000000e+02  1.44000000000000e+02   8.77239299241889e-01
+  1.74000000000000e+02  1.50000000000000e+02   8.74160622987663e-01
+  1.74000000000000e+02  1.56000000000000e+02   8.68789553885104e-01
+  1.74000000000000e+02  1.62000000000000e+02   8.63066510407286e-01
+  1.74000000000000e+02  1.68000000000000e+02   8.58746346255856e-01
+  1.74000000000000e+02  1.74000000000000e+02   8.57136426036270e-01
+  1.74000000000000e+02  1.80000000000000e+02   8.57136426036270e-01
+
+  1.80000000000000e+02  0.00000000000000e+00   4.59379155388348e-01
+  1.80000000000000e+02  6.00000000000000e+00   4.59379155388348e-01
+  1.80000000000000e+02  1.20000000000000e+01   4.52787981851145e-01
+  1.80000000000000e+02  1.80000000000000e+01   4.34284365610075e-01
+  1.80000000000000e+02  2.40000000000000e+01   4.06842707220132e-01
+  1.80000000000000e+02  3.00000000000000e+01   3.74133581260114e-01
+  1.80000000000000e+02  3.60000000000000e+01   3.39945762388819e-01
+  1.80000000000000e+02  4.20000000000000e+01   3.07980251629459e-01
+  1.80000000000000e+02  4.80000000000000e+01   2.81827417463017e-01
+  1.80000000000000e+02  5.40000000000000e+01   2.64986410258555e-01
+  1.80000000000000e+02  6.00000000000000e+01   2.60847146544041e-01
+  1.80000000000000e+02  6.60000000000000e+01   2.72559257085923e-01
+  1.80000000000000e+02  7.20000000000000e+01   3.02670984147717e-01
+  1.80000000000000e+02  7.80000000000000e+01   3.52375438595299e-01
+  1.80000000000000e+02  8.40000000000000e+01   4.20287863411659e-01
+  1.80000000000000e+02  9.00000000000000e+01   5.01173845573074e-01
+  1.80000000000000e+02  9.60000000000000e+01   5.86066524132772e-01
+  1.80000000000000e+02  1.02000000000000e+02   6.65487951065380e-01
+  1.80000000000000e+02  1.08000000000000e+02   7.33157429770195e-01
+  1.80000000000000e+02  1.14000000000000e+02   7.86559846988681e-01
+  1.80000000000000e+02  1.20000000000000e+02   8.25820201202863e-01
+  1.80000000000000e+02  1.26000000000000e+02   8.52440255496262e-01
+  1.80000000000000e+02  1.32000000000000e+02   8.68457297676681e-01
+  1.80000000000000e+02  1.38000000000000e+02   8.76020774846697e-01
+  1.80000000000000e+02  1.44000000000000e+02   8.77239299241889e-01
+  1.80000000000000e+02  1.50000000000000e+02   8.74160622987663e-01
+  1.80000000000000e+02  1.56000000000000e+02   8.68789553885104e-01
+  1.80000000000000e+02  1.62000000000000e+02   8.63066510407286e-01
+  1.80000000000000e+02  1.68000000000000e+02   8.58746346255856e-01
+  1.80000000000000e+02  1.74000000000000e+02   8.57136426036270e-01
+  1.80000000000000e+02  1.80000000000000e+02   8.57136426036270e-01
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/namd-version.txt b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/namd-version.txt
new file mode 100644
index 000000000..281dd1ac9
--- /dev/null
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/namd-version.txt
@@ -0,0 +1,3 @@
+Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
+colvars: Initializing the collective variables module, version 2025-12-05.
+colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in
new file mode 100644
index 000000000..e62225392
--- /dev/null
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in
@@ -0,0 +1,67 @@
+colvarsTrajFrequency    1
+
+indexFile ../Common/da.ndx
+
+
+colvar {
+    name angle
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+    extendedLagrangian      on
+    extendedFluctuation     0.1
+    extendedTimeConstant    200.0
+    extendedTemp            500.0
+    extendedLangevinDamping 0.0 # suppress random friction term
+    angle {
+        group1 {
+            indexGroup Protein_C-alpha_1
+        }
+        group2 {
+            indexGroup Protein_C-alpha_2
+        }
+        group3 {
+            indexGroup Protein_C-alpha_3
+        }
+    }
+} 
+
+
+colvar {
+    name dihedral
+
+    outputTotalForce on
+    outputAppliedForce on
+    width 6.0 
+
+    lowerBoundary    0.0
+    upperBoundary  180.0
+
+    dihedral {
+        group1 {
+            indexGroup Protein_C-alpha_4
+        }
+        group2 {
+            indexGroup Protein_C-alpha_5
+        }
+        group3 {
+            indexGroup Protein_C-alpha_6
+        }
+        group4 {
+            indexGroup Protein_C-alpha_7
+        }
+    }
+} 
+
+
+abf {
+    colvars angle dihedral
+    fullSamples 1
+    outputFreq 5
+    historyFreq 5
+    smoothing 2.0
+}
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.namd b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.namd
new file mode 100644
index 000000000..d4d22296f
--- /dev/null
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.namd
@@ -0,0 +1,93 @@
+# FILENAMES
+set outName             [file rootname [file tail [info script]]]
+#set inFileNum           [expr [scan [string range $outName end-1 end] "%d"] - 1]
+#set inName              [format "%s%02u" [string range $outName 0 end-2] $inFileNum]
+
+# FILES
+
+#outputname              test01
+#DCDfile                 test01.dcd
+
+# MD SETUP
+timestep          0.5
+numSteps		  10
+
+# Interactive molecular dynamics
+#IMDon               on
+#IMDport             3000
+#IMDfreq             20
+#IMDwait             on
+
+colvars			  on
+colvarsConfig	  test.in
+#colvarsInput  $inName.colvars.state
+#colvarsInput  test.colvars.state
+
+#tclForces on
+#tclForcesScript {
+#  addatom 12
+#  proc calcforces {} {
+#    addforce 12 { 10 0 0 }
+#  }
+#}
+
+# INPUT
+structure               ../Common/da.psf 
+#parameters              missing.par
+parameters              ../Common/par_all22_prot.inp
+paraTypeCharmm          on
+coordinates             ../Common/da.min.pdb
+
+temperature 250
+#bincoordinates       $inName.coor
+#binvelocities        $inName.vel
+
+# OUTPUT
+
+outputname              ${outName}
+outputenergies          100
+outputtiming            2000
+binaryoutput            no
+# binaryrestart           yes
+
+#XSTFreq                 1000
+
+# DCD TRAJECTORY
+
+DCDfile                 ${outName}.dcd
+DCDfreq                 2000
+
+seed		87654321
+
+# CONSTANT-T
+langevin                on
+langevinTemp		    300.0
+langevinDamping         10.0
+langevinHydrogen	    on
+
+# SPACE PARTITIONING
+splitpatch              hydrogen
+hgroupcutoff            2.8
+stepspercycle           20
+margin                  1.0
+
+# CUT-OFFS
+switching               on
+switchdist              9.0
+cutoff                  11.0
+pairlistdist            12.0
+
+# RESPA 
+fullElectFrequency      1
+nonbondedFreq           1
+
+# 1-4 NON-BONDED
+exclude                 scaled1-4
+1-4scaling              1.0
+
+# COM
+commotion               no
+
+# SHAKE
+rigidBonds              none
+

From f433d2983263dcfeb8bb6ba272b441a88d133308 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 01:06:08 +0100
Subject: [PATCH 109/160] add helper function to loop properly on the kernel
 support

---
 src/colvargrid.h     | 50 ++++++++++++++++++++++++++++++++++++--------
 src/colvarmodule.cpp |  2 --
 2 files changed, 41 insertions(+), 11 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 80ec5ac39..38e0d64c6 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1599,6 +1599,37 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     }
     // cvm::log("we increase count to " + cvm::to_str(samples ? samples->value(ix) : weights->value(ix)));
     // cvm::log("force input : " + cvm::to_str(*forces) + " reweighted forces = " + cvm::to_str(std::vector<cvm::real>{data[address(ix)], data[address(ix) + 1]}));
+  }
+  bool index_ok_two_vec(std::vector<int> const &ix, std::vector<int> const ix_min, std::vector<int> const ix_max) const
+  {
+    for (size_t i = 0; i < nd; i++) {
+      if ( (ix[i] < ix_min[i]) || (ix[i] > ix_max[i]))
+        return false;
+    }
+    return true;
+  }
+  inline void incr_two_vec(std::vector<int> &ix, std::vector<int> const ix_min, std::vector<int> const ix_max) const
+  {
+    for (int i = ix.size()-1; i >= 0; i--) {
+
+      ix[i]++;
+
+      if (ix[i] > ix_max[i]) {
+
+        if (i > 0) {
+          ix[i] = ix_min[i];
+          continue;
+        } else {
+          // this is the last iteration, a non-valid index is being
+          // set for the outer index, which will be caught by
+          // index_ok()
+          // ix[0] = ix_min[0];
+          return;
+        }
+      } else {
+        return;
+      }
+    }
   }
     /// \brief Accumulate the gradient based on the force (i.e. sums the
   /// opposite of the force)
@@ -1608,16 +1639,17 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                         bool b_smoothed,
                         cvm::real smoothing = 2.0) {
 
-    cvm::real ixmin, ixmax;
-    std::vector<int> bin(nd, 0);
-    // We process points where exp(-d^2 / 2sigma^2) > 10^-3
-    // This implies distance < 3.72 * sigma
-    cvm::real inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
-    cvm::real const cutoff_factor = 3.72;
-    // TODO: make sure that this is not > min nx /2
-    cvm::real const cutoff = cutoff_factor * smoothing; // take like floor()
+
 
     if (b_smoothed && weights->value(bin_value) < full_samples) {
+      cvm::real ixmin, ixmax;
+      std::vector<int> bin(nd, 0);
+      // We process points where exp(-d^2 / 2sigma^2) > 10^-3
+      // This implies distance < 3.72 * sigma
+      cvm::real inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
+      cvm::real const cutoff_factor = 3.72;
+      // TODO: make sure that this is not > min nx /2
+      cvm::real const cutoff = cutoff_factor * smoothing; // take like floor()
       std::vector<int>ix_min(nd, 0);
       std::vector<int>ix_max(nd, 0);
       std::vector<int>periodic_offset(nd,0);
@@ -1637,7 +1669,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       cvm::real dist = 0;
       std::vector<bool>stop_vec(nd, false);
       // TODO: we can parallelize here i think
-      for (std::vector<int> ix = ix_min; ix <= ix_max; incr(ix)) {
+      for (std::vector<int> ix = ix_min; index_ok_two_vec(ix, ix_min, ix_max); incr_two_vec(ix, ix_min, ix_max)) {
         dist = 0;
         std::vector<int>ix_copy = std::vector<int>(ix);
         for (size_t dim = 0; dim < nd; dim++) {
diff --git a/src/colvarmodule.cpp b/src/colvarmodule.cpp
index 8c4669864..064a6722b 100644
--- a/src/colvarmodule.cpp
+++ b/src/colvarmodule.cpp
@@ -963,8 +963,6 @@ int colvarmodule::calc()
   if (restart_out_freq && (cvm::step_relative() > 0) &&
       ((cvm::step_absolute() % restart_out_freq) == 0)) {
 
-    cvm::log("do we go here ?");
-
     if (restart_out_name.size()) {
       // Write restart file, if different from main output
       error_code |= write_restart_file(restart_out_name);

From ede52a9b1d9a84b764f1d54c746de1f2ba92e20a Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 01:07:40 +0100
Subject: [PATCH 110/160] update tests

---
 .../AutoDiff/test.colvars.out                 |   10 +
 .../AutoDiff/test.colvars.traj                |    2 +-
 .../AutoDiff/test.pmf                         |  864 ++++----
 .../AutoDiff/test.colvars.out                 |   40 +-
 .../AutoDiff/test.colvars.state.stripped      |  364 ++--
 .../AutoDiff/test.colvars.traj                |   20 +-
 .../AutoDiff/test.count                       | 1800 +++++++--------
 .../AutoDiff/test.grad                        |  930 ++++----
 .../AutoDiff/test.pmf                         | 1922 ++++++++---------
 .../test.in                                   |    1 -
 10 files changed, 2991 insertions(+), 2962 deletions(-)

diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
index 174bad5ef..f2d20ff90 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
@@ -294,8 +294,18 @@ colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
 colvars:   Integrated in 101 steps, error: 7.52291e-07
 colvars:   Integrated in 1 steps, error: 4.93282e-07
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
 colvars:   Integrated in 101 steps, error: 7.84409e-07
 colvars:   Integrated in 1 steps, error: 5.4078e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
index 5b1ec5c5e..bc095fcb2 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
@@ -7,6 +7,6 @@
            5    9.69674902853217e+01 -1.44712759388153e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850750e-01 -2.51333050064952e-01 
            6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
            7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
-           8    9.70529963144370e+01 -4.61821781835122e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
+           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
            9    9.70984141114596e+01 -2.94041075882320e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945811e-01 -1.34985564457331e+00 
           10    9.71572414999404e+01 -5.65433882803053e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233637e-01 -1.47156688763172e+00 
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
index 7240df755..8a18cbfef 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
@@ -2,16 +2,16 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   1.48756738817071e+00
-  0.00000000000000e+00  6.00000000000000e+00   1.48756738817071e+00
-  0.00000000000000e+00  1.20000000000000e+01   1.48625660198101e+00
-  0.00000000000000e+00  1.80000000000000e+01   1.48238638544442e+00
+  0.00000000000000e+00  0.00000000000000e+00   1.48756738817072e+00
+  0.00000000000000e+00  6.00000000000000e+00   1.48756738817072e+00
+  0.00000000000000e+00  1.20000000000000e+01   1.48625660198102e+00
+  0.00000000000000e+00  1.80000000000000e+01   1.48238638544443e+00
   0.00000000000000e+00  2.40000000000000e+01   1.47613935170621e+00
-  0.00000000000000e+00  3.00000000000000e+01   1.46780934195543e+00
+  0.00000000000000e+00  3.00000000000000e+01   1.46780934195544e+00
   0.00000000000000e+00  3.60000000000000e+01   1.45778390835374e+00
-  0.00000000000000e+00  4.20000000000000e+01   1.44651844945301e+00
+  0.00000000000000e+00  4.20000000000000e+01   1.44651844945302e+00
   0.00000000000000e+00  4.80000000000000e+01   1.43450306600281e+00
-  0.00000000000000e+00  5.40000000000000e+01   1.42222462901096e+00
+  0.00000000000000e+00  5.40000000000000e+01   1.42222462901097e+00
   0.00000000000000e+00  6.00000000000000e+01   1.41013003019682e+00
   0.00000000000000e+00  6.60000000000000e+01   1.39859530890097e+00
   0.00000000000000e+00  7.20000000000000e+01   1.38790706963375e+00
@@ -19,31 +19,31 @@
   0.00000000000000e+00  8.40000000000000e+01   1.36974328768625e+00
   0.00000000000000e+00  9.00000000000000e+01   1.36239094823272e+00
   0.00000000000000e+00  9.60000000000000e+01   1.35616176670306e+00
-  0.00000000000000e+00  1.02000000000000e+02   1.35097607929883e+00
-  0.00000000000000e+00  1.08000000000000e+02   1.34672890245862e+00
-  0.00000000000000e+00  1.14000000000000e+02   1.34330315152884e+00
-  0.00000000000000e+00  1.20000000000000e+02   1.34057996306957e+00
+  0.00000000000000e+00  1.02000000000000e+02   1.35097607929884e+00
+  0.00000000000000e+00  1.08000000000000e+02   1.34672890245863e+00
+  0.00000000000000e+00  1.14000000000000e+02   1.34330315152885e+00
+  0.00000000000000e+00  1.20000000000000e+02   1.34057996306958e+00
   0.00000000000000e+00  1.26000000000000e+02   1.33844594546850e+00
-  0.00000000000000e+00  1.32000000000000e+02   1.33679744818987e+00
+  0.00000000000000e+00  1.32000000000000e+02   1.33679744818988e+00
   0.00000000000000e+00  1.38000000000000e+02   1.33554351666669e+00
-  0.00000000000000e+00  1.44000000000000e+02   1.33460682107227e+00
-  0.00000000000000e+00  1.50000000000000e+02   1.33392335528259e+00
+  0.00000000000000e+00  1.44000000000000e+02   1.33460682107228e+00
+  0.00000000000000e+00  1.50000000000000e+02   1.33392335528260e+00
   0.00000000000000e+00  1.56000000000000e+02   1.33344248852588e+00
-  0.00000000000000e+00  1.62000000000000e+02   1.33312566757465e+00
-  0.00000000000000e+00  1.68000000000000e+02   1.33294604512284e+00
+  0.00000000000000e+00  1.62000000000000e+02   1.33312566757466e+00
+  0.00000000000000e+00  1.68000000000000e+02   1.33294604512285e+00
   0.00000000000000e+00  1.74000000000000e+02   1.33288779146333e+00
   0.00000000000000e+00  1.80000000000000e+02   1.33288779146333e+00
 
-  6.00000000000000e+00  0.00000000000000e+00   1.48756738817071e+00
-  6.00000000000000e+00  6.00000000000000e+00   1.48756738817071e+00
-  6.00000000000000e+00  1.20000000000000e+01   1.48625660198101e+00
-  6.00000000000000e+00  1.80000000000000e+01   1.48238638544442e+00
+  6.00000000000000e+00  0.00000000000000e+00   1.48756738817072e+00
+  6.00000000000000e+00  6.00000000000000e+00   1.48756738817072e+00
+  6.00000000000000e+00  1.20000000000000e+01   1.48625660198102e+00
+  6.00000000000000e+00  1.80000000000000e+01   1.48238638544443e+00
   6.00000000000000e+00  2.40000000000000e+01   1.47613935170621e+00
-  6.00000000000000e+00  3.00000000000000e+01   1.46780934195543e+00
+  6.00000000000000e+00  3.00000000000000e+01   1.46780934195544e+00
   6.00000000000000e+00  3.60000000000000e+01   1.45778390835374e+00
-  6.00000000000000e+00  4.20000000000000e+01   1.44651844945301e+00
+  6.00000000000000e+00  4.20000000000000e+01   1.44651844945302e+00
   6.00000000000000e+00  4.80000000000000e+01   1.43450306600281e+00
-  6.00000000000000e+00  5.40000000000000e+01   1.42222462901096e+00
+  6.00000000000000e+00  5.40000000000000e+01   1.42222462901097e+00
   6.00000000000000e+00  6.00000000000000e+01   1.41013003019682e+00
   6.00000000000000e+00  6.60000000000000e+01   1.39859530890097e+00
   6.00000000000000e+00  7.20000000000000e+01   1.38790706963375e+00
@@ -51,57 +51,57 @@
   6.00000000000000e+00  8.40000000000000e+01   1.36974328768625e+00
   6.00000000000000e+00  9.00000000000000e+01   1.36239094823272e+00
   6.00000000000000e+00  9.60000000000000e+01   1.35616176670306e+00
-  6.00000000000000e+00  1.02000000000000e+02   1.35097607929883e+00
-  6.00000000000000e+00  1.08000000000000e+02   1.34672890245862e+00
-  6.00000000000000e+00  1.14000000000000e+02   1.34330315152884e+00
-  6.00000000000000e+00  1.20000000000000e+02   1.34057996306957e+00
+  6.00000000000000e+00  1.02000000000000e+02   1.35097607929884e+00
+  6.00000000000000e+00  1.08000000000000e+02   1.34672890245863e+00
+  6.00000000000000e+00  1.14000000000000e+02   1.34330315152885e+00
+  6.00000000000000e+00  1.20000000000000e+02   1.34057996306958e+00
   6.00000000000000e+00  1.26000000000000e+02   1.33844594546850e+00
-  6.00000000000000e+00  1.32000000000000e+02   1.33679744818987e+00
+  6.00000000000000e+00  1.32000000000000e+02   1.33679744818988e+00
   6.00000000000000e+00  1.38000000000000e+02   1.33554351666669e+00
-  6.00000000000000e+00  1.44000000000000e+02   1.33460682107227e+00
-  6.00000000000000e+00  1.50000000000000e+02   1.33392335528259e+00
+  6.00000000000000e+00  1.44000000000000e+02   1.33460682107228e+00
+  6.00000000000000e+00  1.50000000000000e+02   1.33392335528260e+00
   6.00000000000000e+00  1.56000000000000e+02   1.33344248852588e+00
-  6.00000000000000e+00  1.62000000000000e+02   1.33312566757465e+00
-  6.00000000000000e+00  1.68000000000000e+02   1.33294604512284e+00
+  6.00000000000000e+00  1.62000000000000e+02   1.33312566757466e+00
+  6.00000000000000e+00  1.68000000000000e+02   1.33294604512285e+00
   6.00000000000000e+00  1.74000000000000e+02   1.33288779146333e+00
   6.00000000000000e+00  1.80000000000000e+02   1.33288779146333e+00
 
-  1.20000000000000e+01  0.00000000000000e+00   1.48887786101404e+00
-  1.20000000000000e+01  6.00000000000000e+00   1.48887786101404e+00
+  1.20000000000000e+01  0.00000000000000e+00   1.48887786101405e+00
+  1.20000000000000e+01  6.00000000000000e+00   1.48887786101405e+00
   1.20000000000000e+01  1.20000000000000e+01   1.48753617126918e+00
-  1.20000000000000e+01  1.80000000000000e+01   1.48357479730928e+00
+  1.20000000000000e+01  1.80000000000000e+01   1.48357479730929e+00
   1.20000000000000e+01  2.40000000000000e+01   1.47718096572248e+00
   1.20000000000000e+01  3.00000000000000e+01   1.46865718067599e+00
-  1.20000000000000e+01  3.60000000000000e+01   1.45840388167595e+00
+  1.20000000000000e+01  3.60000000000000e+01   1.45840388167596e+00
   1.20000000000000e+01  4.20000000000000e+01   1.44689346075252e+00
-  1.20000000000000e+01  4.80000000000000e+01   1.43463461048405e+00
-  1.20000000000000e+01  5.40000000000000e+01   1.42213300337445e+00
-  1.20000000000000e+01  6.00000000000000e+01   1.40985025329531e+00
-  1.20000000000000e+01  6.60000000000000e+01   1.39817209707504e+00
+  1.20000000000000e+01  4.80000000000000e+01   1.43463461048406e+00
+  1.20000000000000e+01  5.40000000000000e+01   1.42213300337446e+00
+  1.20000000000000e+01  6.00000000000000e+01   1.40985025329532e+00
+  1.20000000000000e+01  6.60000000000000e+01   1.39817209707505e+00
   1.20000000000000e+01  7.20000000000000e+01   1.38738834321980e+00
   1.20000000000000e+01  7.80000000000000e+01   1.37768748431969e+00
   1.20000000000000e+01  8.40000000000000e+01   1.36916316081375e+00
-  1.20000000000000e+01  9.00000000000000e+01   1.36182952701323e+00
-  1.20000000000000e+01  9.60000000000000e+01   1.35564009043133e+00
-  1.20000000000000e+01  1.02000000000000e+02   1.35050701975779e+00
+  1.20000000000000e+01  9.00000000000000e+01   1.36182952701324e+00
+  1.20000000000000e+01  9.60000000000000e+01   1.35564009043134e+00
+  1.20000000000000e+01  1.02000000000000e+02   1.35050701975780e+00
   1.20000000000000e+01  1.08000000000000e+02   1.34631833951106e+00
   1.20000000000000e+01  1.14000000000000e+02   1.34295191372660e+00
-  1.20000000000000e+01  1.20000000000000e+02   1.34028522813667e+00
-  1.20000000000000e+01  1.26000000000000e+02   1.33820274487389e+00
+  1.20000000000000e+01  1.20000000000000e+02   1.34028522813668e+00
+  1.20000000000000e+01  1.26000000000000e+02   1.33820274487390e+00
   1.20000000000000e+01  1.32000000000000e+02   1.33659961152612e+00
-  1.20000000000000e+01  1.38000000000000e+02   1.33538458161249e+00
+  1.20000000000000e+01  1.38000000000000e+02   1.33538458161250e+00
   1.20000000000000e+01  1.44000000000000e+02   1.33447980813234e+00
-  1.20000000000000e+01  1.50000000000000e+02   1.33382194934051e+00
+  1.20000000000000e+01  1.50000000000000e+02   1.33382194934052e+00
   1.20000000000000e+01  1.56000000000000e+02   1.33336033952185e+00
   1.20000000000000e+01  1.62000000000000e+02   1.33305704894880e+00
-  1.20000000000000e+01  1.68000000000000e+02   1.33288546814423e+00
-  1.20000000000000e+01  1.74000000000000e+02   1.33282996232220e+00
-  1.20000000000000e+01  1.80000000000000e+02   1.33282996232220e+00
+  1.20000000000000e+01  1.68000000000000e+02   1.33288546814424e+00
+  1.20000000000000e+01  1.74000000000000e+02   1.33282996232221e+00
+  1.20000000000000e+01  1.80000000000000e+02   1.33282996232221e+00
 
   1.80000000000000e+01  0.00000000000000e+00   1.49287137631680e+00
   1.80000000000000e+01  6.00000000000000e+00   1.49287137631680e+00
-  1.80000000000000e+01  1.20000000000000e+01   1.49143556398466e+00
-  1.80000000000000e+01  1.80000000000000e+01   1.48719549888445e+00
+  1.80000000000000e+01  1.20000000000000e+01   1.49143556398467e+00
+  1.80000000000000e+01  1.80000000000000e+01   1.48719549888446e+00
   1.80000000000000e+01  2.40000000000000e+01   1.48035261766545e+00
   1.80000000000000e+01  3.00000000000000e+01   1.47123463485473e+00
   1.80000000000000e+01  3.60000000000000e+01   1.46028128365778e+00
@@ -114,70 +114,70 @@
   1.80000000000000e+01  7.80000000000000e+01   1.37594221071714e+00
   1.80000000000000e+01  8.40000000000000e+01   1.36739249451825e+00
   1.80000000000000e+01  9.00000000000000e+01   1.36012399062293e+00
-  1.80000000000000e+01  9.60000000000000e+01   1.35406215079584e+00
-  1.80000000000000e+01  1.02000000000000e+02   1.34909358051952e+00
+  1.80000000000000e+01  9.60000000000000e+01   1.35406215079585e+00
+  1.80000000000000e+01  1.02000000000000e+02   1.34909358051953e+00
   1.80000000000000e+01  1.08000000000000e+02   1.34508578719173e+00
-  1.80000000000000e+01  1.14000000000000e+02   1.34190088846541e+00
-  1.80000000000000e+01  1.20000000000000e+02   1.33940635471382e+00
+  1.80000000000000e+01  1.14000000000000e+02   1.34190088846542e+00
+  1.80000000000000e+01  1.20000000000000e+02   1.33940635471383e+00
   1.80000000000000e+01  1.26000000000000e+02   1.33747976410329e+00
-  1.80000000000000e+01  1.32000000000000e+02   1.33601355276804e+00
+  1.80000000000000e+01  1.32000000000000e+02   1.33601355276805e+00
   1.80000000000000e+01  1.38000000000000e+02   1.33491465528232e+00
-  1.80000000000000e+01  1.44000000000000e+02   1.33410581573161e+00
-  1.80000000000000e+01  1.50000000000000e+02   1.33352393348176e+00
-  1.80000000000000e+01  1.56000000000000e+02   1.33312001087362e+00
-  1.80000000000000e+01  1.62000000000000e+02   1.33285678760661e+00
+  1.80000000000000e+01  1.44000000000000e+02   1.33410581573162e+00
+  1.80000000000000e+01  1.50000000000000e+02   1.33352393348177e+00
+  1.80000000000000e+01  1.56000000000000e+02   1.33312001087363e+00
+  1.80000000000000e+01  1.62000000000000e+02   1.33285678760662e+00
   1.80000000000000e+01  1.68000000000000e+02   1.33270889653589e+00
   1.80000000000000e+01  1.74000000000000e+02   1.33266118992825e+00
   1.80000000000000e+01  1.80000000000000e+02   1.33266118992825e+00
 
-  2.40000000000000e+01  0.00000000000000e+00   1.49973671314998e+00
-  2.40000000000000e+01  6.00000000000000e+00   1.49973671314998e+00
+  2.40000000000000e+01  0.00000000000000e+00   1.49973671314999e+00
+  2.40000000000000e+01  6.00000000000000e+00   1.49973671314999e+00
   2.40000000000000e+01  1.20000000000000e+01   1.49813892122894e+00
   2.40000000000000e+01  1.80000000000000e+01   1.49341920259505e+00
   2.40000000000000e+01  2.40000000000000e+01   1.48579915546757e+00
   2.40000000000000e+01  3.00000000000000e+01   1.47564756960344e+00
-  2.40000000000000e+01  3.60000000000000e+01   1.46347010864952e+00
-  2.40000000000000e+01  4.20000000000000e+01   1.44988284769618e+00
-  2.40000000000000e+01  4.80000000000000e+01   1.43556295483922e+00
+  2.40000000000000e+01  3.60000000000000e+01   1.46347010864953e+00
+  2.40000000000000e+01  4.20000000000000e+01   1.44988284769619e+00
+  2.40000000000000e+01  4.80000000000000e+01   1.43556295483923e+00
   2.40000000000000e+01  5.40000000000000e+01   1.42118220806502e+00
-  2.40000000000000e+01  6.00000000000000e+01   1.40733687085140e+00
-  2.40000000000000e+01  6.60000000000000e+01   1.39449343709001e+00
-  2.40000000000000e+01  7.20000000000000e+01   1.38296257614282e+00
+  2.40000000000000e+01  6.00000000000000e+01   1.40733687085141e+00
+  2.40000000000000e+01  6.60000000000000e+01   1.39449343709002e+00
+  2.40000000000000e+01  7.20000000000000e+01   1.38296257614283e+00
   2.40000000000000e+01  7.80000000000000e+01   1.37290187266825e+00
   2.40000000000000e+01  8.40000000000000e+01   1.36434026787017e+00
   2.40000000000000e+01  9.00000000000000e+01   1.35721197254034e+00
-  2.40000000000000e+01  9.60000000000000e+01   1.35139095029441e+00
+  2.40000000000000e+01  9.60000000000000e+01   1.35139095029442e+00
   2.40000000000000e+01  1.02000000000000e+02   1.34671953144640e+00
-  2.40000000000000e+01  1.08000000000000e+02   1.34303013532403e+00
+  2.40000000000000e+01  1.08000000000000e+02   1.34303013532404e+00
   2.40000000000000e+01  1.14000000000000e+02   1.34015981864499e+00
   2.40000000000000e+01  1.20000000000000e+02   1.33795927745899e+00
   2.40000000000000e+01  1.26000000000000e+02   1.33629687700128e+00
-  2.40000000000000e+01  1.32000000000000e+02   1.33505997511868e+00
+  2.40000000000000e+01  1.32000000000000e+02   1.33505997511869e+00
   2.40000000000000e+01  1.38000000000000e+02   1.33415475638342e+00
-  2.40000000000000e+01  1.44000000000000e+02   1.33350444723481e+00
-  2.40000000000000e+01  1.50000000000000e+02   1.33304814870943e+00
+  2.40000000000000e+01  1.44000000000000e+02   1.33350444723482e+00
+  2.40000000000000e+01  1.50000000000000e+02   1.33304814870944e+00
   2.40000000000000e+01  1.56000000000000e+02   1.33273873194804e+00
-  2.40000000000000e+01  1.62000000000000e+02   1.33254132118785e+00
-  2.40000000000000e+01  1.68000000000000e+02   1.33243217879677e+00
+  2.40000000000000e+01  1.62000000000000e+02   1.33254132118786e+00
+  2.40000000000000e+01  1.68000000000000e+02   1.33243217879678e+00
   2.40000000000000e+01  1.74000000000000e+02   1.33239716244921e+00
   2.40000000000000e+01  1.80000000000000e+02   1.33239716244921e+00
 
-  3.00000000000000e+01  0.00000000000000e+00   1.50979794457537e+00
-  3.00000000000000e+01  6.00000000000000e+00   1.50979794457537e+00
-  3.00000000000000e+01  1.20000000000000e+01   1.50796452280704e+00
-  3.00000000000000e+01  1.80000000000000e+01   1.50254307291232e+00
-  3.00000000000000e+01  2.40000000000000e+01   1.49377734861712e+00
+  3.00000000000000e+01  0.00000000000000e+00   1.50979794457538e+00
+  3.00000000000000e+01  6.00000000000000e+00   1.50979794457538e+00
+  3.00000000000000e+01  1.20000000000000e+01   1.50796452280705e+00
+  3.00000000000000e+01  1.80000000000000e+01   1.50254307291233e+00
+  3.00000000000000e+01  2.40000000000000e+01   1.49377734861713e+00
   3.00000000000000e+01  3.00000000000000e+01   1.48208639774161e+00
   3.00000000000000e+01  3.60000000000000e+01   1.46806893230000e+00
   3.00000000000000e+01  4.20000000000000e+01   1.45248169848797e+00
   3.00000000000000e+01  4.80000000000000e+01   1.43617749421661e+00
-  3.00000000000000e+01  5.40000000000000e+01   1.42000620292404e+00
-  3.00000000000000e+01  6.00000000000000e+01   1.40470565153268e+00
-  3.00000000000000e+01  6.60000000000000e+01   1.39082010440621e+00
-  3.00000000000000e+01  7.20000000000000e+01   1.37866829407944e+00
+  3.00000000000000e+01  5.40000000000000e+01   1.42000620292405e+00
+  3.00000000000000e+01  6.00000000000000e+01   1.40470565153269e+00
+  3.00000000000000e+01  6.60000000000000e+01   1.39082010440622e+00
+  3.00000000000000e+01  7.20000000000000e+01   1.37866829407945e+00
   3.00000000000000e+01  7.80000000000000e+01   1.36836241069861e+00
   3.00000000000000e+01  8.40000000000000e+01   1.35985450440231e+00
-  3.00000000000000e+01  9.00000000000000e+01   1.35299273696290e+00
+  3.00000000000000e+01  9.00000000000000e+01   1.35299273696291e+00
   3.00000000000000e+01  9.60000000000000e+01   1.34757033717096e+00
   3.00000000000000e+01  1.02000000000000e+02   1.34336364234414e+00
   3.00000000000000e+01  1.08000000000000e+02   1.34015536773785e+00
@@ -186,73 +186,73 @@
   3.00000000000000e+01  1.26000000000000e+02   1.33468850002536e+00
   3.00000000000000e+01  1.32000000000000e+02   1.33377495115227e+00
   3.00000000000000e+01  1.38000000000000e+02   1.33313985557755e+00
-  3.00000000000000e+01  1.44000000000000e+02   1.33270913246789e+00
+  3.00000000000000e+01  1.44000000000000e+02   1.33270913246790e+00
   3.00000000000000e+01  1.50000000000000e+02   1.33242543981591e+00
   3.00000000000000e+01  1.56000000000000e+02   1.33224543573809e+00
   3.00000000000000e+01  1.62000000000000e+02   1.33213790109349e+00
   3.00000000000000e+01  1.68000000000000e+02   1.33208126040033e+00
-  3.00000000000000e+01  1.74000000000000e+02   1.33206371803072e+00
-  3.00000000000000e+01  1.80000000000000e+02   1.33206371803072e+00
+  3.00000000000000e+01  1.74000000000000e+02   1.33206371803073e+00
+  3.00000000000000e+01  1.80000000000000e+02   1.33206371803073e+00
 
-  3.60000000000000e+01  0.00000000000000e+00   1.52352664925780e+00
-  3.60000000000000e+01  6.00000000000000e+00   1.52352664925780e+00
+  3.60000000000000e+01  0.00000000000000e+00   1.52352664925781e+00
+  3.60000000000000e+01  6.00000000000000e+00   1.52352664925781e+00
   3.60000000000000e+01  1.20000000000000e+01   1.52137800088006e+00
   3.60000000000000e+01  1.80000000000000e+01   1.51501142363399e+00
   3.60000000000000e+01  2.40000000000000e+01   1.50468077164592e+00
   3.60000000000000e+01  3.00000000000000e+01   1.49085179342560e+00
   3.60000000000000e+01  3.60000000000000e+01   1.47423776041265e+00
   3.60000000000000e+01  4.20000000000000e+01   1.45579760115395e+00
-  3.60000000000000e+01  4.80000000000000e+01   1.43665895409978e+00
+  3.60000000000000e+01  4.80000000000000e+01   1.43665895409979e+00
   3.60000000000000e+01  5.40000000000000e+01   1.41795916626969e+00
-  3.60000000000000e+01  6.00000000000000e+01   1.40065977169591e+00
+  3.60000000000000e+01  6.00000000000000e+01   1.40065977169592e+00
   3.60000000000000e+01  6.60000000000000e+01   1.38541290461611e+00
-  3.60000000000000e+01  7.20000000000000e+01   1.37252831242196e+00
+  3.60000000000000e+01  7.20000000000000e+01   1.37252831242197e+00
   3.60000000000000e+01  7.80000000000000e+01   1.36202490883526e+00
-  3.60000000000000e+01  8.40000000000000e+01   1.35372268510668e+00
+  3.60000000000000e+01  8.40000000000000e+01   1.35372268510669e+00
   3.60000000000000e+01  9.00000000000000e+01   1.34733393518668e+00
   3.60000000000000e+01  9.60000000000000e+01   1.34253414875830e+00
   3.60000000000000e+01  1.02000000000000e+02   1.33900931674539e+00
-  3.60000000000000e+01  1.08000000000000e+02   1.33647876908995e+00
+  3.60000000000000e+01  1.08000000000000e+02   1.33647876908996e+00
   3.60000000000000e+01  1.14000000000000e+02   1.33470652231105e+00
   3.60000000000000e+01  1.20000000000000e+02   1.33350023433666e+00
-  3.60000000000000e+01  1.26000000000000e+02   1.33270798097068e+00
+  3.60000000000000e+01  1.26000000000000e+02   1.33270798097069e+00
   3.60000000000000e+01  1.32000000000000e+02   1.33221176209084e+00
   3.60000000000000e+01  1.38000000000000e+02   1.33192071200106e+00
-  3.60000000000000e+01  1.44000000000000e+02   1.33176700898822e+00
+  3.60000000000000e+01  1.44000000000000e+02   1.33176700898823e+00
   3.60000000000000e+01  1.50000000000000e+02   1.33169900092205e+00
-  3.60000000000000e+01  1.56000000000000e+02   1.33167999389936e+00
-  3.60000000000000e+01  1.62000000000000e+02   1.33168338125434e+00
-  3.60000000000000e+01  1.68000000000000e+02   1.33169179917791e+00
+  3.60000000000000e+01  1.56000000000000e+02   1.33167999389937e+00
+  3.60000000000000e+01  1.62000000000000e+02   1.33168338125435e+00
+  3.60000000000000e+01  1.68000000000000e+02   1.33169179917792e+00
   3.60000000000000e+01  1.74000000000000e+02   1.33169573616674e+00
   3.60000000000000e+01  1.80000000000000e+02   1.33169573616674e+00
 
   4.20000000000000e+01  0.00000000000000e+00   1.54155292425738e+00
   4.20000000000000e+01  6.00000000000000e+00   1.54155292425738e+00
   4.20000000000000e+01  1.20000000000000e+01   1.53900960681602e+00
-  4.20000000000000e+01  1.80000000000000e+01   1.53144408447278e+00
+  4.20000000000000e+01  1.80000000000000e+01   1.53144408447279e+00
   4.20000000000000e+01  2.40000000000000e+01   1.51908283308384e+00
   4.20000000000000e+01  3.00000000000000e+01   1.50240199663954e+00
   4.20000000000000e+01  3.60000000000000e+01   1.48223252842897e+00
   4.20000000000000e+01  4.20000000000000e+01   1.45981257282852e+00
   4.20000000000000e+01  4.80000000000000e+01   1.43670115045961e+00
-  4.20000000000000e+01  5.40000000000000e+01   1.41451161288420e+00
-  4.20000000000000e+01  6.00000000000000e+01   1.39456158915965e+00
+  4.20000000000000e+01  5.40000000000000e+01   1.41451161288421e+00
+  4.20000000000000e+01  6.00000000000000e+01   1.39456158915966e+00
   4.20000000000000e+01  6.60000000000000e+01   1.37764372567996e+00
   4.20000000000000e+01  7.20000000000000e+01   1.36400695933183e+00
-  4.20000000000000e+01  7.80000000000000e+01   1.35348608035996e+00
-  4.20000000000000e+01  8.40000000000000e+01   1.34567742798987e+00
-  4.20000000000000e+01  9.00000000000000e+01   1.34008597999318e+00
+  4.20000000000000e+01  7.80000000000000e+01   1.35348608035997e+00
+  4.20000000000000e+01  8.40000000000000e+01   1.34567742798988e+00
+  4.20000000000000e+01  9.00000000000000e+01   1.34008597999319e+00
   4.20000000000000e+01  9.60000000000000e+01   1.33622345596197e+00
   4.20000000000000e+01  1.02000000000000e+02   1.33366040124516e+00
-  4.20000000000000e+01  1.08000000000000e+02   1.33204401971444e+00
+  4.20000000000000e+01  1.08000000000000e+02   1.33204401971445e+00
   4.20000000000000e+01  1.14000000000000e+02   1.33109797435001e+00
   4.20000000000000e+01  1.20000000000000e+02   1.33061222682838e+00
-  4.20000000000000e+01  1.26000000000000e+02   1.33043189810586e+00
+  4.20000000000000e+01  1.26000000000000e+02   1.33043189810587e+00
   4.20000000000000e+01  1.32000000000000e+02   1.33044329022637e+00
-  4.20000000000000e+01  1.38000000000000e+02   1.33056490485561e+00
-  4.20000000000000e+01  1.44000000000000e+02   1.33073882372675e+00
-  4.20000000000000e+01  1.50000000000000e+02   1.33092399583671e+00
-  4.20000000000000e+01  1.56000000000000e+02   1.33109188989796e+00
+  4.20000000000000e+01  1.38000000000000e+02   1.33056490485562e+00
+  4.20000000000000e+01  1.44000000000000e+02   1.33073882372676e+00
+  4.20000000000000e+01  1.50000000000000e+02   1.33092399583672e+00
+  4.20000000000000e+01  1.56000000000000e+02   1.33109188989797e+00
   4.20000000000000e+01  1.62000000000000e+02   1.33122390865668e+00
   4.20000000000000e+01  1.68000000000000e+02   1.33130722872047e+00
   4.20000000000000e+01  1.74000000000000e+02   1.33133580953707e+00
@@ -260,32 +260,32 @@
 
   4.80000000000000e+01  0.00000000000000e+00   1.56466597725789e+00
   4.80000000000000e+01  6.00000000000000e+00   1.56466597725789e+00
-  4.80000000000000e+01  1.20000000000000e+01   1.56166358798133e+00
+  4.80000000000000e+01  1.20000000000000e+01   1.56166358798134e+00
   4.80000000000000e+01  1.80000000000000e+01   1.55267270750330e+00
   4.80000000000000e+01  2.40000000000000e+01   1.53780458578901e+00
-  4.80000000000000e+01  3.00000000000000e+01   1.51744086881312e+00
+  4.80000000000000e+01  3.00000000000000e+01   1.51744086881313e+00
   4.80000000000000e+01  3.60000000000000e+01   1.49247776239687e+00
-  4.80000000000000e+01  4.20000000000000e+01   1.46451906196617e+00
+  4.80000000000000e+01  4.20000000000000e+01   1.46451906196618e+00
   4.80000000000000e+01  4.80000000000000e+01   1.43582125919825e+00
-  4.80000000000000e+01  5.40000000000000e+01   1.40882457892036e+00
+  4.80000000000000e+01  5.40000000000000e+01   1.40882457892037e+00
   4.80000000000000e+01  6.00000000000000e+01   1.38543155812088e+00
   4.80000000000000e+01  6.60000000000000e+01   1.36659377586997e+00
   4.80000000000000e+01  7.20000000000000e+01   1.35236928134631e+00
   4.80000000000000e+01  7.80000000000000e+01   1.34223518356861e+00
   4.80000000000000e+01  8.40000000000000e+01   1.33541527350020e+00
-  4.80000000000000e+01  9.00000000000000e+01   1.33110911256583e+00
+  4.80000000000000e+01  9.00000000000000e+01   1.33110911256584e+00
   4.80000000000000e+01  9.60000000000000e+01   1.32861327434650e+00
   4.80000000000000e+01  1.02000000000000e+02   1.32736487100878e+00
   4.80000000000000e+01  1.08000000000000e+02   1.32693891828997e+00
-  4.80000000000000e+01  1.14000000000000e+02   1.32702877781303e+00
+  4.80000000000000e+01  1.14000000000000e+02   1.32702877781304e+00
   4.80000000000000e+01  1.20000000000000e+02   1.32741924096852e+00
-  4.80000000000000e+01  1.26000000000000e+02   1.32796402775413e+00
-  4.80000000000000e+01  1.32000000000000e+02   1.32856479326425e+00
-  4.80000000000000e+01  1.38000000000000e+02   1.32915707100302e+00
+  4.80000000000000e+01  1.26000000000000e+02   1.32796402775414e+00
+  4.80000000000000e+01  1.32000000000000e+02   1.32856479326426e+00
+  4.80000000000000e+01  1.38000000000000e+02   1.32915707100303e+00
   4.80000000000000e+01  1.44000000000000e+02   1.32969959766966e+00
-  4.80000000000000e+01  1.50000000000000e+02   1.33016600047942e+00
+  4.80000000000000e+01  1.50000000000000e+02   1.33016600047943e+00
   4.80000000000000e+01  1.56000000000000e+02   1.33054018505416e+00
-  4.80000000000000e+01  1.62000000000000e+02   1.33081268167570e+00
+  4.80000000000000e+01  1.62000000000000e+02   1.33081268167571e+00
   4.80000000000000e+01  1.68000000000000e+02   1.33097779082062e+00
   4.80000000000000e+01  1.74000000000000e+02   1.33103314246205e+00
   4.80000000000000e+01  1.80000000000000e+02   1.33103314246205e+00
@@ -293,108 +293,108 @@
   5.40000000000000e+01  0.00000000000000e+00   1.59378366536509e+00
   5.40000000000000e+01  6.00000000000000e+00   1.59378366536509e+00
   5.40000000000000e+01  1.20000000000000e+01   1.59030602424066e+00
-  5.40000000000000e+01  1.80000000000000e+01   1.57977911643068e+00
-  5.40000000000000e+01  2.40000000000000e+01   1.56202209914901e+00
+  5.40000000000000e+01  1.80000000000000e+01   1.57977911643069e+00
+  5.40000000000000e+01  2.40000000000000e+01   1.56202209914902e+00
   5.40000000000000e+01  3.00000000000000e+01   1.53707885000929e+00
-  5.40000000000000e+01  3.60000000000000e+01   1.50571811015970e+00
-  5.40000000000000e+01  4.20000000000000e+01   1.46996512068100e+00
-  5.40000000000000e+01  4.80000000000000e+01   1.43323984262201e+00
-  5.40000000000000e+01  5.40000000000000e+01   1.39953375007683e+00
+  5.40000000000000e+01  3.60000000000000e+01   1.50571811015971e+00
+  5.40000000000000e+01  4.20000000000000e+01   1.46996512068101e+00
+  5.40000000000000e+01  4.80000000000000e+01   1.43323984262202e+00
+  5.40000000000000e+01  5.40000000000000e+01   1.39953375007684e+00
   5.40000000000000e+01  6.00000000000000e+01   1.37174686443267e+00
-  5.40000000000000e+01  6.60000000000000e+01   1.35093059898716e+00
+  5.40000000000000e+01  6.60000000000000e+01   1.35093059898717e+00
   5.40000000000000e+01  7.20000000000000e+01   1.33664088096191e+00
   5.40000000000000e+01  7.80000000000000e+01   1.32767015177255e+00
   5.40000000000000e+01  8.40000000000000e+01   1.32263955563240e+00
-  5.40000000000000e+01  9.00000000000000e+01   1.32032199930593e+00
+  5.40000000000000e+01  9.00000000000000e+01   1.32032199930594e+00
   5.40000000000000e+01  9.60000000000000e+01   1.31975606298690e+00
-  5.40000000000000e+01  1.02000000000000e+02   1.32024677897850e+00
-  5.40000000000000e+01  1.08000000000000e+02   1.32131817431569e+00
+  5.40000000000000e+01  1.02000000000000e+02   1.32024677897851e+00
+  5.40000000000000e+01  1.08000000000000e+02   1.32131817431570e+00
   5.40000000000000e+01  1.14000000000000e+02   1.32265878106414e+00
   5.40000000000000e+01  1.20000000000000e+02   1.32407221351896e+00
   5.40000000000000e+01  1.26000000000000e+02   1.32544030526873e+00
   5.40000000000000e+01  1.32000000000000e+02   1.32669488018748e+00
-  5.40000000000000e+01  1.38000000000000e+02   1.32779923887371e+00
-  5.40000000000000e+01  1.44000000000000e+02   1.32873656282041e+00
-  5.40000000000000e+01  1.50000000000000e+02   1.32950023915128e+00
-  5.40000000000000e+01  1.56000000000000e+02   1.33009026252770e+00
+  5.40000000000000e+01  1.38000000000000e+02   1.32779923887372e+00
+  5.40000000000000e+01  1.44000000000000e+02   1.32873656282042e+00
+  5.40000000000000e+01  1.50000000000000e+02   1.32950023915129e+00
+  5.40000000000000e+01  1.56000000000000e+02   1.33009026252771e+00
   5.40000000000000e+01  1.62000000000000e+02   1.33050868813629e+00
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   5.40000000000000e+01  1.80000000000000e+02   1.33084120494273e+00
 
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   7.20000000000000e+01  6.60000000000000e+01   1.25326918758316e+00
@@ -403,102 +403,102 @@
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+  7.20000000000000e+01  1.80000000000000e+02   1.33147016558673e+00
 
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+  9.00000000000000e+01  7.20000000000000e+01   1.11747359942795e+00
+  9.00000000000000e+01  7.80000000000000e+01   1.17731359543078e+00
   9.00000000000000e+01  8.40000000000000e+01   1.21901446839665e+00
-  9.00000000000000e+01  9.00000000000000e+01   1.24872743317306e+00
-  9.00000000000000e+01  9.60000000000000e+01   1.27036512138403e+00
+  9.00000000000000e+01  9.00000000000000e+01   1.24872743317307e+00
+  9.00000000000000e+01  9.60000000000000e+01   1.27036512138404e+00
   9.00000000000000e+01  1.02000000000000e+02   1.28641394073520e+00
   9.00000000000000e+01  1.08000000000000e+02   1.29849177720798e+00
   9.00000000000000e+01  1.14000000000000e+02   1.30768129957507e+00
@@ -507,79 +507,79 @@
   9.00000000000000e+01  1.32000000000000e+02   1.32434582535024e+00
   9.00000000000000e+01  1.38000000000000e+02   1.32756858286542e+00
   9.00000000000000e+01  1.44000000000000e+02   1.33002674538595e+00
-  9.00000000000000e+01  1.50000000000000e+02   1.33186899195934e+00
+  9.00000000000000e+01  1.50000000000000e+02   1.33186899195935e+00
   9.00000000000000e+01  1.56000000000000e+02   1.33320311028408e+00
-  9.00000000000000e+01  1.62000000000000e+02   1.33410561878499e+00
-  9.00000000000000e+01  1.68000000000000e+02   1.33462780219304e+00
+  9.00000000000000e+01  1.62000000000000e+02   1.33410561878500e+00
+  9.00000000000000e+01  1.68000000000000e+02   1.33462780219305e+00
   9.00000000000000e+01  1.74000000000000e+02   1.33479851941209e+00
   9.00000000000000e+01  1.80000000000000e+02   1.33479851941209e+00
 
   9.60000000000000e+01  0.00000000000000e+00   1.95028258949368e+00
   9.60000000000000e+01  6.00000000000000e+00   1.95028258949368e+00
-  9.60000000000000e+01  1.20000000000000e+01   1.96073906728383e+00
+  9.60000000000000e+01  1.20000000000000e+01   1.96073906728384e+00
   9.60000000000000e+01  1.80000000000000e+01   1.99472016931796e+00
   9.60000000000000e+01  2.40000000000000e+01   2.06139471458578e+00
   9.60000000000000e+01  3.00000000000000e+01   2.18115118736175e+00
   9.60000000000000e+01  3.60000000000000e+01   2.39441156717391e+00
-  9.60000000000000e+01  4.20000000000000e+01   2.76345304722492e+00
+  9.60000000000000e+01  4.20000000000000e+01   2.76345304722493e+00
   9.60000000000000e+01  4.80000000000000e+01   0.00000000000000e+00
-  9.60000000000000e+01  5.40000000000000e+01   1.92277525713646e-01
-  9.60000000000000e+01  6.00000000000000e+01   7.43376067992307e-01
-  9.60000000000000e+01  6.60000000000000e+01   9.79851832513636e-01
-  9.60000000000000e+01  7.20000000000000e+01   1.10188791082055e+00
-  9.60000000000000e+01  7.80000000000000e+01   1.17373504531120e+00
+  9.60000000000000e+01  5.40000000000000e+01   1.92277525713649e-01
+  9.60000000000000e+01  6.00000000000000e+01   7.43376067992308e-01
+  9.60000000000000e+01  6.60000000000000e+01   9.79851832513640e-01
+  9.60000000000000e+01  7.20000000000000e+01   1.10188791082056e+00
+  9.60000000000000e+01  7.80000000000000e+01   1.17373504531121e+00
   9.60000000000000e+01  8.40000000000000e+01   1.21988888122944e+00
-  9.60000000000000e+01  9.00000000000000e+01   1.25129488601625e+00
+  9.60000000000000e+01  9.00000000000000e+01   1.25129488601626e+00
   9.60000000000000e+01  9.60000000000000e+01   1.27351791031494e+00
   9.60000000000000e+01  1.02000000000000e+02   1.28967993167322e+00
-  9.60000000000000e+01  1.08000000000000e+02   1.30166599906793e+00
+  9.60000000000000e+01  1.08000000000000e+02   1.30166599906794e+00
   9.60000000000000e+01  1.14000000000000e+02   1.31068027107515e+00
   9.60000000000000e+01  1.20000000000000e+02   1.31752522798428e+00
-  9.60000000000000e+01  1.26000000000000e+02   1.32275395529710e+00
-  9.60000000000000e+01  1.32000000000000e+02   1.32675743835902e+00
-  9.60000000000000e+01  1.38000000000000e+02   1.32981635436103e+00
-  9.60000000000000e+01  1.44000000000000e+02   1.33213559315461e+00
+  9.60000000000000e+01  1.26000000000000e+02   1.32275395529711e+00
+  9.60000000000000e+01  1.32000000000000e+02   1.32675743835903e+00
+  9.60000000000000e+01  1.38000000000000e+02   1.32981635436104e+00
+  9.60000000000000e+01  1.44000000000000e+02   1.33213559315462e+00
   9.60000000000000e+01  1.50000000000000e+02   1.33386406992203e+00
   9.60000000000000e+01  1.56000000000000e+02   1.33511025406973e+00
-  9.60000000000000e+01  1.62000000000000e+02   1.33595036931792e+00
-  9.60000000000000e+01  1.68000000000000e+02   1.33643508111740e+00
+  9.60000000000000e+01  1.62000000000000e+02   1.33595036931793e+00
+  9.60000000000000e+01  1.68000000000000e+02   1.33643508111741e+00
   9.60000000000000e+01  1.74000000000000e+02   1.33659346686189e+00
   9.60000000000000e+01  1.80000000000000e+02   1.33659346686189e+00
 
   1.02000000000000e+02  0.00000000000000e+00   1.97580095454249e+00
   1.02000000000000e+02  6.00000000000000e+00   1.97580095454249e+00
-  1.02000000000000e+02  1.20000000000000e+01   1.98804266982184e+00
-  1.02000000000000e+02  1.80000000000000e+01   2.02854631095157e+00
+  1.02000000000000e+02  1.20000000000000e+01   1.98804266982185e+00
+  1.02000000000000e+02  1.80000000000000e+01   2.02854631095158e+00
   1.02000000000000e+02  2.40000000000000e+01   2.11173168815165e+00
-  1.02000000000000e+02  3.00000000000000e+01   2.27666569554517e+00
+  1.02000000000000e+02  3.00000000000000e+01   2.27666569554518e+00
   1.02000000000000e+02  3.60000000000000e+01   2.63693043468663e+00
   1.02000000000000e+02  4.20000000000000e+01   3.57296276776147e+00
-  1.02000000000000e+02  4.80000000000000e+01   9.74228341249380e-01
-  1.02000000000000e+02  5.40000000000000e+01   6.40724035008219e-01
-  1.02000000000000e+02  6.00000000000000e+01   8.91182032957737e-01
+  1.02000000000000e+02  4.80000000000000e+01   9.74228341249382e-01
+  1.02000000000000e+02  5.40000000000000e+01   6.40724035008220e-01
+  1.02000000000000e+02  6.00000000000000e+01   8.91182032957740e-01
   1.02000000000000e+02  6.60000000000000e+01   1.04347187827514e+00
   1.02000000000000e+02  7.20000000000000e+01   1.13649087879837e+00
   1.02000000000000e+02  7.80000000000000e+01   1.19584972654377e+00
-  1.02000000000000e+02  8.40000000000000e+01   1.23551110418303e+00
-  1.02000000000000e+02  9.00000000000000e+01   1.26304515276558e+00
+  1.02000000000000e+02  8.40000000000000e+01   1.23551110418304e+00
+  1.02000000000000e+02  9.00000000000000e+01   1.26304515276559e+00
   1.02000000000000e+02  9.60000000000000e+01   1.28273178599877e+00
   1.02000000000000e+02  1.02000000000000e+02   1.29712167121811e+00
-  1.02000000000000e+02  1.08000000000000e+02   1.30781219736777e+00
-  1.02000000000000e+02  1.14000000000000e+02   1.31584856044312e+00
+  1.02000000000000e+02  1.08000000000000e+02   1.30781219736778e+00
+  1.02000000000000e+02  1.14000000000000e+02   1.31584856044313e+00
   1.02000000000000e+02  1.20000000000000e+02   1.32193846951444e+00
-  1.02000000000000e+02  1.26000000000000e+02   1.32657608402191e+00
-  1.02000000000000e+02  1.32000000000000e+02   1.33011292646044e+00
+  1.02000000000000e+02  1.26000000000000e+02   1.32657608402192e+00
+  1.02000000000000e+02  1.32000000000000e+02   1.33011292646045e+00
   1.02000000000000e+02  1.38000000000000e+02   1.33280369604371e+00
-  1.02000000000000e+02  1.44000000000000e+02   1.33483443690320e+00
-  1.02000000000000e+02  1.50000000000000e+02   1.33634130891240e+00
+  1.02000000000000e+02  1.44000000000000e+02   1.33483443690321e+00
+  1.02000000000000e+02  1.50000000000000e+02   1.33634130891241e+00
   1.02000000000000e+02  1.56000000000000e+02   1.33742331706266e+00
   1.02000000000000e+02  1.62000000000000e+02   1.33815044308260e+00
-  1.02000000000000e+02  1.68000000000000e+02   1.33856892260025e+00
+  1.02000000000000e+02  1.68000000000000e+02   1.33856892260026e+00
   1.02000000000000e+02  1.74000000000000e+02   1.33870552437570e+00
   1.02000000000000e+02  1.80000000000000e+02   1.33870552437570e+00
 
-  1.08000000000000e+02  0.00000000000000e+00   1.97683607355945e+00
-  1.08000000000000e+02  6.00000000000000e+00   1.97683607355945e+00
+  1.08000000000000e+02  0.00000000000000e+00   1.97683607355946e+00
+  1.08000000000000e+02  6.00000000000000e+00   1.97683607355946e+00
   1.08000000000000e+02  1.20000000000000e+01   1.98708427666492e+00
   1.08000000000000e+02  1.80000000000000e+01   2.01969041693415e+00
   1.08000000000000e+02  2.40000000000000e+01   2.08031996590104e+00
@@ -592,30 +592,30 @@
   1.08000000000000e+02  6.60000000000000e+01   1.16636217768566e+00
   1.08000000000000e+02  7.20000000000000e+01   1.20475399037791e+00
   1.08000000000000e+02  7.80000000000000e+01   1.23766183886072e+00
-  1.08000000000000e+02  8.40000000000000e+01   1.26326068004038e+00
-  1.08000000000000e+02  9.00000000000000e+01   1.28264276515321e+00
-  1.08000000000000e+02  9.60000000000000e+01   1.29724253827539e+00
+  1.08000000000000e+02  8.40000000000000e+01   1.26326068004039e+00
+  1.08000000000000e+02  9.00000000000000e+01   1.28264276515322e+00
+  1.08000000000000e+02  9.60000000000000e+01   1.29724253827540e+00
   1.08000000000000e+02  1.02000000000000e+02   1.30826256531427e+00
-  1.08000000000000e+02  1.08000000000000e+02   1.31661285572410e+00
-  1.08000000000000e+02  1.14000000000000e+02   1.32296306165054e+00
-  1.08000000000000e+02  1.20000000000000e+02   1.32780440878764e+00
-  1.08000000000000e+02  1.26000000000000e+02   1.33149888270978e+00
+  1.08000000000000e+02  1.08000000000000e+02   1.31661285572411e+00
+  1.08000000000000e+02  1.14000000000000e+02   1.32296306165055e+00
+  1.08000000000000e+02  1.20000000000000e+02   1.32780440878765e+00
+  1.08000000000000e+02  1.26000000000000e+02   1.33149888270979e+00
   1.08000000000000e+02  1.32000000000000e+02   1.33431440049538e+00
-  1.08000000000000e+02  1.38000000000000e+02   1.33645069961694e+00
-  1.08000000000000e+02  1.44000000000000e+02   1.33805677914334e+00
-  1.08000000000000e+02  1.50000000000000e+02   1.33924309682421e+00
-  1.08000000000000e+02  1.56000000000000e+02   1.34009130011936e+00
-  1.08000000000000e+02  1.62000000000000e+02   1.34065897818241e+00
+  1.08000000000000e+02  1.38000000000000e+02   1.33645069961695e+00
+  1.08000000000000e+02  1.44000000000000e+02   1.33805677914335e+00
+  1.08000000000000e+02  1.50000000000000e+02   1.33924309682422e+00
+  1.08000000000000e+02  1.56000000000000e+02   1.34009130011937e+00
+  1.08000000000000e+02  1.62000000000000e+02   1.34065897818242e+00
   1.08000000000000e+02  1.68000000000000e+02   1.34098483012263e+00
-  1.08000000000000e+02  1.74000000000000e+02   1.34109104919576e+00
-  1.08000000000000e+02  1.80000000000000e+02   1.34109104919576e+00
+  1.08000000000000e+02  1.74000000000000e+02   1.34109104919577e+00
+  1.08000000000000e+02  1.80000000000000e+02   1.34109104919577e+00
 
-  1.14000000000000e+02  0.00000000000000e+00   1.95737534450103e+00
-  1.14000000000000e+02  6.00000000000000e+00   1.95737534450103e+00
-  1.14000000000000e+02  1.20000000000000e+01   1.96376741302840e+00
+  1.14000000000000e+02  0.00000000000000e+00   1.95737534450104e+00
+  1.14000000000000e+02  6.00000000000000e+00   1.95737534450104e+00
+  1.14000000000000e+02  1.20000000000000e+01   1.96376741302841e+00
   1.14000000000000e+02  1.80000000000000e+01   1.98281112705145e+00
   1.14000000000000e+02  2.40000000000000e+01   2.01300836458984e+00
-  1.14000000000000e+02  3.00000000000000e+01   2.04673064827658e+00
+  1.14000000000000e+02  3.00000000000000e+01   2.04673064827659e+00
   1.14000000000000e+02  3.60000000000000e+01   2.05657301645605e+00
   1.14000000000000e+02  4.20000000000000e+01   1.96568065623446e+00
   1.14000000000000e+02  4.80000000000000e+01   1.64133676261502e+00
@@ -624,85 +624,85 @@
   1.14000000000000e+02  6.60000000000000e+01   1.28006658397356e+00
   1.14000000000000e+02  7.20000000000000e+01   1.27850087102888e+00
   1.14000000000000e+02  7.80000000000000e+01   1.28678314273335e+00
-  1.14000000000000e+02  8.40000000000000e+01   1.29722710694628e+00
+  1.14000000000000e+02  8.40000000000000e+01   1.29722710694629e+00
   1.14000000000000e+02  9.00000000000000e+01   1.30702252679798e+00
   1.14000000000000e+02  9.60000000000000e+01   1.31533321023721e+00
   1.14000000000000e+02  1.02000000000000e+02   1.32207334128390e+00
-  1.14000000000000e+02  1.08000000000000e+02   1.32741343742980e+00
+  1.14000000000000e+02  1.08000000000000e+02   1.32741343742981e+00
   1.14000000000000e+02  1.14000000000000e+02   1.33158635167201e+00
-  1.14000000000000e+02  1.20000000000000e+02   1.33481728879450e+00
-  1.14000000000000e+02  1.26000000000000e+02   1.33730049229012e+00
-  1.14000000000000e+02  1.32000000000000e+02   1.33919498332242e+00
+  1.14000000000000e+02  1.20000000000000e+02   1.33481728879451e+00
+  1.14000000000000e+02  1.26000000000000e+02   1.33730049229013e+00
+  1.14000000000000e+02  1.32000000000000e+02   1.33919498332243e+00
   1.14000000000000e+02  1.38000000000000e+02   1.34062786364456e+00
-  1.14000000000000e+02  1.44000000000000e+02   1.34169848369201e+00
-  1.14000000000000e+02  1.50000000000000e+02   1.34248319376226e+00
+  1.14000000000000e+02  1.44000000000000e+02   1.34169848369202e+00
+  1.14000000000000e+02  1.50000000000000e+02   1.34248319376227e+00
   1.14000000000000e+02  1.56000000000000e+02   1.34303965757488e+00
   1.14000000000000e+02  1.62000000000000e+02   1.34340937133681e+00
   1.14000000000000e+02  1.68000000000000e+02   1.34362040076751e+00
-  1.14000000000000e+02  1.74000000000000e+02   1.34368901759157e+00
-  1.14000000000000e+02  1.80000000000000e+02   1.34368901759157e+00
+  1.14000000000000e+02  1.74000000000000e+02   1.34368901759158e+00
+  1.14000000000000e+02  1.80000000000000e+02   1.34368901759158e+00
 
-  1.20000000000000e+02  0.00000000000000e+00   1.92513095926527e+00
-  1.20000000000000e+02  6.00000000000000e+00   1.92513095926527e+00
+  1.20000000000000e+02  0.00000000000000e+00   1.92513095926528e+00
+  1.20000000000000e+02  6.00000000000000e+00   1.92513095926528e+00
   1.20000000000000e+02  1.20000000000000e+01   1.92779855745381e+00
   1.20000000000000e+02  1.80000000000000e+01   1.93477835614792e+00
-  1.20000000000000e+02  2.40000000000000e+01   1.94217178067020e+00
+  1.20000000000000e+02  2.40000000000000e+01   1.94217178067021e+00
   1.20000000000000e+02  3.00000000000000e+01   1.94049162934956e+00
-  1.20000000000000e+02  3.60000000000000e+01   1.91019940264570e+00
-  1.20000000000000e+02  4.20000000000000e+01   1.82043924914036e+00
+  1.20000000000000e+02  3.60000000000000e+01   1.91019940264571e+00
+  1.20000000000000e+02  4.20000000000000e+01   1.82043924914037e+00
   1.20000000000000e+02  4.80000000000000e+01   1.65458456325580e+00
-  1.20000000000000e+02  5.40000000000000e+01   1.50722932338013e+00
+  1.20000000000000e+02  5.40000000000000e+01   1.50722932338014e+00
   1.20000000000000e+02  6.00000000000000e+01   1.41422696045687e+00
   1.20000000000000e+02  6.60000000000000e+01   1.36506272623492e+00
-  1.20000000000000e+02  7.20000000000000e+01   1.34239996568022e+00
+  1.20000000000000e+02  7.20000000000000e+01   1.34239996568023e+00
   1.20000000000000e+02  7.80000000000000e+01   1.33374294732010e+00
   1.20000000000000e+02  8.40000000000000e+01   1.33184186607456e+00
-  1.20000000000000e+02  9.00000000000000e+01   1.33288697045685e+00
+  1.20000000000000e+02  9.00000000000000e+01   1.33288697045686e+00
   1.20000000000000e+02  9.60000000000000e+01   1.33499411600335e+00
   1.20000000000000e+02  1.02000000000000e+02   1.33728427223916e+00
-  1.20000000000000e+02  1.08000000000000e+02   1.33938055809082e+00
-  1.20000000000000e+02  1.14000000000000e+02   1.34115143569972e+00
+  1.20000000000000e+02  1.08000000000000e+02   1.33938055809083e+00
+  1.20000000000000e+02  1.14000000000000e+02   1.34115143569973e+00
   1.20000000000000e+02  1.20000000000000e+02   1.34257779228562e+00
   1.20000000000000e+02  1.26000000000000e+02   1.34369062769557e+00
-  1.20000000000000e+02  1.32000000000000e+02   1.34453726742331e+00
-  1.20000000000000e+02  1.38000000000000e+02   1.34516724769443e+00
-  1.20000000000000e+02  1.44000000000000e+02   1.34562605435322e+00
-  1.20000000000000e+02  1.50000000000000e+02   1.34595168694997e+00
+  1.20000000000000e+02  1.32000000000000e+02   1.34453726742332e+00
+  1.20000000000000e+02  1.38000000000000e+02   1.34516724769444e+00
+  1.20000000000000e+02  1.44000000000000e+02   1.34562605435323e+00
+  1.20000000000000e+02  1.50000000000000e+02   1.34595168694998e+00
   1.20000000000000e+02  1.56000000000000e+02   1.34617480570671e+00
-  1.20000000000000e+02  1.62000000000000e+02   1.34631847904879e+00
-  1.20000000000000e+02  1.68000000000000e+02   1.34639836283417e+00
+  1.20000000000000e+02  1.62000000000000e+02   1.34631847904880e+00
+  1.20000000000000e+02  1.68000000000000e+02   1.34639836283418e+00
   1.20000000000000e+02  1.74000000000000e+02   1.34642406216107e+00
   1.20000000000000e+02  1.80000000000000e+02   1.34642406216107e+00
 
-  1.26000000000000e+02  0.00000000000000e+00   1.88755154731383e+00
-  1.26000000000000e+02  6.00000000000000e+00   1.88755154731383e+00
+  1.26000000000000e+02  0.00000000000000e+00   1.88755154731384e+00
+  1.26000000000000e+02  6.00000000000000e+00   1.88755154731384e+00
   1.26000000000000e+02  1.20000000000000e+01   1.88751782188459e+00
   1.26000000000000e+02  1.80000000000000e+01   1.88633195829344e+00
-  1.26000000000000e+02  2.40000000000000e+01   1.88040880442859e+00
+  1.26000000000000e+02  2.40000000000000e+01   1.88040880442860e+00
   1.26000000000000e+02  3.00000000000000e+01   1.86286449810656e+00
-  1.26000000000000e+02  3.60000000000000e+01   1.82329344406035e+00
-  1.26000000000000e+02  4.20000000000000e+01   1.75129252883301e+00
+  1.26000000000000e+02  3.60000000000000e+01   1.82329344406036e+00
+  1.26000000000000e+02  4.20000000000000e+01   1.75129252883302e+00
   1.26000000000000e+02  4.80000000000000e+01   1.64933303947347e+00
   1.26000000000000e+02  5.40000000000000e+01   1.55019376850539e+00
   1.26000000000000e+02  6.00000000000000e+01   1.47427589797371e+00
-  1.26000000000000e+02  6.60000000000000e+01   1.42355760420067e+00
-  1.26000000000000e+02  7.20000000000000e+01   1.39229327970983e+00
-  1.26000000000000e+02  7.80000000000000e+01   1.37394669980653e+00
+  1.26000000000000e+02  6.60000000000000e+01   1.42355760420068e+00
+  1.26000000000000e+02  7.20000000000000e+01   1.39229327970984e+00
+  1.26000000000000e+02  7.80000000000000e+01   1.37394669980654e+00
   1.26000000000000e+02  8.40000000000000e+01   1.36351058875870e+00
-  1.26000000000000e+02  9.00000000000000e+01   1.35768904910497e+00
-  1.26000000000000e+02  9.60000000000000e+01   1.35447232848476e+00
+  1.26000000000000e+02  9.00000000000000e+01   1.35768904910498e+00
+  1.26000000000000e+02  9.60000000000000e+01   1.35447232848477e+00
   1.26000000000000e+02  1.02000000000000e+02   1.35268857532324e+00
-  1.26000000000000e+02  1.08000000000000e+02   1.35167349983271e+00
-  1.26000000000000e+02  1.14000000000000e+02   1.35106037323032e+00
-  1.26000000000000e+02  1.20000000000000e+02   1.35065201220718e+00
-  1.26000000000000e+02  1.26000000000000e+02   1.35034690877922e+00
+  1.26000000000000e+02  1.08000000000000e+02   1.35167349983272e+00
+  1.26000000000000e+02  1.14000000000000e+02   1.35106037323033e+00
+  1.26000000000000e+02  1.20000000000000e+02   1.35065201220719e+00
+  1.26000000000000e+02  1.26000000000000e+02   1.35034690877923e+00
   1.26000000000000e+02  1.32000000000000e+02   1.35009594481005e+00
   1.26000000000000e+02  1.38000000000000e+02   1.34987789699850e+00
   1.26000000000000e+02  1.44000000000000e+02   1.34968675178070e+00
-  1.26000000000000e+02  1.50000000000000e+02   1.34952279911775e+00
-  1.26000000000000e+02  1.56000000000000e+02   1.34938965587005e+00
+  1.26000000000000e+02  1.50000000000000e+02   1.34952279911776e+00
+  1.26000000000000e+02  1.56000000000000e+02   1.34938965587006e+00
   1.26000000000000e+02  1.62000000000000e+02   1.34929123941897e+00
-  1.26000000000000e+02  1.68000000000000e+02   1.34923058577574e+00
+  1.26000000000000e+02  1.68000000000000e+02   1.34923058577575e+00
   1.26000000000000e+02  1.74000000000000e+02   1.34921027475738e+00
   1.26000000000000e+02  1.80000000000000e+02   1.34921027475738e+00
 
@@ -719,22 +719,22 @@
   1.32000000000000e+02  6.00000000000000e+01   1.50912532001227e+00
   1.32000000000000e+02  6.60000000000000e+01   1.46259879327781e+00
   1.32000000000000e+02  7.20000000000000e+01   1.42926855389232e+00
-  1.32000000000000e+02  7.80000000000000e+01   1.40623994233854e+00
+  1.32000000000000e+02  7.80000000000000e+01   1.40623994233855e+00
   1.32000000000000e+02  8.40000000000000e+01   1.39056486244403e+00
   1.32000000000000e+02  9.00000000000000e+01   1.37988608112342e+00
   1.32000000000000e+02  9.60000000000000e+01   1.37251783196391e+00
-  1.32000000000000e+02  1.02000000000000e+02   1.36732416130229e+00
+  1.32000000000000e+02  1.02000000000000e+02   1.36732416130230e+00
   1.32000000000000e+02  1.08000000000000e+02   1.36356444953771e+00
-  1.32000000000000e+02  1.14000000000000e+02   1.36076448117264e+00
-  1.32000000000000e+02  1.20000000000000e+02   1.35862295212234e+00
+  1.32000000000000e+02  1.14000000000000e+02   1.36076448117265e+00
+  1.32000000000000e+02  1.20000000000000e+02   1.35862295212235e+00
   1.32000000000000e+02  1.26000000000000e+02   1.35694930654225e+00
-  1.32000000000000e+02  1.32000000000000e+02   1.35562149312268e+00
-  1.32000000000000e+02  1.38000000000000e+02   1.35456195906576e+00
+  1.32000000000000e+02  1.32000000000000e+02   1.35562149312269e+00
+  1.32000000000000e+02  1.38000000000000e+02   1.35456195906577e+00
   1.32000000000000e+02  1.44000000000000e+02   1.35372011882549e+00
-  1.32000000000000e+02  1.50000000000000e+02   1.35306325722506e+00
+  1.32000000000000e+02  1.50000000000000e+02   1.35306325722507e+00
   1.32000000000000e+02  1.56000000000000e+02   1.35256990374541e+00
   1.32000000000000e+02  1.62000000000000e+02   1.35222599654212e+00
-  1.32000000000000e+02  1.68000000000000e+02   1.35202272379360e+00
+  1.32000000000000e+02  1.68000000000000e+02   1.35202272379361e+00
   1.32000000000000e+02  1.74000000000000e+02   1.35195556229329e+00
   1.32000000000000e+02  1.80000000000000e+02   1.35195556229329e+00
 
@@ -743,120 +743,120 @@
   1.38000000000000e+02  1.20000000000000e+01   1.81337575547769e+00
   1.38000000000000e+02  1.80000000000000e+01   1.80550310517983e+00
   1.38000000000000e+02  2.40000000000000e+01   1.79077100825166e+00
-  1.38000000000000e+02  3.00000000000000e+01   1.76710669615085e+00
+  1.38000000000000e+02  3.00000000000000e+01   1.76710669615086e+00
   1.38000000000000e+02  3.60000000000000e+01   1.73260677939283e+00
-  1.38000000000000e+02  4.20000000000000e+01   1.68704889917315e+00
-  1.38000000000000e+02  4.80000000000000e+01   1.63366876022404e+00
+  1.38000000000000e+02  4.20000000000000e+01   1.68704889917316e+00
+  1.38000000000000e+02  4.80000000000000e+01   1.63366876022405e+00
   1.38000000000000e+02  5.40000000000000e+01   1.57916772922106e+00
   1.38000000000000e+02  6.00000000000000e+01   1.52968986792950e+00
   1.38000000000000e+02  6.60000000000000e+01   1.48844353691738e+00
   1.38000000000000e+02  7.20000000000000e+01   1.45594256663723e+00
-  1.38000000000000e+02  7.80000000000000e+01   1.43117980548763e+00
-  1.38000000000000e+02  8.40000000000000e+01   1.41262248720431e+00
-  1.38000000000000e+02  9.00000000000000e+01   1.39877252907817e+00
+  1.38000000000000e+02  7.80000000000000e+01   1.43117980548764e+00
+  1.38000000000000e+02  8.40000000000000e+01   1.41262248720432e+00
+  1.38000000000000e+02  9.00000000000000e+01   1.39877252907818e+00
   1.38000000000000e+02  9.60000000000000e+01   1.38838883007595e+00
   1.38000000000000e+02  1.02000000000000e+02   1.38052579883538e+00
   1.38000000000000e+02  1.08000000000000e+02   1.37449568867643e+00
   1.38000000000000e+02  1.14000000000000e+02   1.36980997959002e+00
-  1.38000000000000e+02  1.20000000000000e+02   1.36612646132275e+00
+  1.38000000000000e+02  1.20000000000000e+02   1.36612646132276e+00
   1.38000000000000e+02  1.26000000000000e+02   1.36320551640793e+00
   1.38000000000000e+02  1.32000000000000e+02   1.36087900957418e+00
-  1.38000000000000e+02  1.38000000000000e+02   1.35902814892570e+00
+  1.38000000000000e+02  1.38000000000000e+02   1.35902814892571e+00
   1.38000000000000e+02  1.44000000000000e+02   1.35756868193994e+00
   1.38000000000000e+02  1.50000000000000e+02   1.35644035055318e+00
-  1.38000000000000e+02  1.56000000000000e+02   1.35560073911655e+00
+  1.38000000000000e+02  1.56000000000000e+02   1.35560073911656e+00
   1.38000000000000e+02  1.62000000000000e+02   1.35501996620911e+00
-  1.38000000000000e+02  1.68000000000000e+02   1.35467885618810e+00
-  1.38000000000000e+02  1.74000000000000e+02   1.35456624592820e+00
-  1.38000000000000e+02  1.80000000000000e+02   1.35456624592820e+00
+  1.38000000000000e+02  1.68000000000000e+02   1.35467885618811e+00
+  1.38000000000000e+02  1.74000000000000e+02   1.35456624592821e+00
+  1.38000000000000e+02  1.80000000000000e+02   1.35456624592821e+00
 
   1.44000000000000e+02  0.00000000000000e+00   1.78653533831333e+00
   1.44000000000000e+02  6.00000000000000e+00   1.78653533831333e+00
   1.44000000000000e+02  1.20000000000000e+01   1.78377899247125e+00
   1.44000000000000e+02  1.80000000000000e+01   1.77524234145115e+00
-  1.44000000000000e+02  2.40000000000000e+01   1.76020724443869e+00
-  1.44000000000000e+02  3.00000000000000e+01   1.73778514094371e+00
+  1.44000000000000e+02  2.40000000000000e+01   1.76020724443870e+00
+  1.44000000000000e+02  3.00000000000000e+01   1.73778514094372e+00
   1.44000000000000e+02  3.60000000000000e+01   1.70745444152554e+00
-  1.44000000000000e+02  4.20000000000000e+01   1.66981513599653e+00
+  1.44000000000000e+02  4.20000000000000e+01   1.66981513599654e+00
   1.44000000000000e+02  4.80000000000000e+01   1.62719762269335e+00
-  1.44000000000000e+02  5.40000000000000e+01   1.58337526698460e+00
-  1.44000000000000e+02  6.00000000000000e+01   1.54202303511570e+00
+  1.44000000000000e+02  5.40000000000000e+01   1.58337526698461e+00
+  1.44000000000000e+02  6.00000000000000e+01   1.54202303511571e+00
   1.44000000000000e+02  6.60000000000000e+01   1.50554310206026e+00
   1.44000000000000e+02  7.20000000000000e+01   1.47487884927667e+00
   1.44000000000000e+02  7.80000000000000e+01   1.44991403519487e+00
-  1.44000000000000e+02  8.40000000000000e+01   1.42997245057234e+00
-  1.44000000000000e+02  9.00000000000000e+01   1.41419256559174e+00
-  1.44000000000000e+02  9.60000000000000e+01   1.40173910121208e+00
-  1.44000000000000e+02  1.02000000000000e+02   1.39189478259706e+00
+  1.44000000000000e+02  8.40000000000000e+01   1.42997245057235e+00
+  1.44000000000000e+02  9.00000000000000e+01   1.41419256559175e+00
+  1.44000000000000e+02  9.60000000000000e+01   1.40173910121209e+00
+  1.44000000000000e+02  1.02000000000000e+02   1.39189478259707e+00
   1.44000000000000e+02  1.08000000000000e+02   1.38408233207965e+00
-  1.44000000000000e+02  1.14000000000000e+02   1.37785332128089e+00
+  1.44000000000000e+02  1.14000000000000e+02   1.37785332128090e+00
   1.44000000000000e+02  1.20000000000000e+02   1.37286740230735e+00
-  1.44000000000000e+02  1.26000000000000e+02   1.36886736351659e+00
+  1.44000000000000e+02  1.26000000000000e+02   1.36886736351660e+00
   1.44000000000000e+02  1.32000000000000e+02   1.36566083966015e+00
-  1.44000000000000e+02  1.38000000000000e+02   1.36310310313545e+00
+  1.44000000000000e+02  1.38000000000000e+02   1.36310310313546e+00
   1.44000000000000e+02  1.44000000000000e+02   1.36108596456770e+00
-  1.44000000000000e+02  1.50000000000000e+02   1.35952882837769e+00
+  1.44000000000000e+02  1.50000000000000e+02   1.35952882837770e+00
   1.44000000000000e+02  1.56000000000000e+02   1.35837247968456e+00
-  1.44000000000000e+02  1.62000000000000e+02   1.35757427962505e+00
-  1.44000000000000e+02  1.68000000000000e+02   1.35710625449481e+00
+  1.44000000000000e+02  1.62000000000000e+02   1.35757427962506e+00
+  1.44000000000000e+02  1.68000000000000e+02   1.35710625449482e+00
   1.44000000000000e+02  1.74000000000000e+02   1.35695186966030e+00
   1.44000000000000e+02  1.80000000000000e+02   1.35695186966030e+00
 
   1.50000000000000e+02  0.00000000000000e+00   1.76275202294422e+00
   1.50000000000000e+02  6.00000000000000e+00   1.76275202294422e+00
-  1.50000000000000e+02  1.20000000000000e+01   1.75996230129439e+00
+  1.50000000000000e+02  1.20000000000000e+01   1.75996230129440e+00
   1.50000000000000e+02  1.80000000000000e+01   1.75147998701406e+00
-  1.50000000000000e+02  2.40000000000000e+01   1.73703032481457e+00
-  1.50000000000000e+02  3.00000000000000e+01   1.71637182956306e+00
+  1.50000000000000e+02  2.40000000000000e+01   1.73703032481458e+00
+  1.50000000000000e+02  3.00000000000000e+01   1.71637182956307e+00
   1.50000000000000e+02  3.60000000000000e+01   1.68961077124389e+00
-  1.50000000000000e+02  4.20000000000000e+01   1.65755931107714e+00
+  1.50000000000000e+02  4.20000000000000e+01   1.65755931107715e+00
   1.50000000000000e+02  4.80000000000000e+01   1.62193158113684e+00
   1.50000000000000e+02  5.40000000000000e+01   1.58511295627074e+00
-  1.50000000000000e+02  6.00000000000000e+01   1.54948424563452e+00
-  1.50000000000000e+02  6.60000000000000e+01   1.51682720254265e+00
+  1.50000000000000e+02  6.00000000000000e+01   1.54948424563453e+00
+  1.50000000000000e+02  6.60000000000000e+01   1.51682720254266e+00
   1.50000000000000e+02  7.20000000000000e+01   1.48811594591381e+00
   1.50000000000000e+02  7.80000000000000e+01   1.46362479535516e+00
-  1.50000000000000e+02  8.40000000000000e+01   1.44316050787415e+00
-  1.50000000000000e+02  9.00000000000000e+01   1.42628607334733e+00
+  1.50000000000000e+02  8.40000000000000e+01   1.44316050787416e+00
+  1.50000000000000e+02  9.00000000000000e+01   1.42628607334734e+00
   1.50000000000000e+02  9.60000000000000e+01   1.41248027377595e+00
   1.50000000000000e+02  1.02000000000000e+02   1.40123209647544e+00
   1.50000000000000e+02  1.08000000000000e+02   1.39208524648621e+00
   1.50000000000000e+02  1.14000000000000e+02   1.38465397763903e+00
-  1.50000000000000e+02  1.20000000000000e+02   1.37862208795042e+00
+  1.50000000000000e+02  1.20000000000000e+02   1.37862208795043e+00
   1.50000000000000e+02  1.26000000000000e+02   1.37373595936907e+00
   1.50000000000000e+02  1.32000000000000e+02   1.36979369025996e+00
   1.50000000000000e+02  1.38000000000000e+02   1.36663731943262e+00
-  1.50000000000000e+02  1.44000000000000e+02   1.36414316515720e+00
+  1.50000000000000e+02  1.44000000000000e+02   1.36414316515721e+00
   1.50000000000000e+02  1.50000000000000e+02   1.36221657672704e+00
   1.50000000000000e+02  1.56000000000000e+02   1.36078574462340e+00
   1.50000000000000e+02  1.62000000000000e+02   1.35979861083960e+00
   1.50000000000000e+02  1.68000000000000e+02   1.35921999047862e+00
-  1.50000000000000e+02  1.74000000000000e+02   1.35902918675405e+00
-  1.50000000000000e+02  1.80000000000000e+02   1.35902918675405e+00
+  1.50000000000000e+02  1.74000000000000e+02   1.35902918675406e+00
+  1.50000000000000e+02  1.80000000000000e+02   1.35902918675406e+00
 
   1.56000000000000e+02  0.00000000000000e+00   1.74454823789617e+00
   1.56000000000000e+02  6.00000000000000e+00   1.74454823789617e+00
-  1.56000000000000e+02  1.20000000000000e+01   1.74183818393785e+00
+  1.56000000000000e+02  1.20000000000000e+01   1.74183818393786e+00
   1.56000000000000e+02  1.80000000000000e+01   1.73368483463344e+00
   1.56000000000000e+02  2.40000000000000e+01   1.72006230026558e+00
-  1.56000000000000e+02  3.00000000000000e+01   1.70106065154406e+00
+  1.56000000000000e+02  3.00000000000000e+01   1.70106065154407e+00
   1.56000000000000e+02  3.60000000000000e+01   1.67705713509869e+00
   1.56000000000000e+02  4.20000000000000e+01   1.64887960599834e+00
-  1.56000000000000e+02  4.80000000000000e+01   1.61785659660087e+00
+  1.56000000000000e+02  4.80000000000000e+01   1.61785659660088e+00
   1.56000000000000e+02  5.40000000000000e+01   1.58566094990618e+00
   1.56000000000000e+02  6.00000000000000e+01   1.55397390686527e+00
   1.56000000000000e+02  6.60000000000000e+01   1.52416530271534e+00
-  1.56000000000000e+02  7.20000000000000e+01   1.49713284954038e+00
-  1.56000000000000e+02  7.80000000000000e+01   1.47330846270622e+00
+  1.56000000000000e+02  7.20000000000000e+01   1.49713284954039e+00
+  1.56000000000000e+02  7.80000000000000e+01   1.47330846270623e+00
   1.56000000000000e+02  8.40000000000000e+01   1.45275854392423e+00
   1.56000000000000e+02  9.00000000000000e+01   1.43531083172668e+00
-  1.56000000000000e+02  9.60000000000000e+01   1.42066400151417e+00
+  1.56000000000000e+02  9.60000000000000e+01   1.42066400151418e+00
   1.56000000000000e+02  1.02000000000000e+02   1.40846797013864e+00
   1.56000000000000e+02  1.08000000000000e+02   1.39837263034925e+00
-  1.56000000000000e+02  1.14000000000000e+02   1.39005491852514e+00
-  1.56000000000000e+02  1.20000000000000e+02   1.38323135635113e+00
-  1.56000000000000e+02  1.26000000000000e+02   1.37766033338936e+00
-  1.56000000000000e+02  1.32000000000000e+02   1.37314106846544e+00
+  1.56000000000000e+02  1.14000000000000e+02   1.39005491852515e+00
+  1.56000000000000e+02  1.20000000000000e+02   1.38323135635114e+00
+  1.56000000000000e+02  1.26000000000000e+02   1.37766033338937e+00
+  1.56000000000000e+02  1.32000000000000e+02   1.37314106846545e+00
   1.56000000000000e+02  1.38000000000000e+02   1.36950926535826e+00
   1.56000000000000e+02  1.44000000000000e+02   1.36663317736491e+00
   1.56000000000000e+02  1.50000000000000e+02   1.36440852195539e+00
@@ -866,130 +866,130 @@
   1.56000000000000e+02  1.74000000000000e+02   1.36072540948063e+00
   1.56000000000000e+02  1.80000000000000e+02   1.36072540948063e+00
 
-  1.62000000000000e+02  0.00000000000000e+00   1.73176497653347e+00
-  1.62000000000000e+02  6.00000000000000e+00   1.73176497653347e+00
-  1.62000000000000e+02  1.20000000000000e+01   1.72915717316904e+00
+  1.62000000000000e+02  0.00000000000000e+00   1.73176497653348e+00
+  1.62000000000000e+02  6.00000000000000e+00   1.73176497653348e+00
+  1.62000000000000e+02  1.20000000000000e+01   1.72915717316905e+00
   1.62000000000000e+02  1.80000000000000e+01   1.72135909199547e+00
-  1.62000000000000e+02  2.40000000000000e+01   1.70847377608440e+00
-  1.62000000000000e+02  3.00000000000000e+01   1.69075108629479e+00
+  1.62000000000000e+02  2.40000000000000e+01   1.70847377608441e+00
+  1.62000000000000e+02  3.00000000000000e+01   1.69075108629480e+00
   1.62000000000000e+02  3.60000000000000e+01   1.66867704207436e+00
   1.62000000000000e+02  4.20000000000000e+01   1.64304520757314e+00
-  1.62000000000000e+02  4.80000000000000e+01   1.61495446126065e+00
+  1.62000000000000e+02  4.80000000000000e+01   1.61495446126066e+00
   1.62000000000000e+02  5.40000000000000e+01   1.58570049147783e+00
   1.62000000000000e+02  6.00000000000000e+01   1.55658539215915e+00
-  1.62000000000000e+02  6.60000000000000e+01   1.52872703057207e+00
+  1.62000000000000e+02  6.60000000000000e+01   1.52872703057208e+00
   1.62000000000000e+02  7.20000000000000e+01   1.50294158475258e+00
   1.62000000000000e+02  7.80000000000000e+01   1.47971761880020e+00
   1.62000000000000e+02  8.40000000000000e+01   1.45925447704814e+00
-  1.62000000000000e+02  9.00000000000000e+01   1.44153445321861e+00
+  1.62000000000000e+02  9.00000000000000e+01   1.44153445321862e+00
   1.62000000000000e+02  9.60000000000000e+01   1.42639699455142e+00
-  1.62000000000000e+02  1.02000000000000e+02   1.41360334920721e+00
+  1.62000000000000e+02  1.02000000000000e+02   1.41360334920722e+00
   1.62000000000000e+02  1.08000000000000e+02   1.40288226422753e+00
   1.62000000000000e+02  1.14000000000000e+02   1.39396195402491e+00
-  1.62000000000000e+02  1.20000000000000e+02   1.38658791120567e+00
+  1.62000000000000e+02  1.20000000000000e+02   1.38658791120568e+00
   1.62000000000000e+02  1.26000000000000e+02   1.38053309980950e+00
-  1.62000000000000e+02  1.32000000000000e+02   1.37560086820299e+00
+  1.62000000000000e+02  1.32000000000000e+02   1.37560086820300e+00
   1.62000000000000e+02  1.38000000000000e+02   1.37162571095859e+00
   1.62000000000000e+02  1.44000000000000e+02   1.36847172623033e+00
-  1.62000000000000e+02  1.50000000000000e+02   1.36602902183140e+00
-  1.62000000000000e+02  1.56000000000000e+02   1.36421260954964e+00
-  1.62000000000000e+02  1.62000000000000e+02   1.36295866056814e+00
-  1.62000000000000e+02  1.68000000000000e+02   1.36222339525006e+00
+  1.62000000000000e+02  1.50000000000000e+02   1.36602902183141e+00
+  1.62000000000000e+02  1.56000000000000e+02   1.36421260954965e+00
+  1.62000000000000e+02  1.62000000000000e+02   1.36295866056815e+00
+  1.62000000000000e+02  1.68000000000000e+02   1.36222339525007e+00
   1.62000000000000e+02  1.74000000000000e+02   1.36198105641291e+00
   1.62000000000000e+02  1.80000000000000e+02   1.36198105641291e+00
 
   1.68000000000000e+02  0.00000000000000e+00   1.72419789148310e+00
   1.68000000000000e+02  6.00000000000000e+00   1.72419789148310e+00
   1.68000000000000e+02  1.20000000000000e+01   1.72166652368694e+00
-  1.68000000000000e+02  1.80000000000000e+01   1.71412069358481e+00
-  1.68000000000000e+02  2.40000000000000e+01   1.70172315478141e+00
+  1.68000000000000e+02  1.80000000000000e+01   1.71412069358482e+00
+  1.68000000000000e+02  2.40000000000000e+01   1.70172315478142e+00
   1.68000000000000e+02  3.00000000000000e+01   1.68479275318652e+00
-  1.68000000000000e+02  3.60000000000000e+01   1.66385457328460e+00
+  1.68000000000000e+02  3.60000000000000e+01   1.66385457328461e+00
   1.68000000000000e+02  4.20000000000000e+01   1.63966965512803e+00
-  1.68000000000000e+02  4.80000000000000e+01   1.61321544192742e+00
-  1.68000000000000e+02  5.40000000000000e+01   1.58560149864076e+00
+  1.68000000000000e+02  4.80000000000000e+01   1.61321544192743e+00
+  1.68000000000000e+02  5.40000000000000e+01   1.58560149864077e+00
   1.68000000000000e+02  6.00000000000000e+01   1.55794032766440e+00
   1.68000000000000e+02  6.60000000000000e+01   1.53121549042263e+00
-  1.68000000000000e+02  7.20000000000000e+01   1.50618903671382e+00
+  1.68000000000000e+02  7.20000000000000e+01   1.50618903671383e+00
   1.68000000000000e+02  7.80000000000000e+01   1.48336596887638e+00
-  1.68000000000000e+02  8.40000000000000e+01   1.46300748331784e+00
+  1.68000000000000e+02  8.40000000000000e+01   1.46300748331785e+00
   1.68000000000000e+02  9.00000000000000e+01   1.44517539065187e+00
   1.68000000000000e+02  9.60000000000000e+01   1.42978641168951e+00
-  1.68000000000000e+02  1.02000000000000e+02   1.41666617029463e+00
+  1.68000000000000e+02  1.02000000000000e+02   1.41666617029464e+00
   1.68000000000000e+02  1.08000000000000e+02   1.40559136873019e+00
   1.68000000000000e+02  1.14000000000000e+02   1.39632276088003e+00
-  1.68000000000000e+02  1.20000000000000e+02   1.38862548982467e+00
+  1.68000000000000e+02  1.20000000000000e+02   1.38862548982468e+00
   1.68000000000000e+02  1.26000000000000e+02   1.38228323071826e+00
-  1.68000000000000e+02  1.32000000000000e+02   1.37710351189204e+00
+  1.68000000000000e+02  1.32000000000000e+02   1.37710351189205e+00
   1.68000000000000e+02  1.38000000000000e+02   1.37292137414253e+00
-  1.68000000000000e+02  1.44000000000000e+02   1.36959872627384e+00
+  1.68000000000000e+02  1.44000000000000e+02   1.36959872627385e+00
   1.68000000000000e+02  1.50000000000000e+02   1.36702343962017e+00
   1.68000000000000e+02  1.56000000000000e+02   1.36510722589965e+00
-  1.68000000000000e+02  1.62000000000000e+02   1.36378412314851e+00
-  1.68000000000000e+02  1.68000000000000e+02   1.36300807610057e+00
+  1.68000000000000e+02  1.62000000000000e+02   1.36378412314852e+00
+  1.68000000000000e+02  1.68000000000000e+02   1.36300807610058e+00
   1.68000000000000e+02  1.74000000000000e+02   1.36275237269783e+00
   1.68000000000000e+02  1.80000000000000e+02   1.36275237269783e+00
 
   1.74000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
   1.74000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
-  1.74000000000000e+02  1.20000000000000e+01   1.71919021671900e+00
+  1.74000000000000e+02  1.20000000000000e+01   1.71919021671901e+00
   1.74000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
-  1.74000000000000e+02  2.40000000000000e+01   1.69950571095206e+00
+  1.74000000000000e+02  2.40000000000000e+01   1.69950571095207e+00
   1.74000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
   1.74000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
   1.74000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
   1.74000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
   1.74000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
-  1.74000000000000e+02  6.00000000000000e+01   1.55835892433700e+00
+  1.74000000000000e+02  6.00000000000000e+01   1.55835892433701e+00
   1.74000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
-  1.74000000000000e+02  7.20000000000000e+01   1.50723324799855e+00
+  1.74000000000000e+02  7.20000000000000e+01   1.50723324799856e+00
   1.74000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
-  1.74000000000000e+02  8.40000000000000e+01   1.46423443770687e+00
-  1.74000000000000e+02  9.00000000000000e+01   1.44637305395208e+00
+  1.74000000000000e+02  8.40000000000000e+01   1.46423443770688e+00
+  1.74000000000000e+02  9.00000000000000e+01   1.44637305395209e+00
   1.74000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
-  1.74000000000000e+02  1.02000000000000e+02   1.41768350059902e+00
-  1.74000000000000e+02  1.08000000000000e+02   1.40649462304498e+00
+  1.74000000000000e+02  1.02000000000000e+02   1.41768350059903e+00
+  1.74000000000000e+02  1.08000000000000e+02   1.40649462304499e+00
   1.74000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
-  1.74000000000000e+02  1.20000000000000e+02   1.38930842813266e+00
-  1.74000000000000e+02  1.26000000000000e+02   1.38287081273079e+00
+  1.74000000000000e+02  1.20000000000000e+02   1.38930842813267e+00
+  1.74000000000000e+02  1.26000000000000e+02   1.38287081273080e+00
   1.74000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
   1.74000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
   1.74000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
-  1.74000000000000e+02  1.50000000000000e+02   1.36735862924182e+00
+  1.74000000000000e+02  1.50000000000000e+02   1.36735862924183e+00
   1.74000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
-  1.74000000000000e+02  1.62000000000000e+02   1.36406241639698e+00
-  1.74000000000000e+02  1.68000000000000e+02   1.36327273298931e+00
-  1.74000000000000e+02  1.74000000000000e+02   1.36301243491309e+00
-  1.74000000000000e+02  1.80000000000000e+02   1.36301243491309e+00
+  1.74000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
+  1.74000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
+  1.74000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
+  1.74000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
 
   1.80000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
   1.80000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
-  1.80000000000000e+02  1.20000000000000e+01   1.71919021671900e+00
+  1.80000000000000e+02  1.20000000000000e+01   1.71919021671901e+00
   1.80000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
-  1.80000000000000e+02  2.40000000000000e+01   1.69950571095206e+00
+  1.80000000000000e+02  2.40000000000000e+01   1.69950571095207e+00
   1.80000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
   1.80000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
   1.80000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
   1.80000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
   1.80000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
-  1.80000000000000e+02  6.00000000000000e+01   1.55835892433700e+00
+  1.80000000000000e+02  6.00000000000000e+01   1.55835892433701e+00
   1.80000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
-  1.80000000000000e+02  7.20000000000000e+01   1.50723324799855e+00
+  1.80000000000000e+02  7.20000000000000e+01   1.50723324799856e+00
   1.80000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
-  1.80000000000000e+02  8.40000000000000e+01   1.46423443770687e+00
-  1.80000000000000e+02  9.00000000000000e+01   1.44637305395208e+00
+  1.80000000000000e+02  8.40000000000000e+01   1.46423443770688e+00
+  1.80000000000000e+02  9.00000000000000e+01   1.44637305395209e+00
   1.80000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
-  1.80000000000000e+02  1.02000000000000e+02   1.41768350059902e+00
-  1.80000000000000e+02  1.08000000000000e+02   1.40649462304498e+00
+  1.80000000000000e+02  1.02000000000000e+02   1.41768350059903e+00
+  1.80000000000000e+02  1.08000000000000e+02   1.40649462304499e+00
   1.80000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
-  1.80000000000000e+02  1.20000000000000e+02   1.38930842813266e+00
-  1.80000000000000e+02  1.26000000000000e+02   1.38287081273079e+00
+  1.80000000000000e+02  1.20000000000000e+02   1.38930842813267e+00
+  1.80000000000000e+02  1.26000000000000e+02   1.38287081273080e+00
   1.80000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
   1.80000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
   1.80000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
-  1.80000000000000e+02  1.50000000000000e+02   1.36735862924182e+00
+  1.80000000000000e+02  1.50000000000000e+02   1.36735862924183e+00
   1.80000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
-  1.80000000000000e+02  1.62000000000000e+02   1.36406241639698e+00
-  1.80000000000000e+02  1.68000000000000e+02   1.36327273298931e+00
-  1.80000000000000e+02  1.74000000000000e+02   1.36301243491309e+00
-  1.80000000000000e+02  1.80000000000000e+02   1.36301243491309e+00
+  1.80000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
+  1.80000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
+  1.80000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
+  1.80000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
index c5235d067..140d4ff71 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
@@ -245,8 +245,8 @@ colvars:   # historyFreq = 5
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
-colvars:   # smoothing = 2
-colvars:   Kernel version of abf is in use
+colvars:   # smoothing = 0 [default]
+colvars:   Standard ABF is in use
 colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
 colvars:   # UIestimator = off [default]
@@ -310,12 +310,32 @@ colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars:   Initializing extended coordinate to colvar value.
-colvars:   Integrated in 108 steps, error: 9.94895e-07
-colvars:   Integrated in 99 steps, error: 9.71156e-07
-colvars:   Integrated in 1 steps, error: 6.89147e-07
-colvars:   Integrated in 1 steps, error: 7.42403e-07
-colvars:   Integrated in 96 steps, error: 9.18277e-07
-colvars:   Integrated in 99 steps, error: 8.40897e-07
-colvars:   Integrated in 1 steps, error: 6.75436e-07
-colvars:   Integrated in 1 steps, error: 5.78514e-07
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   Integrated in 99 steps, error: 9.71074e-07
+colvars:   Integrated in 99 steps, error: 9.71074e-07
+colvars:   Integrated in 1 steps, error: 7.42342e-07
+colvars:   Integrated in 1 steps, error: 7.42342e-07
+colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
+colvars:   Integrated in 100 steps, error: 7.8827e-07
+colvars:   Integrated in 99 steps, error: 8.42445e-07
+colvars:   Integrated in 1 steps, error: 5.33906e-07
+colvars:   Integrated in 1 steps, error: 5.79576e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
index 6a8faae33..008040a19 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
@@ -5,14 +5,14 @@ configuration {
 
 colvar {
   name angle
-  x       96.898909457323
-  extended_x       96.849888848581
-  extended_v   1.6638960416184e-05
+  x       96.898931395758
+  extended_x       96.849916617368
+  extended_v   3.7302668997095e-05
 }
 
 colvar {
   name dihedral
-  x        47.65252062078
+  x       47.624812454722
 }
 
 abf {
@@ -52,65 +52,65 @@ samples
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 5.0657117565106e-13 1.7554220860516e-11 3.6896560463588e-10 4.7038498564511e-09 3.6373430734298e-08 1.7059972573036e-07 4.8532832848808e-07 8.3744483016576e-07
- 8.7647598600902e-07 5.5639995870753e-07 2.1423844514321e-07 5.0034662726423e-08 7.0877402673262e-09 6.0898677124734e-10 3.1737386992633e-11 1.003223548069e-12
- 1.9234792490715e-14 2.2368688776653e-16 1.5778175341713e-18 6.7505048448404e-21 1.7517775137834e-23 2.7573052907699e-26 2.6324126385601e-29 1.5243555614352e-32
- 5.3540421227533e-36 1.1406186582486e-39 1.4738807089917e-43 1.1551738895428e-47 5.4915576873539e-52 1.5834592198006e-56 1.8006485873287e-11 6.2397910725024e-10
- 1.3115183545661e-08 1.6720218216402e-07 1.2929232813895e-06 6.0641064849424e-06 1.7251391533668e-05 2.9767659963394e-05 3.1155054252867e-05 1.9777690634467e-05
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@@ -600,8 +600,8 @@ z_gradient
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diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
index cc5da5b18..1340806fe 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
 # step         angle                 r_angle               ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
            0    9.68498695196423e+01  9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  2.10507660093295e-02 
-           2    9.68757080849052e+01  9.68498715581250e+01  2.15749320448638e+00 -4.09612469958285e-01   4.83727332823134e+01  1.07669729161809e-01 -3.18894946577746e-02 
-           3    9.68756317762085e+01  9.68498789543223e+01  1.39414398342801e+00 -1.16464481041080e+00   4.82565526671897e+01  1.87605210443468e-01 -9.75434679021255e-02 
-           4    9.68568909350827e+01  9.68498898126049e+01 -8.30429156831416e-01 -1.52605753572220e+00   4.81500680770300e+01  2.88816350679804e-01 -1.72415149489145e-01 
-           5    9.68299132075988e+01  9.68498986086783e+01 -3.34083930947908e+00 -1.35509885164529e+00   4.80498094719051e+01  4.14545119281037e-01 -2.57756671399583e-01 
-           6    9.68210575696120e+01  9.68498991084273e+01 -3.27731221350391e+00 -4.11629895508185e-01   4.79480856494602e+01  5.65887074011927e-01 -3.21579672005444e-02 
-           7    9.68405309243072e+01  9.68498914696090e+01 -1.60576946150879e-01  7.69482622796514e-01   4.78544713398340e+01  1.06755206852066e+00 -4.16893698778510e-01 
-           8    9.68625208274543e+01  9.68498834320292e+01  2.06766810874102e+00  8.12022186130806e-01   4.77767807708833e+01  9.39111006517998e-01 -6.65680172162838e-01 
-           9    9.68915489939709e+01  9.68498805291008e+01  4.51914148841940e+00  3.78981569742581e-01   4.77061935509448e+01  9.23039892978487e-01 -8.58996383075288e-01 
-          10    9.68989094573233e+01  9.68498888485810e+01  4.46708031875113e+00 -4.03585306609480e-01   4.76525206207795e+01  9.58550168627067e-01 -1.02498578907452e+00 
+           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
+           2    9.68757080849052e+01  9.68498715581250e+01  2.15666830315912e+00 -4.10437371285550e-01   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
+           3    9.68756317761975e+01  9.68498789522738e+01  1.42946219061576e+00 -1.12932680567192e+00   4.82565768751291e+01  1.87478270630399e-01 -9.44920267661193e-02 
+           4    9.68568909333887e+01  9.68498898962138e+01 -7.91072450092909e-01 -1.48669235332586e+00   4.81501282543815e+01  2.91835184795672e-01 -1.67450822965037e-01 
+           5    9.68299132735463e+01  9.68498988756793e+01 -3.31423829772734e+00 -1.32847786330728e+00   4.80499451039126e+01  4.19428978504454e-01 -2.51336618665928e-01 
+           6    9.68210578652899e+01  9.68498996248789e+01 -2.86570425397401e+00  0.00000000000000e+00   4.79483471630285e+01  5.72126917028861e-01  0.00000000000000e+00 
+           7    9.68405316245380e+01  9.68498932576595e+01  1.93553659975523e+00  2.86570425397401e+00   4.78551170443896e+01  1.09936517378097e+00 -1.09936517378097e+00 
+           8    9.68625228047304e+01  9.68498916969687e+01  3.15295713729819e+00  1.89793595409639e+00   4.77722438584855e+01  2.55789422459020e-01 -1.22725988501048e+00 
+           9    9.68915573201168e+01  9.68498979660334e+01  4.98620491667742e+00  8.46950241663662e-01   4.76919698172410e+01  3.67536224031333e-01 -1.34977195968759e+00 
+          10    9.68989313957585e+01  9.68499166173679e+01  4.47048533672695e+00 -3.99600987505694e-01   4.76248124547224e+01  4.86676031531444e-01 -1.47144096757045e+00 
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
index 8e78800a5..2b66e8cc7 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
@@ -2,932 +2,932 @@
 #  0.00000000000000e+00  6.00000000000000e+00         30  0
 #  0.00000000000000e+00  6.00000000000000e+00         30  0
 
-  3.00000000000000e+00  3.00000000000000e+00   0.00000000000000e+00
-  3.00000000000000e+00  9.00000000000000e+00   0.00000000000000e+00
-  3.00000000000000e+00  1.50000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  2.10000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  2.70000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  3.30000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  3.90000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  4.50000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  5.10000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  5.70000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  6.30000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  6.90000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  7.50000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  8.10000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  8.70000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  9.30000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  9.90000000000000e+01   0.00000000000000e+00
-  3.00000000000000e+00  1.05000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.11000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.17000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.23000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.29000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.35000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.41000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.47000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.53000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.59000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.65000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.71000000000000e+02   0.00000000000000e+00
-  3.00000000000000e+00  1.77000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  3.00000000000000e+00                      0
+  3.00000000000000e+00  9.00000000000000e+00                      0
+  3.00000000000000e+00  1.50000000000000e+01                      0
+  3.00000000000000e+00  2.10000000000000e+01                      0
+  3.00000000000000e+00  2.70000000000000e+01                      0
+  3.00000000000000e+00  3.30000000000000e+01                      0
+  3.00000000000000e+00  3.90000000000000e+01                      0
+  3.00000000000000e+00  4.50000000000000e+01                      0
+  3.00000000000000e+00  5.10000000000000e+01                      0
+  3.00000000000000e+00  5.70000000000000e+01                      0
+  3.00000000000000e+00  6.30000000000000e+01                      0
+  3.00000000000000e+00  6.90000000000000e+01                      0
+  3.00000000000000e+00  7.50000000000000e+01                      0
+  3.00000000000000e+00  8.10000000000000e+01                      0
+  3.00000000000000e+00  8.70000000000000e+01                      0
+  3.00000000000000e+00  9.30000000000000e+01                      0
+  3.00000000000000e+00  9.90000000000000e+01                      0
+  3.00000000000000e+00  1.05000000000000e+02                      0
+  3.00000000000000e+00  1.11000000000000e+02                      0
+  3.00000000000000e+00  1.17000000000000e+02                      0
+  3.00000000000000e+00  1.23000000000000e+02                      0
+  3.00000000000000e+00  1.29000000000000e+02                      0
+  3.00000000000000e+00  1.35000000000000e+02                      0
+  3.00000000000000e+00  1.41000000000000e+02                      0
+  3.00000000000000e+00  1.47000000000000e+02                      0
+  3.00000000000000e+00  1.53000000000000e+02                      0
+  3.00000000000000e+00  1.59000000000000e+02                      0
+  3.00000000000000e+00  1.65000000000000e+02                      0
+  3.00000000000000e+00  1.71000000000000e+02                      0
+  3.00000000000000e+00  1.77000000000000e+02                      0
 
-  9.00000000000000e+00  3.00000000000000e+00   0.00000000000000e+00
-  9.00000000000000e+00  9.00000000000000e+00   0.00000000000000e+00
-  9.00000000000000e+00  1.50000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  2.10000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  2.70000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  3.30000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  3.90000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  4.50000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  5.10000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  5.70000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  6.30000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  6.90000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  7.50000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  8.10000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  8.70000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  9.30000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  9.90000000000000e+01   0.00000000000000e+00
-  9.00000000000000e+00  1.05000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.11000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.17000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.23000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.29000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.35000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.41000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.47000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.53000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.59000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.65000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.71000000000000e+02   0.00000000000000e+00
-  9.00000000000000e+00  1.77000000000000e+02   0.00000000000000e+00
+  9.00000000000000e+00  3.00000000000000e+00                      0
+  9.00000000000000e+00  9.00000000000000e+00                      0
+  9.00000000000000e+00  1.50000000000000e+01                      0
+  9.00000000000000e+00  2.10000000000000e+01                      0
+  9.00000000000000e+00  2.70000000000000e+01                      0
+  9.00000000000000e+00  3.30000000000000e+01                      0
+  9.00000000000000e+00  3.90000000000000e+01                      0
+  9.00000000000000e+00  4.50000000000000e+01                      0
+  9.00000000000000e+00  5.10000000000000e+01                      0
+  9.00000000000000e+00  5.70000000000000e+01                      0
+  9.00000000000000e+00  6.30000000000000e+01                      0
+  9.00000000000000e+00  6.90000000000000e+01                      0
+  9.00000000000000e+00  7.50000000000000e+01                      0
+  9.00000000000000e+00  8.10000000000000e+01                      0
+  9.00000000000000e+00  8.70000000000000e+01                      0
+  9.00000000000000e+00  9.30000000000000e+01                      0
+  9.00000000000000e+00  9.90000000000000e+01                      0
+  9.00000000000000e+00  1.05000000000000e+02                      0
+  9.00000000000000e+00  1.11000000000000e+02                      0
+  9.00000000000000e+00  1.17000000000000e+02                      0
+  9.00000000000000e+00  1.23000000000000e+02                      0
+  9.00000000000000e+00  1.29000000000000e+02                      0
+  9.00000000000000e+00  1.35000000000000e+02                      0
+  9.00000000000000e+00  1.41000000000000e+02                      0
+  9.00000000000000e+00  1.47000000000000e+02                      0
+  9.00000000000000e+00  1.53000000000000e+02                      0
+  9.00000000000000e+00  1.59000000000000e+02                      0
+  9.00000000000000e+00  1.65000000000000e+02                      0
+  9.00000000000000e+00  1.71000000000000e+02                      0
+  9.00000000000000e+00  1.77000000000000e+02                      0
 
-  1.50000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  1.50000000000000e+01  9.00000000000000e+00   0.00000000000000e+00
-  1.50000000000000e+01  1.50000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  2.10000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  2.70000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  3.30000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  3.90000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  4.50000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  5.10000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  5.70000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  6.30000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  6.90000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  7.50000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  8.10000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  8.70000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  9.30000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
-  1.50000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.23000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.29000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.35000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.41000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.47000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.53000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.59000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.65000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
-  1.50000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
+  1.50000000000000e+01  3.00000000000000e+00                      0
+  1.50000000000000e+01  9.00000000000000e+00                      0
+  1.50000000000000e+01  1.50000000000000e+01                      0
+  1.50000000000000e+01  2.10000000000000e+01                      0
+  1.50000000000000e+01  2.70000000000000e+01                      0
+  1.50000000000000e+01  3.30000000000000e+01                      0
+  1.50000000000000e+01  3.90000000000000e+01                      0
+  1.50000000000000e+01  4.50000000000000e+01                      0
+  1.50000000000000e+01  5.10000000000000e+01                      0
+  1.50000000000000e+01  5.70000000000000e+01                      0
+  1.50000000000000e+01  6.30000000000000e+01                      0
+  1.50000000000000e+01  6.90000000000000e+01                      0
+  1.50000000000000e+01  7.50000000000000e+01                      0
+  1.50000000000000e+01  8.10000000000000e+01                      0
+  1.50000000000000e+01  8.70000000000000e+01                      0
+  1.50000000000000e+01  9.30000000000000e+01                      0
+  1.50000000000000e+01  9.90000000000000e+01                      0
+  1.50000000000000e+01  1.05000000000000e+02                      0
+  1.50000000000000e+01  1.11000000000000e+02                      0
+  1.50000000000000e+01  1.17000000000000e+02                      0
+  1.50000000000000e+01  1.23000000000000e+02                      0
+  1.50000000000000e+01  1.29000000000000e+02                      0
+  1.50000000000000e+01  1.35000000000000e+02                      0
+  1.50000000000000e+01  1.41000000000000e+02                      0
+  1.50000000000000e+01  1.47000000000000e+02                      0
+  1.50000000000000e+01  1.53000000000000e+02                      0
+  1.50000000000000e+01  1.59000000000000e+02                      0
+  1.50000000000000e+01  1.65000000000000e+02                      0
+  1.50000000000000e+01  1.71000000000000e+02                      0
+  1.50000000000000e+01  1.77000000000000e+02                      0
 
-  2.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  2.10000000000000e+01  9.00000000000000e+00   0.00000000000000e+00
-  2.10000000000000e+01  1.50000000000000e+01   0.00000000000000e+00
-  2.10000000000000e+01  2.10000000000000e+01   0.00000000000000e+00
-  2.10000000000000e+01  2.70000000000000e+01   0.00000000000000e+00
-  2.10000000000000e+01  3.30000000000000e+01   0.00000000000000e+00
-  2.10000000000000e+01  3.90000000000000e+01   0.00000000000000e+00
-  2.10000000000000e+01  4.50000000000000e+01   0.00000000000000e+00
-  2.10000000000000e+01  5.10000000000000e+01   0.00000000000000e+00
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-  2.10000000000000e+01  6.30000000000000e+01   0.00000000000000e+00
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-  2.10000000000000e+01  7.50000000000000e+01   0.00000000000000e+00
-  2.10000000000000e+01  8.10000000000000e+01   0.00000000000000e+00
-  2.10000000000000e+01  8.70000000000000e+01   0.00000000000000e+00
-  2.10000000000000e+01  9.30000000000000e+01   0.00000000000000e+00
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-  2.10000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
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-  2.10000000000000e+01  1.35000000000000e+02   0.00000000000000e+00
-  2.10000000000000e+01  1.41000000000000e+02   0.00000000000000e+00
-  2.10000000000000e+01  1.47000000000000e+02   0.00000000000000e+00
-  2.10000000000000e+01  1.53000000000000e+02   0.00000000000000e+00
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-  2.10000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
-  2.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
+  2.10000000000000e+01  3.00000000000000e+00                      0
+  2.10000000000000e+01  9.00000000000000e+00                      0
+  2.10000000000000e+01  1.50000000000000e+01                      0
+  2.10000000000000e+01  2.10000000000000e+01                      0
+  2.10000000000000e+01  2.70000000000000e+01                      0
+  2.10000000000000e+01  3.30000000000000e+01                      0
+  2.10000000000000e+01  3.90000000000000e+01                      0
+  2.10000000000000e+01  4.50000000000000e+01                      0
+  2.10000000000000e+01  5.10000000000000e+01                      0
+  2.10000000000000e+01  5.70000000000000e+01                      0
+  2.10000000000000e+01  6.30000000000000e+01                      0
+  2.10000000000000e+01  6.90000000000000e+01                      0
+  2.10000000000000e+01  7.50000000000000e+01                      0
+  2.10000000000000e+01  8.10000000000000e+01                      0
+  2.10000000000000e+01  8.70000000000000e+01                      0
+  2.10000000000000e+01  9.30000000000000e+01                      0
+  2.10000000000000e+01  9.90000000000000e+01                      0
+  2.10000000000000e+01  1.05000000000000e+02                      0
+  2.10000000000000e+01  1.11000000000000e+02                      0
+  2.10000000000000e+01  1.17000000000000e+02                      0
+  2.10000000000000e+01  1.23000000000000e+02                      0
+  2.10000000000000e+01  1.29000000000000e+02                      0
+  2.10000000000000e+01  1.35000000000000e+02                      0
+  2.10000000000000e+01  1.41000000000000e+02                      0
+  2.10000000000000e+01  1.47000000000000e+02                      0
+  2.10000000000000e+01  1.53000000000000e+02                      0
+  2.10000000000000e+01  1.59000000000000e+02                      0
+  2.10000000000000e+01  1.65000000000000e+02                      0
+  2.10000000000000e+01  1.71000000000000e+02                      0
+  2.10000000000000e+01  1.77000000000000e+02                      0
 
-  2.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  2.70000000000000e+01  9.00000000000000e+00   0.00000000000000e+00
-  2.70000000000000e+01  1.50000000000000e+01   0.00000000000000e+00
-  2.70000000000000e+01  2.10000000000000e+01   0.00000000000000e+00
-  2.70000000000000e+01  2.70000000000000e+01   0.00000000000000e+00
-  2.70000000000000e+01  3.30000000000000e+01   0.00000000000000e+00
-  2.70000000000000e+01  3.90000000000000e+01   0.00000000000000e+00
-  2.70000000000000e+01  4.50000000000000e+01   0.00000000000000e+00
-  2.70000000000000e+01  5.10000000000000e+01   0.00000000000000e+00
-  2.70000000000000e+01  5.70000000000000e+01   0.00000000000000e+00
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diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
index 3514fcafe..41d9e0fdf 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
@@ -250,486 +250,486 @@
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-  1.23000000000000e+02  1.35000000000000e+02  -3.81416955267845e-01 -2.81373256996576e-02
-  1.23000000000000e+02  1.41000000000000e+02  -3.79410324638988e-01 -2.78702897104704e-02
-  1.23000000000000e+02  1.47000000000000e+02  -3.77405184667103e-01 -2.76034520931477e-02
-  1.23000000000000e+02  1.53000000000000e+02  -3.75401630469729e-01 -2.73368255056274e-02
-  1.23000000000000e+02  1.59000000000000e+02  -3.73399756860903e-01 -2.70704225654584e-02
-  1.23000000000000e+02  1.65000000000000e+02  -3.71399658333390e-01 -2.68042558474358e-02
-  1.23000000000000e+02  1.71000000000000e+02  -3.69401429041079e-01 -2.65383378812584e-02
-  1.23000000000000e+02  1.77000000000000e+02  -3.67405162781481e-01 -2.62726811491989e-02
+  1.23000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.23000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.29000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.35000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.47000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.53000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.29000000000000e+02  3.00000000000000e+00  -4.25744805765283e-01 -3.40363343342803e-02
-  1.29000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325772e-02
-  1.29000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
-  1.29000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.29000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
-  1.29000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.29000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  1.29000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.29000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.29000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.29000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.29000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.29000000000000e+02  7.50000000000000e+01  -4.01544140931966e-01 -3.08157872242057e-02
-  1.29000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  1.29000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  1.29000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  1.29000000000000e+02  9.90000000000000e+01  -3.93482682541066e-01 -2.97429941128339e-02
-  1.29000000000000e+02  1.05000000000000e+02  -3.91469120168935e-01 -2.94750356694115e-02
-  1.29000000000000e+02  1.11000000000000e+02  -3.89456472383578e-01 -2.92071989362733e-02
-  1.29000000000000e+02  1.17000000000000e+02  -3.87444835744398e-01 -2.89394967632357e-02
-  1.29000000000000e+02  1.23000000000000e+02  -3.85434306616140e-01 -2.86719419742112e-02
-  1.29000000000000e+02  1.29000000000000e+02  -3.83424981150504e-01 -2.84045473647604e-02
-  1.29000000000000e+02  1.35000000000000e+02  -3.81416955267845e-01 -2.81373256996576e-02
-  1.29000000000000e+02  1.41000000000000e+02  -3.79410324638985e-01 -2.78702897104700e-02
-  1.29000000000000e+02  1.47000000000000e+02  -3.77405184667103e-01 -2.76034520931477e-02
-  1.29000000000000e+02  1.53000000000000e+02  -3.75401630469729e-01 -2.73368255056274e-02
-  1.29000000000000e+02  1.59000000000000e+02  -3.73399756860903e-01 -2.70704225654584e-02
-  1.29000000000000e+02  1.65000000000000e+02  -3.71399658333390e-01 -2.68042558474358e-02
-  1.29000000000000e+02  1.71000000000000e+02  -3.69401429041079e-01 -2.65383378812584e-02
-  1.29000000000000e+02  1.77000000000000e+02  -3.67405162781481e-01 -2.62726811491989e-02
+  1.29000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.23000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.29000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.35000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.47000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.53000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.35000000000000e+02  3.00000000000000e+00  -4.25744805765284e-01 -3.40363343342804e-02
-  1.35000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
-  1.35000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
-  1.35000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.35000000000000e+02  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
-  1.35000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.35000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751385e-02
-  1.35000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.35000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.35000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.35000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.35000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.35000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  1.35000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  1.35000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  1.35000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932756e-02
-  1.35000000000000e+02  9.90000000000000e+01  -3.93482682541066e-01 -2.97429941128339e-02
-  1.35000000000000e+02  1.05000000000000e+02  -3.91469120168936e-01 -2.94750356694116e-02
-  1.35000000000000e+02  1.11000000000000e+02  -3.89456472383577e-01 -2.92071989362731e-02
-  1.35000000000000e+02  1.17000000000000e+02  -3.87444835744399e-01 -2.89394967632359e-02
-  1.35000000000000e+02  1.23000000000000e+02  -3.85434306616140e-01 -2.86719419742112e-02
-  1.35000000000000e+02  1.29000000000000e+02  -3.83424981150505e-01 -2.84045473647606e-02
-  1.35000000000000e+02  1.35000000000000e+02  -3.81416955267845e-01 -2.81373256996576e-02
-  1.35000000000000e+02  1.41000000000000e+02  -3.79410324638985e-01 -2.78702897104701e-02
-  1.35000000000000e+02  1.47000000000000e+02  -3.77405184667103e-01 -2.76034520931477e-02
-  1.35000000000000e+02  1.53000000000000e+02  -3.75401630469729e-01 -2.73368255056274e-02
-  1.35000000000000e+02  1.59000000000000e+02  -3.73399756860903e-01 -2.70704225654584e-02
-  1.35000000000000e+02  1.65000000000000e+02  -3.71399658333390e-01 -2.68042558474358e-02
-  1.35000000000000e+02  1.71000000000000e+02  -3.69401429041079e-01 -2.65383378812584e-02
-  1.35000000000000e+02  1.77000000000000e+02  -3.67405162781481e-01 -2.62726811491989e-02
+  1.35000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.23000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.29000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.35000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.41000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.47000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.53000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.59000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.65000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.41000000000000e+02  3.00000000000000e+00  -4.25744805765284e-01 -3.40363343342804e-02
-  1.41000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
-  1.41000000000000e+02  1.50000000000000e+01  -4.21714210086508e-01 -3.34999555465667e-02
-  1.41000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.41000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
-  1.41000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.41000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751385e-02
-  1.41000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.41000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.41000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.41000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.41000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.41000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  1.41000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697257e-02
-  1.41000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  1.41000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.41000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.41000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.41000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
index 5ac8b1cf4..016bb45d4 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   3.90639011588794e+01
-  0.00000000000000e+00  6.00000000000000e+00   3.90639011588794e+01
-  0.00000000000000e+00  1.20000000000000e+01   3.90520901596876e+01
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-  1.68000000000000e+02  1.80000000000000e+01   4.38753437889989e-01
-  1.68000000000000e+02  2.40000000000000e+01   4.09475909550057e-01
-  1.68000000000000e+02  3.00000000000000e+01   3.74872209317406e-01
-  1.68000000000000e+02  3.60000000000000e+01   3.38834171575272e-01
-  1.68000000000000e+02  4.20000000000000e+01   3.05074230951266e-01
-  1.68000000000000e+02  4.80000000000000e+01   2.77171440695270e-01
-  1.68000000000000e+02  5.40000000000000e+01   2.58635346780530e-01
-  1.68000000000000e+02  6.00000000000000e+01   2.52921465850868e-01
-  1.68000000000000e+02  6.60000000000000e+01   2.63359480714616e-01
-  1.68000000000000e+02  7.20000000000000e+01   2.92874945846588e-01
-  1.68000000000000e+02  7.80000000000000e+01   3.43271317582509e-01
-  1.68000000000000e+02  8.40000000000000e+01   4.13801204914790e-01
-  1.68000000000000e+02  9.00000000000000e+01   4.99170817944560e-01
-  1.68000000000000e+02  9.60000000000000e+01   5.88802496165773e-01
-  1.68000000000000e+02  1.02000000000000e+02   6.71364183336102e-01
-  1.68000000000000e+02  1.08000000000000e+02   7.40290784115608e-01
-  1.68000000000000e+02  1.14000000000000e+02   7.93631252989030e-01
-  1.68000000000000e+02  1.20000000000000e+02   8.32140475165776e-01
-  1.68000000000000e+02  1.26000000000000e+02   8.57742107858414e-01
-  1.68000000000000e+02  1.32000000000000e+02   8.72684155505393e-01
-  1.68000000000000e+02  1.38000000000000e+02   8.79193534936832e-01
-  1.68000000000000e+02  1.44000000000000e+02   8.79387902939392e-01
-  1.68000000000000e+02  1.50000000000000e+02   8.75307191274111e-01
-  1.68000000000000e+02  1.56000000000000e+02   8.68965636089744e-01
-  1.68000000000000e+02  1.62000000000000e+02   8.62365440238918e-01
-  1.68000000000000e+02  1.68000000000000e+02   8.57391376762791e-01
-  1.68000000000000e+02  1.74000000000000e+02   8.55528020762812e-01
-  1.68000000000000e+02  1.80000000000000e+02   8.55528020762812e-01
+  1.68000000000000e+02  0.00000000000000e+00   2.07921273485127e+00
+  1.68000000000000e+02  6.00000000000000e+00   2.07921273485127e+00
+  1.68000000000000e+02  1.20000000000000e+01   2.07663158173947e+00
+  1.68000000000000e+02  1.80000000000000e+01   2.06904725692952e+00
+  1.68000000000000e+02  2.40000000000000e+01   2.05693816946185e+00
+  1.68000000000000e+02  3.00000000000000e+01   2.04109771039111e+00
+  1.68000000000000e+02  3.60000000000000e+01   2.02260638075523e+00
+  1.68000000000000e+02  4.20000000000000e+01   2.00275860782326e+00
+  1.68000000000000e+02  4.80000000000000e+01   1.98293180215274e+00
+  1.68000000000000e+02  5.40000000000000e+01   1.96441168802572e+00
+  1.68000000000000e+02  6.00000000000000e+01   1.94822242890372e+00
+  1.68000000000000e+02  6.60000000000000e+01   1.93501530375934e+00
+  1.68000000000000e+02  7.20000000000000e+01   1.92504809129703e+00
+  1.68000000000000e+02  7.80000000000000e+01   1.91824070564329e+00
+  1.68000000000000e+02  8.40000000000000e+01   1.91427512683606e+00
+  1.68000000000000e+02  9.00000000000000e+01   1.91269797492062e+00
+  1.68000000000000e+02  9.60000000000000e+01   1.91300827692498e+00
+  1.68000000000000e+02  1.02000000000000e+02   1.91471837382171e+00
+  1.68000000000000e+02  1.08000000000000e+02   1.91739062898885e+00
+  1.68000000000000e+02  1.14000000000000e+02   1.92065325464116e+00
+  1.68000000000000e+02  1.20000000000000e+02   1.92420371741731e+00
+  1.68000000000000e+02  1.26000000000000e+02   1.92780368898228e+00
+  1.68000000000000e+02  1.32000000000000e+02   1.93127092380264e+00
+  1.68000000000000e+02  1.38000000000000e+02   1.93446903463315e+00
+  1.68000000000000e+02  1.44000000000000e+02   1.93729845448316e+00
+  1.68000000000000e+02  1.50000000000000e+02   1.93968815436108e+00
+  1.68000000000000e+02  1.56000000000000e+02   1.94158842249212e+00
+  1.68000000000000e+02  1.62000000000000e+02   1.94296624389443e+00
+  1.68000000000000e+02  1.68000000000000e+02   1.94380043807865e+00
+  1.68000000000000e+02  1.74000000000000e+02   1.94407975227599e+00
+  1.68000000000000e+02  1.80000000000000e+02   1.94407975227599e+00
 
-  1.74000000000000e+02  0.00000000000000e+00   4.59379155388348e-01
-  1.74000000000000e+02  6.00000000000000e+00   4.59379155388348e-01
-  1.74000000000000e+02  1.20000000000000e+01   4.52787981851145e-01
-  1.74000000000000e+02  1.80000000000000e+01   4.34284365610075e-01
-  1.74000000000000e+02  2.40000000000000e+01   4.06842707220132e-01
-  1.74000000000000e+02  3.00000000000000e+01   3.74133581260114e-01
-  1.74000000000000e+02  3.60000000000000e+01   3.39945762388819e-01
-  1.74000000000000e+02  4.20000000000000e+01   3.07980251629459e-01
-  1.74000000000000e+02  4.80000000000000e+01   2.81827417463017e-01
-  1.74000000000000e+02  5.40000000000000e+01   2.64986410258555e-01
-  1.74000000000000e+02  6.00000000000000e+01   2.60847146544041e-01
-  1.74000000000000e+02  6.60000000000000e+01   2.72559257085923e-01
-  1.74000000000000e+02  7.20000000000000e+01   3.02670984147717e-01
-  1.74000000000000e+02  7.80000000000000e+01   3.52375438595299e-01
-  1.74000000000000e+02  8.40000000000000e+01   4.20287863411659e-01
-  1.74000000000000e+02  9.00000000000000e+01   5.01173845573074e-01
-  1.74000000000000e+02  9.60000000000000e+01   5.86066524132772e-01
-  1.74000000000000e+02  1.02000000000000e+02   6.65487951065380e-01
-  1.74000000000000e+02  1.08000000000000e+02   7.33157429770195e-01
-  1.74000000000000e+02  1.14000000000000e+02   7.86559846988681e-01
-  1.74000000000000e+02  1.20000000000000e+02   8.25820201202863e-01
-  1.74000000000000e+02  1.26000000000000e+02   8.52440255496262e-01
-  1.74000000000000e+02  1.32000000000000e+02   8.68457297676681e-01
-  1.74000000000000e+02  1.38000000000000e+02   8.76020774846697e-01
-  1.74000000000000e+02  1.44000000000000e+02   8.77239299241889e-01
-  1.74000000000000e+02  1.50000000000000e+02   8.74160622987663e-01
-  1.74000000000000e+02  1.56000000000000e+02   8.68789553885104e-01
-  1.74000000000000e+02  1.62000000000000e+02   8.63066510407286e-01
-  1.74000000000000e+02  1.68000000000000e+02   8.58746346255856e-01
-  1.74000000000000e+02  1.74000000000000e+02   8.57136426036270e-01
-  1.74000000000000e+02  1.80000000000000e+02   8.57136426036270e-01
+  1.74000000000000e+02  0.00000000000000e+00   2.07671062031475e+00
+  1.74000000000000e+02  6.00000000000000e+00   2.07671062031475e+00
+  1.74000000000000e+02  1.20000000000000e+01   2.07420856137026e+00
+  1.74000000000000e+02  1.80000000000000e+01   2.06686046990436e+00
+  1.74000000000000e+02  2.40000000000000e+01   2.05513895158866e+00
+  1.74000000000000e+02  3.00000000000000e+01   2.03981948043720e+00
+  1.74000000000000e+02  3.60000000000000e+01   2.02194465554742e+00
+  1.74000000000000e+02  4.20000000000000e+01   2.00274709556887e+00
+  1.74000000000000e+02  4.80000000000000e+01   1.98352609585234e+00
+  1.74000000000000e+02  5.40000000000000e+01   1.96549337544966e+00
+  1.74000000000000e+02  6.00000000000000e+01   1.94962364409325e+00
+  1.74000000000000e+02  6.60000000000000e+01   1.93655596342354e+00
+  1.74000000000000e+02  7.20000000000000e+01   1.92656938142168e+00
+  1.74000000000000e+02  7.80000000000000e+01   1.91962625868195e+00
+  1.74000000000000e+02  8.40000000000000e+01   1.91545456994909e+00
+  1.74000000000000e+02  9.00000000000000e+01   1.91364215771650e+00
+  1.74000000000000e+02  9.60000000000000e+01   1.91371821863256e+00
+  1.74000000000000e+02  1.02000000000000e+02   1.91521422186316e+00
+  1.74000000000000e+02  1.08000000000000e+02   1.91770194867576e+00
+  1.74000000000000e+02  1.14000000000000e+02   1.92081251874471e+00
+  1.74000000000000e+02  1.20000000000000e+02   1.92424200001848e+00
+  1.74000000000000e+02  1.26000000000000e+02   1.92774857662956e+00
+  1.74000000000000e+02  1.32000000000000e+02   1.93114543341756e+00
+  1.74000000000000e+02  1.38000000000000e+02   1.93429189585162e+00
+  1.74000000000000e+02  1.44000000000000e+02   1.93708414945034e+00
+  1.74000000000000e+02  1.50000000000000e+02   1.93944768653112e+00
+  1.74000000000000e+02  1.56000000000000e+02   1.94133040054453e+00
+  1.74000000000000e+02  1.62000000000000e+02   1.94269689920060e+00
+  1.74000000000000e+02  1.68000000000000e+02   1.94352502685066e+00
+  1.74000000000000e+02  1.74000000000000e+02   1.94380236921303e+00
+  1.74000000000000e+02  1.80000000000000e+02   1.94380236921303e+00
 
-  1.80000000000000e+02  0.00000000000000e+00   4.59379155388348e-01
-  1.80000000000000e+02  6.00000000000000e+00   4.59379155388348e-01
-  1.80000000000000e+02  1.20000000000000e+01   4.52787981851145e-01
-  1.80000000000000e+02  1.80000000000000e+01   4.34284365610075e-01
-  1.80000000000000e+02  2.40000000000000e+01   4.06842707220132e-01
-  1.80000000000000e+02  3.00000000000000e+01   3.74133581260114e-01
-  1.80000000000000e+02  3.60000000000000e+01   3.39945762388819e-01
-  1.80000000000000e+02  4.20000000000000e+01   3.07980251629459e-01
-  1.80000000000000e+02  4.80000000000000e+01   2.81827417463017e-01
-  1.80000000000000e+02  5.40000000000000e+01   2.64986410258555e-01
-  1.80000000000000e+02  6.00000000000000e+01   2.60847146544041e-01
-  1.80000000000000e+02  6.60000000000000e+01   2.72559257085923e-01
-  1.80000000000000e+02  7.20000000000000e+01   3.02670984147717e-01
-  1.80000000000000e+02  7.80000000000000e+01   3.52375438595299e-01
-  1.80000000000000e+02  8.40000000000000e+01   4.20287863411659e-01
-  1.80000000000000e+02  9.00000000000000e+01   5.01173845573074e-01
-  1.80000000000000e+02  9.60000000000000e+01   5.86066524132772e-01
-  1.80000000000000e+02  1.02000000000000e+02   6.65487951065380e-01
-  1.80000000000000e+02  1.08000000000000e+02   7.33157429770195e-01
-  1.80000000000000e+02  1.14000000000000e+02   7.86559846988681e-01
-  1.80000000000000e+02  1.20000000000000e+02   8.25820201202863e-01
-  1.80000000000000e+02  1.26000000000000e+02   8.52440255496262e-01
-  1.80000000000000e+02  1.32000000000000e+02   8.68457297676681e-01
-  1.80000000000000e+02  1.38000000000000e+02   8.76020774846697e-01
-  1.80000000000000e+02  1.44000000000000e+02   8.77239299241889e-01
-  1.80000000000000e+02  1.50000000000000e+02   8.74160622987663e-01
-  1.80000000000000e+02  1.56000000000000e+02   8.68789553885104e-01
-  1.80000000000000e+02  1.62000000000000e+02   8.63066510407286e-01
-  1.80000000000000e+02  1.68000000000000e+02   8.58746346255856e-01
-  1.80000000000000e+02  1.74000000000000e+02   8.57136426036270e-01
-  1.80000000000000e+02  1.80000000000000e+02   8.57136426036270e-01
+  1.80000000000000e+02  0.00000000000000e+00   2.07671062031475e+00
+  1.80000000000000e+02  6.00000000000000e+00   2.07671062031475e+00
+  1.80000000000000e+02  1.20000000000000e+01   2.07420856137026e+00
+  1.80000000000000e+02  1.80000000000000e+01   2.06686046990436e+00
+  1.80000000000000e+02  2.40000000000000e+01   2.05513895158866e+00
+  1.80000000000000e+02  3.00000000000000e+01   2.03981948043720e+00
+  1.80000000000000e+02  3.60000000000000e+01   2.02194465554742e+00
+  1.80000000000000e+02  4.20000000000000e+01   2.00274709556887e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.98352609585234e+00
+  1.80000000000000e+02  5.40000000000000e+01   1.96549337544966e+00
+  1.80000000000000e+02  6.00000000000000e+01   1.94962364409325e+00
+  1.80000000000000e+02  6.60000000000000e+01   1.93655596342354e+00
+  1.80000000000000e+02  7.20000000000000e+01   1.92656938142168e+00
+  1.80000000000000e+02  7.80000000000000e+01   1.91962625868195e+00
+  1.80000000000000e+02  8.40000000000000e+01   1.91545456994909e+00
+  1.80000000000000e+02  9.00000000000000e+01   1.91364215771650e+00
+  1.80000000000000e+02  9.60000000000000e+01   1.91371821863256e+00
+  1.80000000000000e+02  1.02000000000000e+02   1.91521422186316e+00
+  1.80000000000000e+02  1.08000000000000e+02   1.91770194867576e+00
+  1.80000000000000e+02  1.14000000000000e+02   1.92081251874471e+00
+  1.80000000000000e+02  1.20000000000000e+02   1.92424200001848e+00
+  1.80000000000000e+02  1.26000000000000e+02   1.92774857662956e+00
+  1.80000000000000e+02  1.32000000000000e+02   1.93114543341756e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.93429189585162e+00
+  1.80000000000000e+02  1.44000000000000e+02   1.93708414945034e+00
+  1.80000000000000e+02  1.50000000000000e+02   1.93944768653112e+00
+  1.80000000000000e+02  1.56000000000000e+02   1.94133040054453e+00
+  1.80000000000000e+02  1.62000000000000e+02   1.94269689920060e+00
+  1.80000000000000e+02  1.68000000000000e+02   1.94352502685066e+00
+  1.80000000000000e+02  1.74000000000000e+02   1.94380236921303e+00
+  1.80000000000000e+02  1.80000000000000e+02   1.94380236921303e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in
index e62225392..4d3bf947e 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in
@@ -63,5 +63,4 @@ abf {
     fullSamples 1
     outputFreq 5
     historyFreq 5
-    smoothing 2.0
 }

From b8dbba54a10fbd55e2618c4adeb2c22997b19bb7 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 10:11:19 +0100
Subject: [PATCH 111/160] precompute kernel parameters

---
 src/colvargrid.h | 24 +++++++++++++++++-------
 1 file changed, 17 insertions(+), 7 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 38e0d64c6..0911fd99b 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1469,9 +1469,12 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   /// Parameters for smoothing data with low sampling
   int full_samples;
   int min_samples;
-  // TOD: maybe make those class members
-  // int smoothing;
-  // int cutoff;
+  // TODO: maybe make those class members
+  cvm::real kernel_params = 0;
+  int cutoff = 0;
+  cvm::real inv_squared_smooth;
+  bool kernel_params_computed = false;
+  cvm::real const cutoff_factor = 3.72;
 
   /// Write the current grid parameters to a string
   std::string get_state_params() const override;
@@ -1646,10 +1649,17 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       std::vector<int> bin(nd, 0);
       // We process points where exp(-d^2 / 2sigma^2) > 10^-3
       // This implies distance < 3.72 * sigma
-      cvm::real inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
-      cvm::real const cutoff_factor = 3.72;
-      // TODO: make sure that this is not > min nx /2
-      cvm::real const cutoff = cutoff_factor * smoothing; // take like floor()
+      if (!kernel_params_computed) {
+        if (smoothing < 0)
+          cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
+        kernel_params = smoothing;
+        inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
+        cutoff = cutoff_factor * smoothing; // take like floor()
+        for (int i = 0; i < nd; i++) {
+          cutoff = std::min(cutoff, nx[i]/2);
+        }
+        kernel_params_computed = true;
+      }
       std::vector<int>ix_min(nd, 0);
       std::vector<int>ix_max(nd, 0);
       std::vector<int>periodic_offset(nd,0);

From c22b472bee842bbc0ada1a6bece0531afb3160aa Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 10:12:24 +0100
Subject: [PATCH 112/160] precompute kernel parameters

---
 src/colvargrid.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 0911fd99b..7503a8ac1 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1655,7 +1655,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         kernel_params = smoothing;
         inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
         cutoff = cutoff_factor * smoothing; // take like floor()
-        for (int i = 0; i < nd; i++) {
+        for (size_t i = 0; i < nd; i++) {
           cutoff = std::min(cutoff, nx[i]/2);
         }
         kernel_params_computed = true;

From 98bcbf85431d0c00ebe1fb4d2f38b162e7620923 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 18:56:30 +0100
Subject: [PATCH 113/160] finish kernel grid implementation

---
 src/colvarbias_abf.cpp |  79 ++++++++++++------------
 src/colvarbias_abf.h   |   3 +-
 src/colvargrid.h       | 132 ++++++++++++++++++++++-------------------
 3 files changed, 111 insertions(+), 103 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 384bd4bf8..0fcc73237 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -185,14 +185,13 @@ int colvarbias_abf::init(std::string const &conf)
     if (get_keyval(conf, "smoothing", smoothing) && smoothing > 0.0) {
       // Doing smoothed ABF
       cvm::log("Kernel version of abf is in use");
-      b_smoothed = true;
       weights.reset(new colvar_grid_scalar(colvars, grid_conf));
       gradients.reset(new colvar_grid_gradient(colvars, weights));
       weights->has_parent_data = true;
     } else {
+      smoothing = 0;
       // Doing standard discretized ABF
       cvm::log("Standard ABF is in use");
-      b_smoothed = false;
       samples.reset(new colvar_grid_count(colvars, grid_conf));
       gradients.reset(new colvar_grid_gradient(colvars, samples)); // Also use samples as template for sizes
       samples->has_parent_data = true;
@@ -204,7 +203,7 @@ int colvarbias_abf::init(std::string const &conf)
   gradients->min_samples = min_samples;
 
   if (shared_on) {
-    if (!b_smoothed) {
+    if (!smoothing) {
       //TODO: check this line
       local_samples.reset(new colvar_grid_count(colvars, samples));
       local_samples.reset(new colvar_grid_count(colvars, local_samples));
@@ -228,7 +227,7 @@ int colvarbias_abf::init(std::string const &conf)
 
     z_bin.assign(num_variables(), 0);
     z_position.assign(num_variables(), 0);
-    if (b_smoothed) {
+    if (smoothing) {
       z_weights.reset(new colvar_grid_scalar(colvars, weights));
       z_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
       z_weights->request_actual_value();
@@ -240,7 +239,7 @@ int colvarbias_abf::init(std::string const &conf)
     }
 
     z_gradients->request_actual_value();
-    if (b_smoothed) {
+    if (smoothing) {
       std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
       czar_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
     }
@@ -278,7 +277,7 @@ int colvarbias_abf::init(std::string const &conf)
   if (b_CZAR_estimator && shared_on && cvm::main()->proxy->replica_index() == 0) {
     // The pointers below are used for outputting CZAR data
     // Allocate grids for collected global data, on replica 0 only
-    if (b_smoothed) {
+    if (smoothing) {
       global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_weights));
       global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
@@ -302,7 +301,7 @@ int colvarbias_abf::init(std::string const &conf)
   // This used to be only if "shared" was defined,
   // but now we allow calling share externally (e.g. from Tcl).
   if (b_CZAR_estimator) {
-    if (b_smoothed) {
+    if (smoothing) {
       z_weights_in.reset(new colvar_grid_scalar(colvars, weights));
       z_gradients_in.reset(new colvar_grid_gradient(colvars, z_weights_in));
     }
@@ -312,7 +311,7 @@ int colvarbias_abf::init(std::string const &conf)
     }
 
   }
-  if (b_smoothed) {
+  if (smoothing) {
     last_weights.reset(new colvar_grid_scalar(colvars, weights));
     last_gradients.reset(new colvar_grid_gradient(colvars, last_weights));
   }
@@ -384,7 +383,7 @@ int colvarbias_abf::update()
   if (cvm::debug()) cvm::log("Updating ABF bias " + this->name);
   size_t i;
   for (i = 0; i < num_variables(); i++) {
-    if (!b_smoothed) {
+    if (!smoothing) {
       bin[i] = samples->current_bin_scalar(i);
     }
     else {
@@ -425,7 +424,7 @@ int colvarbias_abf::update()
         // get total force and subtract previous ABF force if necessary
         update_system_force();
         // cvm::log("the count is : " + cvm::to_str(samples? samples->value(bin) : weights->value(bin)) + " and we do acc_abf_force");
-        gradients->acc_abf_force(force_position, force_bin, system_force, b_smoothed, smoothing);
+        gradients->acc_force(force_position, force_bin, system_force, smoothing);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
         }
@@ -433,7 +432,7 @@ int colvarbias_abf::update()
 
       if ( z_gradients ) {
         for (i = 0; i < num_variables(); i++) {
-          if (b_smoothed) {
+          if (smoothing) {
             z_bin[i] = z_weights->current_bin_scalar(i);
             z_position[i] = (z_weights->use_actual_value[i] ? z_weights->cv[i] -> actual_value().real_value : z_weights->cv[i]->value().real_value - z_weights->lower_boundaries[i].real_value)/ z_weights->widths[i];
           }
@@ -448,7 +447,7 @@ int colvarbias_abf::update()
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
           update_system_force();
-          z_gradients->acc_abf_force(z_position, z_bin, system_force, b_smoothed, smoothing);
+          z_gradients->acc_force(z_position, z_bin, system_force, smoothing);
         }
       }
 
@@ -581,7 +580,7 @@ int colvarbias_abf::calc_biasing_force(std::vector<cvm::real> &force)
     pmf->vector_gradient_finite_diff(bin, force);
     // Calculate ramp factor that ensures smooth introduction of the force
     cvm::real coeff;
-    if (!b_smoothed) {
+    if (!smoothing) {
        coeff = static_cast<cvm::real>(samples->value(bin));
     }
     else {
@@ -641,7 +640,7 @@ int colvarbias_abf::replica_share() {
   if (!local_samples || !local_weights) {
     // We arrive here if sharing has just been enabled by a script
     // in which case local arrays have not been initialized yet
-    if (b_smoothed) {
+    if (smoothing) {
       local_samples.reset(new colvar_grid_count(colvars, weights));
       local_gradients.reset(new colvar_grid_gradient(colvars, local_weights));
       local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
@@ -656,7 +655,7 @@ int colvarbias_abf::replica_share() {
   last_gradients->delta_grid(*gradients);
   // Add the delta gradient and count to the accumulated local data
   local_gradients->add_grid(*last_gradients);
-  if (b_smoothed) {
+  if (smoothing) {
     last_weights->delta_grid(*weights);
     local_weights->add_grid(*last_weights);
   } else {
@@ -666,7 +665,7 @@ int colvarbias_abf::replica_share() {
 
 
   // Count of data items.
-  size_t samples_n = b_smoothed? weights -> raw_data_num() : samples->raw_data_num();
+  size_t samples_n = smoothing? weights -> raw_data_num() : samples->raw_data_num();
   size_t gradients_n = gradients->raw_data_num();
 
   size_t samp_start = gradients_n * sizeof(cvm::real);
@@ -689,7 +688,7 @@ int colvarbias_abf::replica_share() {
       // Combine the delta gradient and count of the other replicas
       // with Replica 0's current state (including its delta).
       gradients->add_grid(*last_gradients);
-      if (b_smoothed) {
+      if (smoothing) {
         last_weights->raw_data_in((cvm::real*)(&msg_data[samp_start]));
         weights->add_grid(*last_weights);
       }else {
@@ -701,7 +700,7 @@ int colvarbias_abf::replica_share() {
 
     // Now we must send the combined gradient to the other replicas.
     gradients->raw_data_out((cvm::real*)(&msg_data[0]));
-    if (b_smoothed)
+    if (smoothing)
       weights->raw_data_out((cvm::real*)(&msg_data[samp_start]));
     else
       samples->raw_data_out((size_t*)(&msg_data[samp_start]));
@@ -718,7 +717,7 @@ int colvarbias_abf::replica_share() {
     // All other replicas send their delta gradient and count.
     // Cast the raw char data to the gradient and samples.
     last_gradients->raw_data_out((cvm::real*)(&msg_data[0]));
-    if (b_smoothed) last_weights->raw_data_out((cvm::real*)(&msg_data[samp_start]));
+    if (smoothing) last_weights->raw_data_out((cvm::real*)(&msg_data[samp_start]));
     else last_samples->raw_data_out((size_t*)(&msg_data[samp_start]));
 
     if (proxy->replica_comm_send(msg_data, msg_total, 0) != msg_total) {
@@ -732,7 +731,7 @@ int colvarbias_abf::replica_share() {
     }
     // We sync to the combined gradient computed by Replica 0.
     gradients->raw_data_in((cvm::real*)(&msg_data[0]));
-    if (b_smoothed)
+    if (smoothing)
       weights->raw_data_in((cvm::real*)(&msg_data[samp_start]));
     else
       samples->raw_data_in((size_t*)(&msg_data[samp_start]));
@@ -746,7 +745,7 @@ int colvarbias_abf::replica_share() {
 
   // Copy the current gradient and count values into last.
   last_gradients->copy_grid(*gradients);
-  if (b_smoothed)
+  if (smoothing)
     last_weights->copy_grid(*weights);
   else
     last_samples->copy_grid(*samples);
@@ -789,7 +788,7 @@ int colvarbias_abf::replica_share_CZAR() {
 
       // since colvar_grid is derived from colvar_grid params using samples as a colvar_grid_param allows to have access
       // to all of samples' parameters
-      if (b_smoothed) {
+      if (smoothing) {
         global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
         global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_weights);
         global_czar_gradients.reset(new colvar_grid_gradient(colvars, weights));
@@ -804,7 +803,7 @@ int colvarbias_abf::replica_share_CZAR() {
 
     // Start with data from replica 0
     global_z_gradients->copy_grid(*z_gradients);
-    if (b_smoothed)
+    if (smoothing)
       global_z_weights->copy_grid(*z_weights);
     else
       global_z_samples->copy_grid(*z_samples);
@@ -820,7 +819,7 @@ int colvarbias_abf::replica_share_CZAR() {
       // Map the deltas from the others into the grids.
       // Re-use z_gradients_in, erasing its contents each time
       z_gradients_in->raw_data_in((cvm::real*)(&msg_data[0]));
-      if (b_smoothed) {
+      if (smoothing) {
         z_weights_in->raw_data_in((cvm::real*)(&msg_data[samp_start]));
         global_z_weights ->add_grid(*z_weights_in);
       } else {
@@ -834,7 +833,7 @@ int colvarbias_abf::replica_share_CZAR() {
   } else {
     // All other replicas send their current z gradient and z count.
     z_gradients->raw_data_out((cvm::real*)(&msg_data[0]));
-    if (b_smoothed)
+    if (smoothing)
       z_weights->raw_data_out((cvm::real*)(&msg_data[samp_start]));
     else
       z_samples->raw_data_out((size_t*)(&msg_data[samp_start]));
@@ -921,7 +920,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     // Update the divergence before integrating the local PMF below
     // only needs to happen here, just before output
     local_pmf->set_div();
-    if (b_smoothed) {
+    if (smoothing) {
       weights_out = local_weights.get();
       z_weights_out = z_weights.get();
     }
@@ -936,7 +935,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     gradients_out = gradients.get();
     pmf_out = pmf.get();
     // Note: outside of shared ABF, "global" CZAR grids are just the local ones
-    if (b_smoothed) {
+    if (smoothing) {
       weights_out = weights.get();
       z_weights_out = global_z_weights.get();
     }
@@ -948,9 +947,9 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     czar_gradients_out = global_czar_gradients.get();
     czar_pmf_out = global_czar_pmf.get();
   }
-  if (b_smoothed && weights_out != nullptr)
+  if (smoothing && weights_out != nullptr)
     write_grid_to_file<colvar_grid_scalar>(weights_out, prefix + ".count", close);
-  else if (!b_smoothed && samples_out != nullptr)
+  else if (!smoothing && samples_out != nullptr)
     write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close);
   write_grid_to_file<colvar_grid_gradient>(gradients_out, prefix + ".grad", close);
 
@@ -965,7 +964,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
 
   if (b_CZAR_estimator) {
     // Write eABF CZAR-related quantities
-    if (b_smoothed)
+    if (smoothing)
       write_grid_to_file<colvar_grid_scalar>(z_weights_out, prefix + ".zcount", close);
     else
       write_grid_to_file<colvar_grid_count>(z_samples_out, prefix + ".zcount", close);
@@ -977,7 +976,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (cvm::step_relative() > 0) {
       for (std::vector<int> iz_bin = czar_gradients_out->new_index();
             czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) {
-        if (b_smoothed) {
+        if (smoothing) {
           cvm::real weight = z_weights_out->value_output(iz_bin);
           czar_gradients_out->weights->set_value(iz_bin, weight);
 
@@ -1053,7 +1052,7 @@ int colvarbias_abf::read_gradients_samples()
     std::string prefix = input_prefix[i];
 
     // For user-provided files, the per-bias naming scheme may not apply
-    if (b_smoothed)
+    if (smoothing)
       err |= weights->read_multicol(prefix + ".count", "ABF samples file", true);
     else
       err |= samples->read_multicol(prefix + ".count", "ABF samples file", true);
@@ -1065,7 +1064,7 @@ int colvarbias_abf::read_gradients_samples()
     }
     if (b_CZAR_estimator) {
       // Read eABF z-averaged data for CZAR
-      if (b_smoothed)
+      if (smoothing)
         err |= z_weights->read_multicol(prefix + ".zcount", "eABF z-histogram file", true);
       else
         err |= z_samples->read_multicol(prefix + ".zcount", "eABF z-histogram file", true);
@@ -1084,7 +1083,7 @@ template <typename OST> OST & colvarbias_abf::write_state_data_template_(OST &os
   os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format
 
   write_state_data_key(os, "samples");
-  if (b_smoothed)
+  if (smoothing)
     weights->write_raw(os, 8);
   else
     samples->write_raw(os, 8);
@@ -1094,7 +1093,7 @@ template <typename OST> OST & colvarbias_abf::write_state_data_template_(OST &os
 
   if (shared_on) {
     write_state_data_key(os, "local_samples");
-    if (b_smoothed)
+    if (smoothing)
       local_weights->write_raw(os, 8);
     else
       local_samples->write_raw(os, 8);
@@ -1105,7 +1104,7 @@ template <typename OST> OST & colvarbias_abf::write_state_data_template_(OST &os
   if (b_CZAR_estimator) {
     os.setf(std::ios::fmtflags(0), std::ios::floatfield); // default floating-point format
     write_state_data_key(os, "z_samples");
-    if (b_smoothed)
+    if (smoothing)
       z_weights->write_raw(os, 8);
     else
       z_samples->write_raw(os, 8);
@@ -1140,7 +1139,7 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
   if (! read_state_data_key(is, "samples")) {
     return is;
   }
-  if (b_smoothed) {
+  if (smoothing) {
     if (! weights->read_raw(is)) {
       return is;
     }
@@ -1166,7 +1165,7 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
     if (! read_state_data_key(is, "local_samples")) {
       return is;
     }
-    if (b_smoothed){
+    if (smoothing){
       if (! local_weights->read_raw(is)) {
         return is;
       }
@@ -1189,7 +1188,7 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
     if (! read_state_data_key(is, "z_samples")) {
       return is;
     }
-    if (b_smoothed) {
+    if (smoothing) {
       if (! z_weights->read_raw(is)) {
         return is;
       }
@@ -1211,7 +1210,7 @@ template <typename IST> IST &colvarbias_abf::read_state_data_template_(IST &is)
   // reproducing the state after the last sharing step of previous run
   if (shared_on) {
     last_gradients->copy_grid(*gradients);
-    if (b_smoothed)
+    if (smoothing)
       last_weights->copy_grid(*weights);
     else
       last_samples->copy_grid(*samples);
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index eaef18264..073712ac4 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -122,8 +122,7 @@ class colvarbias_abf : public colvarbias {
   /// n-dim grid of CZAR pmf (dimension 1 to 3)
   std::shared_ptr<colvargrid_integrate>  czar_pmf;
   /// use kernel grid version of ABF ?
-  bool b_smoothed;
-  int smoothing;
+  cvm::real smoothing;
   /// Calculate system force for all colvars
   int update_system_force();
 
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 7503a8ac1..e839adf5a 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1467,13 +1467,13 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
 
   /// Parameters for smoothing data with low sampling
-  int full_samples;
-  int min_samples;
+  cvm::real full_samples;
+  cvm::real min_samples;
   // TODO: maybe make those class members
   cvm::real kernel_params = 0;
   int cutoff = 0;
   cvm::real inv_squared_smooth;
-  bool kernel_params_computed = false;
+  cvm::real smoothing_param;
   cvm::real const cutoff_factor = 3.72;
 
   /// Write the current grid parameters to a string
@@ -1589,7 +1589,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
   /// \brief Accumulate the gradient based on the force (i.e. sums the
   /// opposite of the force)
-  inline void acc_force(std::vector<int> const &ix, cvm::real const *forces, bool b_smoothed = false,
+  inline void acc_force(std::vector<int> const &ix, cvm::real const *forces,
                               cvm::real fact = 1.0) {
     for (size_t imult = 0; imult < mult; imult++) {
       data[address(ix) + imult] -= forces[imult] * fact;
@@ -1600,18 +1600,20 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     else if (weights) {
       weights->increase(ix,fact);
     }
-    // cvm::log("we increase count to " + cvm::to_str(samples ? samples->value(ix) : weights->value(ix)));
-    // cvm::log("force input : " + cvm::to_str(*forces) + " reweighted forces = " + cvm::to_str(std::vector<cvm::real>{data[address(ix)], data[address(ix) + 1]}));
   }
-  bool index_ok_two_vec(std::vector<int> const &ix, std::vector<int> const ix_min, std::vector<int> const ix_max) const
+  /// \brief Checks if a vector is between min and max coordinates
+  bool index_ok_min_max(std::vector<int> const &ix, std::vector<int> const ix_min, std::vector<int> const ix_max) const
   {
+    // TODO : add size check
     for (size_t i = 0; i < nd; i++) {
       if ( (ix[i] < ix_min[i]) || (ix[i] > ix_max[i]))
         return false;
     }
     return true;
   }
-  inline void incr_two_vec(std::vector<int> &ix, std::vector<int> const ix_min, std::vector<int> const ix_max) const
+  /// \brief Increase weight inside a rectangle block defined by ix_min and ix_max
+
+  inline void incr_min_max(std::vector<int> &ix, std::vector<int> const ix_min, std::vector<int> const ix_max) const
   {
     for (int i = ix.size()-1; i >= 0; i--) {
 
@@ -1634,68 +1636,76 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       }
     }
   }
-    /// \brief Accumulate the gradient based on the force (i.e. sums the
+  /// \brief Accumulate the gradient based on the force (i.e. sums the
   /// opposite of the force)
-  /// TODO: explain what CV value is
-  inline void acc_abf_force(std::vector<cvm::real> const &cv_value, std::vector<int> const &bin_value,
-                        cvm::real const *force,
-                        bool b_smoothed,
-                        cvm::real smoothing = 2.0) {
-
-
-
-    if (b_smoothed && weights->value(bin_value) < full_samples) {
-      cvm::real ixmin, ixmax;
-      std::vector<int> bin(nd, 0);
-      // We process points where exp(-d^2 / 2sigma^2) > 10^-3
-      // This implies distance < 3.72 * sigma
-      if (!kernel_params_computed) {
-        if (smoothing < 0)
-          cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
-        kernel_params = smoothing;
-        inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
-        cutoff = cutoff_factor * smoothing; // take like floor()
-        for (size_t i = 0; i < nd; i++) {
-          cutoff = std::min(cutoff, nx[i]/2);
-        }
-        kernel_params_computed = true;
+  /// cv_value corresponds to the grid coordinates i.e. (3.5,6.2) inside the grid of dimension nx
+  inline void acc_force(std::vector<cvm::real> const &cv_value,
+                      std::vector<int> const &bin_value,
+                      cvm::real const *force,
+                      cvm::real smoothing = 0) {
+
+  if (smoothing && weights->value(bin_value) < full_samples) {
+    if (smoothing_param!=smoothing) {
+      if (smoothing < 0)
+        cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
+      kernel_params = smoothing;
+      inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
+      cutoff = cutoff_factor * smoothing; // take like floor()
+      for (size_t i = 0; i < nd; i++) {
+        cutoff = std::min(cutoff, nx[i]/2);
       }
-      std::vector<int>ix_min(nd, 0);
-      std::vector<int>ix_max(nd, 0);
-      std::vector<int>periodic_offset(nd,0);
-      for (size_t i =0; i < nd; i++) {
-        ixmin = cv_value[i] - cutoff;
-        ixmax = cv_value[i] + cutoff;
-        int cut_ixmin = static_cast<int>(cvm::floor(std::max(ixmin,static_cast<cvm::real>(0))));
-        int cut_ixmax = static_cast<int>(cvm::floor(std::min(ixmax, static_cast<cvm::real>(nx[0]) - 1)));
+      smoothing_param = smoothing;
+    }
+    // We will use these to iterate
+    std::vector<int> ix_min(nd);
+    std::vector<int> ix_max(nd);
+    std::vector<int> current_ix(nd);
+    std::vector<int> wrapped_ix(nd);
+
+    for (size_t i = 0; i < nd; i++) {
+      // Calculate raw bounds (can be negative or > nx[i])
+      ix_min[i] = static_cast<int>(cvm::floor(cv_value[i] - cutoff));
+      ix_max[i] = static_cast<int>(cvm::floor(cv_value[i] + cutoff));
+
+      // If NOT periodic, clamp to grid boundaries
+      if (!periodic[i]) {
+        if (ix_min[i] < 0) ix_min[i] = 0;
+        if (ix_max[i] >= nx[i]) ix_max[i] = nx[i] - 1;
+      }
+      current_ix[i] = ix_min[i];
+    }
+
+    bool done = false;
+    while (!done) {
+      cvm::real dist_sq = 0;
+      for (size_t i = 0; i < nd; i++) {
+        cvm::real diff = (static_cast<cvm::real>(current_ix[i]) + 0.5) - cv_value[i];
+        dist_sq += diff * diff;
         if (periodic[i]) {
-          periodic_offset[i] = cut_ixmin - static_cast<int>(cvm::floor(ixmin)) - static_cast<int>(cvm::floor(ixmax)) + cut_ixmax;
-          cut_ixmin = cut_ixmin + periodic_offset[i];
-          cut_ixmax = cut_ixmax + periodic_offset[i];
+          wrapped_ix[i] = (current_ix[i] % (int)nx[i] + (int)nx[i]) % (int)nx[i];
+        } else {
+          wrapped_ix[i] = current_ix[i];
         }
-        ix_min[i] = cut_ixmin;
-        ix_max[i] = cut_ixmax;
       }
-      cvm::real dist = 0;
-      std::vector<bool>stop_vec(nd, false);
-      // TODO: we can parallelize here i think
-      for (std::vector<int> ix = ix_min; index_ok_two_vec(ix, ix_min, ix_max); incr_two_vec(ix, ix_min, ix_max)) {
-        dist = 0;
-        std::vector<int>ix_copy = std::vector<int>(ix);
-        for (size_t dim = 0; dim < nd; dim++) {
-            if (periodic[dim]) {
-              ix_copy[dim] = (ix_copy[dim] - periodic_offset[dim]) % nx[dim];
-            }
-          dist += std::pow(ix_copy[dim] +0.5 - cv_value[dim], 2);
+      cvm::real weight = cvm::exp(-dist_sq * inv_squared_smooth);
+      acc_force(wrapped_ix, force, weight);
+
+      for (int i = nd - 1; i >= 0; i--) {
+        if (++current_ix[i] > ix_max[i]) {
+          if (i == 0) {
+            done = true;
+            break;
+          }
+          current_ix[i] = ix_min[i];
+        } else {
+          break;
         }
-        acc_force(ix_copy, force, true, cvm::exp(-dist * inv_squared_smooth));
       }
-    } else {
-      // cvm::log("we update the force with acc_force, force = " + cvm::to_str(force[0]) + " " + cvm::to_str(force[1]));
-      acc_force(bin_value, force);
     }
+  } else {
+    acc_force(bin_value, force);
   }
-
+}
   /// \brief Return the value of the function at ix divided by its
   /// number of samples (if the count grid is defined)
   virtual cvm::real value_output(std::vector<int> const &ix,

From 9f19f923c85cc1ebe6f341f1967cbf894caf2cc4 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 19:14:54 +0100
Subject: [PATCH 114/160] add smoothing to the test

---
 .../library/036_ter_angle_dihedral_kernel_grid_eABF/test.in      | 1 +
 1 file changed, 1 insertion(+)

diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in
index 4d3bf947e..e62225392 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/test.in
@@ -63,4 +63,5 @@ abf {
     fullSamples 1
     outputFreq 5
     historyFreq 5
+    smoothing 2.0
 }

From 75dfca38d21a8dcb37b186726f1de58d4fb8b8a4 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 19:24:58 +0100
Subject: [PATCH 115/160] update test

---
 .../AutoDiff/test.colvars.out                 |   40 +-
 .../AutoDiff/test.colvars.state.stripped      |  232 +-
 .../AutoDiff/test.colvars.traj                |   20 +-
 .../AutoDiff/test.count                       | 1800 +++++++--------
 .../AutoDiff/test.grad                        |  450 ++--
 .../AutoDiff/test.pmf                         | 1922 ++++++++---------
 6 files changed, 2222 insertions(+), 2242 deletions(-)

diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
index 140d4ff71..8861ac051 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
@@ -245,8 +245,8 @@ colvars:   # historyFreq = 5
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
-colvars:   # smoothing = 0 [default]
-colvars:   Standard ABF is in use
+colvars:   # smoothing = 2
+colvars:   Kernel version of abf is in use
 colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
 colvars:   # UIestimator = off [default]
@@ -310,32 +310,12 @@ colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars:   Initializing extended coordinate to colvar value.
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   Integrated in 99 steps, error: 9.71074e-07
-colvars:   Integrated in 99 steps, error: 9.71074e-07
-colvars:   Integrated in 1 steps, error: 7.42342e-07
-colvars:   Integrated in 1 steps, error: 7.42342e-07
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   Integrated in 100 steps, error: 7.8827e-07
-colvars:   Integrated in 99 steps, error: 8.42445e-07
-colvars:   Integrated in 1 steps, error: 5.33906e-07
-colvars:   Integrated in 1 steps, error: 5.79576e-07
+colvars:   Integrated in 108 steps, error: 8.74097e-07
+colvars:   Integrated in 99 steps, error: 9.71156e-07
+colvars:   Integrated in 1 steps, error: 6.14167e-07
+colvars:   Integrated in 1 steps, error: 7.42403e-07
+colvars:   Integrated in 98 steps, error: 9.25378e-07
+colvars:   Integrated in 99 steps, error: 8.40897e-07
+colvars:   Integrated in 1 steps, error: 6.09815e-07
+colvars:   Integrated in 1 steps, error: 5.78514e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
index 008040a19..2ecaf7425 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
@@ -5,14 +5,14 @@ configuration {
 
 colvar {
   name angle
-  x       96.898931395758
-  extended_x       96.849916617368
-  extended_v   3.7302668997095e-05
+  x       96.898909457323
+  extended_x       96.849888848581
+  extended_v   1.6638960416184e-05
 }
 
 colvar {
   name dihedral
-  x       47.624812454722
+  x        47.65252062078
 }
 
 abf {
@@ -55,62 +55,62 @@ samples
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 6.2397910725024e-10
+ 1.3115183545661e-08 1.6720218216402e-07 1.2929232813895e-06 6.0641064849424e-06 1.7251391533668e-05 2.9767659963394e-05 3.1155054252867e-05 1.9777690634467e-05
+ 7.615280381929e-06 1.7785229220753e-06 2.5193951241523e-07 2.1646931804579e-08 1.1281313229151e-09 3.5660399790488e-11 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 1.3452757004998e-08 2.8275846941933e-07 3.6048167338012e-06
+ 2.7874944094342e-05 0.0001307398758171 0.00037193357214032 0.00064177965486646 0.00067169135868719 0.00042639963924113 0.00016418260693772 3.8344291372087e-05
+ 5.431721993731e-06 4.6669978223162e-07 2.4322090885036e-08 7.6882492940603e-10 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 1.7591598564813e-07 3.6975123262674e-06 4.7138656304572e-05 0.00036450879648098 0.0017096297888481
+ 0.0048636172432453 0.0083922797767632 0.0087834224145203 0.0055758468534921 0.0021469461698446 0.00050141200113805 7.1028319915304e-05 6.1028346949658e-06
+ 3.1804964510063e-07 1.0053596834989e-08 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 1.395250135476e-06 2.932624090495e-05 0.00037387288228976 0.0028910445278665 0.013559661367418 0.038575019731945 0.066562054905586
+ 0.069664341581299 0.044223957527597 0.017028167868308 0.0039768708906107 0.00056335001403843 4.8403679197013e-05 2.5225610326418e-06 7.9738531403829e-08
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 6.7119946209362e-06
+ 0.00014107690528132 0.0017985540449252 0.013907667755436 0.065230148950155 0.18556910933751 0.32020362738208 0.33512749726788 0.21274390698444
+ 0.081915757060645 0.019131147417399 0.0027100533214715 0.00023285088898632 1.2135039912609e-05 3.8359042601438e-07 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 1.9584112048118e-05 0.00041163112851926 0.0052477819083081
+ 0.040579490752402 0.19032711110502 0.5414495146643 0.93428318570221 0.97782772894772 0.62073954870908 0.2390120158586 0.055820446199812
+ 0.0079073346898286 0.00067940726385385 3.5407355753181e-05 1.1192318093072e-06 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 3.4658433521505e-05 0.00072847265518672 0.0092871149816533 0.07181441666199 0.33682607163226
+ 0.9582151063646 1.6534214879062 1.7304832231327 1.0985364222919 0.4229848175972 0.098786670491035 0.013993783992165 0.0012023619672136
+ 6.2661175677956e-05 1.9807291319984e-06 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 3.7202038109392e-05 0.00078193572895009 0.0099687022859644 0.077084922600596 0.36154595230985 1.0285391254585 5.7747671476787
+ 5.8574844929071 1.1791587124473 0.45402794370904 0.10603668737732 0.015020796743398 0.0012906040804703 6.72599194105e-05 2.1260961089677e-06
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 2.4220176068182e-05
+ 0.00050907482470409 0.0064900671255534 0.050185701979519 0.23538244318589 0.6696245683736 1.155452092985 1.2093047517945 0.76768459684455
+ 0.29559231954368 0.069034584352977 0.009779204589268 0.00084024047207816 4.3789189335915e-05 1.3841828220717e-06 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 9.5640231258706e-06 0.00020102262603551 0.0025627869881089
+ 0.019817247115338 0.092947430428102 0.26442024366575 0.45626301423387 0.47752826320621 0.30314202576096 0.11672300696688 0.027260262657797
+ 0.0038615961577276 0.00033179276994624 1.7291402766555e-05 5.4658382678387e-07 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 2.2906392511285e-06 4.8146089935344e-05 0.00061380241243503 0.0047463461238311 0.022261451026214
+ 0.063330188662484 0.10927764973876 0.11437080074227 0.072604281036958 0.027955840105076 0.0065289917034092 0.00092487477440021 7.9466301166052e-05
+ 4.1413916887134e-06 1.3091001048256e-07 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 3.3275572642816e-07 6.9940681943776e-06 8.9165619393167e-05 0.00068949043440026 0.0032338681457254 0.0091998261720325 0.01587450477122
+ 0.016614374727235 0.010547051556173 0.0040610785297121 0.00094845112605182 0.00013435436298361 1.1543880931072e-05 6.0161013966841e-07 1.9016986464971e-08
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 2.9318863856761e-08
+ 6.1624223690146e-07 7.8563175568865e-06 6.0750498252011e-05 0.00028493375880553 0.00081058996020591 0.0013986910133052 0.0014638804143862 0.00092929300416548
+ 0.0003578186611612 8.3567335528661e-05 1.1837864727863e-05 1.0171229118422e-06 5.3007429711636e-08 1.6755727786182e-09 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 1.5668286157621e-09 3.2932584827832e-08 4.1984925550944e-07
+ 3.2465657451152e-06 1.522713735001e-05 4.3318716288087e-05 7.4747408868317e-05 7.8231193900272e-05 4.9662322471552e-05 1.9122177458857e-05 4.4659197330767e-06
+ 6.3262701091533e-07 5.4356038208285e-08 2.8327686272549e-09 8.9544239850399e-11 0 0 0 0
  0 0 0 0 0 0 0 0
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- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
+ 0 0 0 5.0786538302436e-11 1.0674632591794e-09 1.3608821080797e-08 1.0523284672425e-07 4.9356616702243e-07
+ 1.4041150524349e-06 2.4228317668632e-06 2.5357537419809e-06 1.6097340940908e-06 6.1981839505009e-07 1.447564853602e-07 2.0505711727367e-08 1.7618742654193e-09
+ 9.1820197143924e-11 2.9024501602639e-12 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -204,116 +204,116 @@ gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 -0.42372982873428 -0.033768187632577
+ -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291 -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554
+ -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544 -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313
+ -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762 -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726
+ -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 -0.42372982873428 -0.033768187632577 -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291
+ -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554 -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544
+ -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313 -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762
+ -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726 -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276
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+ 0 0 0 0 0 0 -0.42372982873428 -0.033768187632577
+ -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291 -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554
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+ -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762 -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726
+ -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276 0 0 0 0
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+ -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554 -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544
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+ -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726 -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276
  0 0 0 0 0 0 0 0
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+ -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544 -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313
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+ -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276 0 0 0 0
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  0 0 0 0 0 0 0 0
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+ -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544 -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313
+ -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762 -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726
+ -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276 0 0 0 0
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+ 0 0 -0.42372982873428 -0.033768187632577 -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291
+ -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554 -0.4136472634359 -0.032426432075138 -0.40358530660948 -1.0249857890745
+ -0.78474492010273 -0.35436590266552 -0.40759508426739 -0.031621027419313 -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762
+ -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726 -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 -0.42372982873428 -0.033768187632577
+ -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291 -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554
+ -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544 -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313
+ -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762 -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726
+ -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 -0.42372982873428 -0.033768187632577 -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291
+ -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554 -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544
+ -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313 -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762
+ -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726 -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 -0.42372982873428 -0.033768187632577
+ -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291 -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554
+ -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544 -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313
+ -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762 -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726
+ -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 -0.42372982873428 -0.033768187632577 -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291
+ -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554 -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544
+ -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313 -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762
+ -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726 -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 -0.42372982873428 -0.033768187632577
+ -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291 -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554
+ -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544 -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313
+ -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762 -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726
+ -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 -0.42372982873428 -0.033768187632577 -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291
+ -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554 -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544
+ -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313 -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762
+ -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726 -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 -0.39960098750569 -1.4714409675705
- -0.77610481368606 -0.3466911048374 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 -0.42372982873428 -0.033768187632577
+ -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291 -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554
+ -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544 -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313
+ -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762 -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726
+ -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -600,8 +600,8 @@ z_gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0.077471296879457 -1.3418454811953
- -1.3284778633073 -0.25133661866593 0 0 0 0 0 0
+ 0 0 0 0 0 0 0.077135300697976 -1.3371250206546
+ -1.3284795179491 -0.2513626664464 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
index 1340806fe..cc5da5b18 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
 # step         angle                 r_angle               ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
            0    9.68498695196423e+01  9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
-           2    9.68757080849052e+01  9.68498715581250e+01  2.15666830315912e+00 -4.10437371285550e-01   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
-           3    9.68756317761975e+01  9.68498789522738e+01  1.42946219061576e+00 -1.12932680567192e+00   4.82565768751291e+01  1.87478270630399e-01 -9.44920267661193e-02 
-           4    9.68568909333887e+01  9.68498898962138e+01 -7.91072450092909e-01 -1.48669235332586e+00   4.81501282543815e+01  2.91835184795672e-01 -1.67450822965037e-01 
-           5    9.68299132735463e+01  9.68498988756793e+01 -3.31423829772734e+00 -1.32847786330728e+00   4.80499451039126e+01  4.19428978504454e-01 -2.51336618665928e-01 
-           6    9.68210578652899e+01  9.68498996248789e+01 -2.86570425397401e+00  0.00000000000000e+00   4.79483471630285e+01  5.72126917028861e-01  0.00000000000000e+00 
-           7    9.68405316245380e+01  9.68498932576595e+01  1.93553659975523e+00  2.86570425397401e+00   4.78551170443896e+01  1.09936517378097e+00 -1.09936517378097e+00 
-           8    9.68625228047304e+01  9.68498916969687e+01  3.15295713729819e+00  1.89793595409639e+00   4.77722438584855e+01  2.55789422459020e-01 -1.22725988501048e+00 
-           9    9.68915573201168e+01  9.68498979660334e+01  4.98620491667742e+00  8.46950241663662e-01   4.76919698172410e+01  3.67536224031333e-01 -1.34977195968759e+00 
-          10    9.68989313957585e+01  9.68499166173679e+01  4.47048533672695e+00 -3.99600987505694e-01   4.76248124547224e+01  4.86676031531444e-01 -1.47144096757045e+00 
+           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  2.10507660093295e-02 
+           2    9.68757080849052e+01  9.68498715581250e+01  2.15749320448638e+00 -4.09612469958285e-01   4.83727332823134e+01  1.07669729161809e-01 -3.18894946577746e-02 
+           3    9.68756317762085e+01  9.68498789543223e+01  1.39414398342801e+00 -1.16464481041080e+00   4.82565526671897e+01  1.87605210443468e-01 -9.75434679021255e-02 
+           4    9.68568909350827e+01  9.68498898126049e+01 -8.30429156831416e-01 -1.52605753572220e+00   4.81500680770300e+01  2.88816350679804e-01 -1.72415149489145e-01 
+           5    9.68299132075988e+01  9.68498986086783e+01 -3.34083930947908e+00 -1.35509885164529e+00   4.80498094719051e+01  4.14545119281037e-01 -2.57756671399583e-01 
+           6    9.68210575696120e+01  9.68498991084273e+01 -3.27731221350391e+00 -4.11629895508185e-01   4.79480856494602e+01  5.65887074011927e-01 -3.21579672005444e-02 
+           7    9.68405309243072e+01  9.68498914696090e+01 -1.60576946150879e-01  7.69482622796514e-01   4.78544713398340e+01  1.06755206852066e+00 -4.16893698778510e-01 
+           8    9.68625208274543e+01  9.68498834320292e+01  2.06766810874102e+00  8.12022186130806e-01   4.77767807708833e+01  9.39111006517998e-01 -6.65680172162838e-01 
+           9    9.68915489939709e+01  9.68498805291008e+01  4.51914148841940e+00  3.78981569742581e-01   4.77061935509448e+01  9.23039892978487e-01 -8.58996383075288e-01 
+          10    9.68989094573233e+01  9.68498888485810e+01  4.46708031875113e+00 -4.03585306609480e-01   4.76525206207795e+01  9.58550168627067e-01 -1.02498578907452e+00 
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
index 2b66e8cc7..845507141 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
@@ -2,932 +2,932 @@
 #  0.00000000000000e+00  6.00000000000000e+00         30  0
 #  0.00000000000000e+00  6.00000000000000e+00         30  0
 
-  3.00000000000000e+00  3.00000000000000e+00                      0
-  3.00000000000000e+00  9.00000000000000e+00                      0
-  3.00000000000000e+00  1.50000000000000e+01                      0
-  3.00000000000000e+00  2.10000000000000e+01                      0
-  3.00000000000000e+00  2.70000000000000e+01                      0
-  3.00000000000000e+00  3.30000000000000e+01                      0
-  3.00000000000000e+00  3.90000000000000e+01                      0
-  3.00000000000000e+00  4.50000000000000e+01                      0
-  3.00000000000000e+00  5.10000000000000e+01                      0
-  3.00000000000000e+00  5.70000000000000e+01                      0
-  3.00000000000000e+00  6.30000000000000e+01                      0
-  3.00000000000000e+00  6.90000000000000e+01                      0
-  3.00000000000000e+00  7.50000000000000e+01                      0
-  3.00000000000000e+00  8.10000000000000e+01                      0
-  3.00000000000000e+00  8.70000000000000e+01                      0
-  3.00000000000000e+00  9.30000000000000e+01                      0
-  3.00000000000000e+00  9.90000000000000e+01                      0
-  3.00000000000000e+00  1.05000000000000e+02                      0
-  3.00000000000000e+00  1.11000000000000e+02                      0
-  3.00000000000000e+00  1.17000000000000e+02                      0
-  3.00000000000000e+00  1.23000000000000e+02                      0
-  3.00000000000000e+00  1.29000000000000e+02                      0
-  3.00000000000000e+00  1.35000000000000e+02                      0
-  3.00000000000000e+00  1.41000000000000e+02                      0
-  3.00000000000000e+00  1.47000000000000e+02                      0
-  3.00000000000000e+00  1.53000000000000e+02                      0
-  3.00000000000000e+00  1.59000000000000e+02                      0
-  3.00000000000000e+00  1.65000000000000e+02                      0
-  3.00000000000000e+00  1.71000000000000e+02                      0
-  3.00000000000000e+00  1.77000000000000e+02                      0
+  3.00000000000000e+00  3.00000000000000e+00   0.00000000000000e+00
+  3.00000000000000e+00  9.00000000000000e+00   0.00000000000000e+00
+  3.00000000000000e+00  1.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  2.10000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  2.70000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  3.30000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  3.90000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  4.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  5.10000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  5.70000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  6.30000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  6.90000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  7.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  8.10000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  8.70000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  9.30000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  9.90000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  1.05000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.11000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.17000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.23000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.29000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.35000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.41000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.47000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.53000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.59000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.65000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.71000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.77000000000000e+02   0.00000000000000e+00
 
-  9.00000000000000e+00  3.00000000000000e+00                      0
-  9.00000000000000e+00  9.00000000000000e+00                      0
-  9.00000000000000e+00  1.50000000000000e+01                      0
-  9.00000000000000e+00  2.10000000000000e+01                      0
-  9.00000000000000e+00  2.70000000000000e+01                      0
-  9.00000000000000e+00  3.30000000000000e+01                      0
-  9.00000000000000e+00  3.90000000000000e+01                      0
-  9.00000000000000e+00  4.50000000000000e+01                      0
-  9.00000000000000e+00  5.10000000000000e+01                      0
-  9.00000000000000e+00  5.70000000000000e+01                      0
-  9.00000000000000e+00  6.30000000000000e+01                      0
-  9.00000000000000e+00  6.90000000000000e+01                      0
-  9.00000000000000e+00  7.50000000000000e+01                      0
-  9.00000000000000e+00  8.10000000000000e+01                      0
-  9.00000000000000e+00  8.70000000000000e+01                      0
-  9.00000000000000e+00  9.30000000000000e+01                      0
-  9.00000000000000e+00  9.90000000000000e+01                      0
-  9.00000000000000e+00  1.05000000000000e+02                      0
-  9.00000000000000e+00  1.11000000000000e+02                      0
-  9.00000000000000e+00  1.17000000000000e+02                      0
-  9.00000000000000e+00  1.23000000000000e+02                      0
-  9.00000000000000e+00  1.29000000000000e+02                      0
-  9.00000000000000e+00  1.35000000000000e+02                      0
-  9.00000000000000e+00  1.41000000000000e+02                      0
-  9.00000000000000e+00  1.47000000000000e+02                      0
-  9.00000000000000e+00  1.53000000000000e+02                      0
-  9.00000000000000e+00  1.59000000000000e+02                      0
-  9.00000000000000e+00  1.65000000000000e+02                      0
-  9.00000000000000e+00  1.71000000000000e+02                      0
-  9.00000000000000e+00  1.77000000000000e+02                      0
+  9.00000000000000e+00  3.00000000000000e+00   0.00000000000000e+00
+  9.00000000000000e+00  9.00000000000000e+00   0.00000000000000e+00
+  9.00000000000000e+00  1.50000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  2.10000000000000e+01   0.00000000000000e+00
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-  1.65000000000000e+02  1.41000000000000e+02                      0
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-  1.65000000000000e+02  1.53000000000000e+02                      0
-  1.65000000000000e+02  1.59000000000000e+02                      0
-  1.65000000000000e+02  1.65000000000000e+02                      0
-  1.65000000000000e+02  1.71000000000000e+02                      0
-  1.65000000000000e+02  1.77000000000000e+02                      0
+  1.65000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
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+  1.65000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
+  1.65000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.71000000000000e+02  3.00000000000000e+00                      0
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+  1.71000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.77000000000000e+02  3.00000000000000e+00                      0
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+  1.77000000000000e+02  1.29000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.35000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.41000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.47000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.53000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.59000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.65000000000000e+02   0.00000000000000e+00
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+  1.77000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
index 41d9e0fdf..e212e00d5 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
@@ -282,21 +282,21 @@
   5.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   5.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  5.70000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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-  5.70000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
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-  5.70000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  5.70000000000000e+01  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325772e-02
+  5.70000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
+  5.70000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  5.70000000000000e+01  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
+  5.70000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  5.70000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751385e-02
+  5.70000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  5.70000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  5.70000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  5.70000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  5.70000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  5.70000000000000e+01  7.50000000000000e+01  -4.01544140931966e-01 -3.08157872242057e-02
+  5.70000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697257e-02
+  5.70000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  5.70000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
   5.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   5.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   5.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -313,21 +313,21 @@
   5.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   6.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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+  6.30000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  6.30000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  6.30000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  6.30000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  6.30000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  6.30000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  6.30000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  6.30000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  6.30000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  6.30000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
   6.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   6.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -344,21 +344,21 @@
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-  6.90000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  6.90000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  6.90000000000000e+01  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325772e-02
+  6.90000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
+  6.90000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  6.90000000000000e+01  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
+  6.90000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  6.90000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  6.90000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  6.90000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  6.90000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  6.90000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  6.90000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  6.90000000000000e+01  7.50000000000000e+01  -4.01544140931966e-01 -3.08157872242057e-02
+  6.90000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  6.90000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  6.90000000000000e+01  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
   6.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   6.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -375,21 +375,21 @@
   6.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   7.50000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  7.50000000000000e+01  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  7.50000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
+  7.50000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  7.50000000000000e+01  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397784e-02
+  7.50000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  7.50000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  7.50000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  7.50000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  7.50000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  7.50000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  7.50000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  7.50000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  7.50000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  7.50000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  7.50000000000000e+01  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
   7.50000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   7.50000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   7.50000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -406,21 +406,21 @@
   7.50000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   8.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  8.10000000000000e+01  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  8.10000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
+  8.10000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  8.10000000000000e+01  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
+  8.10000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  8.10000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  8.10000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  8.10000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  8.10000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  8.10000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  8.10000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  8.10000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  8.10000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  8.10000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  8.10000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
   8.10000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   8.10000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.10000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -437,21 +437,21 @@
   8.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   8.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  8.70000000000000e+01  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  8.70000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
+  8.70000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  8.70000000000000e+01  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397784e-02
+  8.70000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  8.70000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  8.70000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  8.70000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  8.70000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  8.70000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  8.70000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  8.70000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  8.70000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  8.70000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  8.70000000000000e+01  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
   8.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -468,21 +468,21 @@
   8.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   9.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  9.30000000000000e+01  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  9.30000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
+  9.30000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  9.30000000000000e+01  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
+  9.30000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  9.30000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  9.30000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  9.30000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  9.30000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  9.30000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  9.30000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  9.30000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  9.30000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697257e-02
+  9.30000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  9.30000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
   9.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -499,21 +499,21 @@
   9.30000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   9.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  4.50000000000000e+01  -3.99600987505694e-01 -1.47144096757045e+00
-  9.90000000000000e+01  5.10000000000000e+01  -7.76104813686058e-01 -3.46691104837405e-01
-  9.90000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  9.90000000000000e+01  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  9.90000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
+  9.90000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  9.90000000000000e+01  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397784e-02
+  9.90000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  9.90000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  9.90000000000000e+01  4.50000000000000e+01  -4.03585306609480e-01 -1.02498578907452e+00
+  9.90000000000000e+01  5.10000000000000e+01  -7.84744920102732e-01 -3.54365902665524e-01
+  9.90000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  9.90000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  9.90000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  9.90000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  9.90000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  9.90000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  9.90000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
   9.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -530,21 +530,21 @@
   9.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.05000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.05000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  1.05000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
+  1.05000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  1.05000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397784e-02
+  1.05000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  1.05000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  1.05000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  1.05000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  1.05000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  1.05000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  1.05000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  1.05000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  1.05000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  1.05000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  1.05000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
   1.05000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -561,21 +561,21 @@
   1.05000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.11000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.11000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  1.11000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
+  1.11000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  1.11000000000000e+02  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
+  1.11000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  1.11000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  1.11000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  1.11000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  1.11000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  1.11000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  1.11000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  1.11000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  1.11000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  1.11000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  1.11000000000000e+02  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
   1.11000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -592,21 +592,21 @@
   1.11000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.17000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.17000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  1.17000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
+  1.17000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  1.17000000000000e+02  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
+  1.17000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  1.17000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  1.17000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  1.17000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  1.17000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  1.17000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  1.17000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  1.17000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  1.17000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  1.17000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  1.17000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
   1.17000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -623,21 +623,21 @@
   1.17000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.23000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  1.23000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
+  1.23000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  1.23000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
+  1.23000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  1.23000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  1.23000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  1.23000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  1.23000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  1.23000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  1.23000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  1.23000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  1.23000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697257e-02
+  1.23000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  1.23000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
   1.23000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.23000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.23000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -654,21 +654,21 @@
   1.23000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.29000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325772e-02
+  1.29000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
+  1.29000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  1.29000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
+  1.29000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  1.29000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
+  1.29000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  1.29000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  1.29000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  1.29000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  1.29000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  1.29000000000000e+02  7.50000000000000e+01  -4.01544140931966e-01 -3.08157872242057e-02
+  1.29000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  1.29000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  1.29000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
   1.29000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.29000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.29000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -685,21 +685,21 @@
   1.29000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.35000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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-  1.35000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
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-  1.35000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
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+  1.35000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
+  1.35000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  1.35000000000000e+02  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
+  1.35000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  1.35000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751385e-02
+  1.35000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  1.35000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  1.35000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  1.35000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  1.35000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  1.35000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  1.35000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
+  1.35000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  1.35000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932756e-02
   1.35000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.35000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.35000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -716,21 +716,21 @@
   1.35000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.41000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
+  1.41000000000000e+02  1.50000000000000e+01  -4.21714210086508e-01 -3.34999555465667e-02
+  1.41000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
+  1.41000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
+  1.41000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
+  1.41000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751385e-02
+  1.41000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
+  1.41000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
+  1.41000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
+  1.41000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
+  1.41000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
+  1.41000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
+  1.41000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697257e-02
+  1.41000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
+  1.41000000000000e+02  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
   1.41000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.41000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.41000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
index 016bb45d4..51f0e7c3b 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   2.39317069160552e+00
-  0.00000000000000e+00  6.00000000000000e+00   2.39317069160552e+00
-  0.00000000000000e+00  1.20000000000000e+01   2.39157825833033e+00
-  0.00000000000000e+00  1.80000000000000e+01   2.38683497346575e+00
-  0.00000000000000e+00  2.40000000000000e+01   2.37904305209492e+00
-  0.00000000000000e+00  3.00000000000000e+01   2.36837923178435e+00
-  0.00000000000000e+00  3.60000000000000e+01   2.35510056556377e+00
-  0.00000000000000e+00  4.20000000000000e+01   2.33954547249968e+00
-  0.00000000000000e+00  4.80000000000000e+01   2.32212608256918e+00
-  0.00000000000000e+00  5.40000000000000e+01   2.30331122205303e+00
-  0.00000000000000e+00  6.00000000000000e+01   2.28360003239613e+00
-  0.00000000000000e+00  6.60000000000000e+01   2.26349042911638e+00
-  0.00000000000000e+00  7.20000000000000e+01   2.24344859938958e+00
-  0.00000000000000e+00  7.80000000000000e+01   2.22388428443279e+00
-  0.00000000000000e+00  8.40000000000000e+01   2.20513489972211e+00
-  0.00000000000000e+00  9.00000000000000e+01   2.18745933388444e+00
-  0.00000000000000e+00  9.60000000000000e+01   2.17103958435741e+00
-  0.00000000000000e+00  1.02000000000000e+02   2.15598807875914e+00
-  0.00000000000000e+00  1.08000000000000e+02   2.14235952722258e+00
-  0.00000000000000e+00  1.14000000000000e+02   2.13016340926117e+00
-  0.00000000000000e+00  1.20000000000000e+02   2.11937626788527e+00
-  0.00000000000000e+00  1.26000000000000e+02   2.10995275755110e+00
-  0.00000000000000e+00  1.32000000000000e+02   2.10183471530919e+00
-  0.00000000000000e+00  1.38000000000000e+02   2.09495897586006e+00
-  0.00000000000000e+00  1.44000000000000e+02   2.08926293412163e+00
-  0.00000000000000e+00  1.50000000000000e+02   2.08468874567943e+00
-  0.00000000000000e+00  1.56000000000000e+02   2.08118604331264e+00
-  0.00000000000000e+00  1.62000000000000e+02   2.07871419322093e+00
-  0.00000000000000e+00  1.68000000000000e+02   2.07724323467953e+00
-  0.00000000000000e+00  1.74000000000000e+02   2.07675491086551e+00
-  0.00000000000000e+00  1.80000000000000e+02   2.07675491086551e+00
+  0.00000000000000e+00  0.00000000000000e+00   2.92908122765982e+01
+  0.00000000000000e+00  6.00000000000000e+00   2.92908122765982e+01
+  0.00000000000000e+00  1.20000000000000e+01   2.92656441858326e+01
+  0.00000000000000e+00  1.80000000000000e+01   2.91900938057845e+01
+  0.00000000000000e+00  2.40000000000000e+01   2.90640899278617e+01
+  0.00000000000000e+00  3.00000000000000e+01   2.88876706019540e+01
+  0.00000000000000e+00  3.60000000000000e+01   2.86611059684858e+01
+  0.00000000000000e+00  4.20000000000000e+01   2.83849885000766e+01
+  0.00000000000000e+00  4.80000000000000e+01   2.80603157511254e+01
+  0.00000000000000e+00  5.40000000000000e+01   2.76885995850273e+01
+  0.00000000000000e+00  6.00000000000000e+01   2.72720335948598e+01
+  0.00000000000000e+00  6.60000000000000e+01   2.68137310632798e+01
+  0.00000000000000e+00  7.20000000000000e+01   2.63180247891000e+01
+  0.00000000000000e+00  7.80000000000000e+01   2.57907879727001e+01
+  0.00000000000000e+00  8.40000000000000e+01   2.52396846623119e+01
+  0.00000000000000e+00  9.00000000000000e+01   2.46742103823500e+01
+  0.00000000000000e+00  9.60000000000000e+01   2.41053651127552e+01
+  0.00000000000000e+00  1.02000000000000e+02   2.35448827951976e+01
+  0.00000000000000e+00  1.08000000000000e+02   2.30041521284359e+01
+  0.00000000000000e+00  1.14000000000000e+02   2.24931985083100e+01
+  0.00000000000000e+00  1.20000000000000e+02   2.20200545677050e+01
+  0.00000000000000e+00  1.26000000000000e+02   2.15905993202723e+01
+  0.00000000000000e+00  1.32000000000000e+02   2.12087500660070e+01
+  0.00000000000000e+00  1.38000000000000e+02   2.08768372812820e+01
+  0.00000000000000e+00  1.44000000000000e+02   2.05960275701996e+01
+  0.00000000000000e+00  1.50000000000000e+02   2.03667122416486e+01
+  0.00000000000000e+00  1.56000000000000e+02   2.01888271659000e+01
+  0.00000000000000e+00  1.62000000000000e+02   2.00620978904264e+01
+  0.00000000000000e+00  1.68000000000000e+02   1.99862146462351e+01
+  0.00000000000000e+00  1.74000000000000e+02   1.99609480390040e+01
+  0.00000000000000e+00  1.80000000000000e+02   1.99609480390040e+01
 
-  6.00000000000000e+00  0.00000000000000e+00   2.39317069160552e+00
-  6.00000000000000e+00  6.00000000000000e+00   2.39317069160552e+00
-  6.00000000000000e+00  1.20000000000000e+01   2.39157825833033e+00
-  6.00000000000000e+00  1.80000000000000e+01   2.38683497346575e+00
-  6.00000000000000e+00  2.40000000000000e+01   2.37904305209492e+00
-  6.00000000000000e+00  3.00000000000000e+01   2.36837923178435e+00
-  6.00000000000000e+00  3.60000000000000e+01   2.35510056556377e+00
-  6.00000000000000e+00  4.20000000000000e+01   2.33954547249968e+00
-  6.00000000000000e+00  4.80000000000000e+01   2.32212608256918e+00
-  6.00000000000000e+00  5.40000000000000e+01   2.30331122205303e+00
-  6.00000000000000e+00  6.00000000000000e+01   2.28360003239613e+00
-  6.00000000000000e+00  6.60000000000000e+01   2.26349042911638e+00
-  6.00000000000000e+00  7.20000000000000e+01   2.24344859938958e+00
-  6.00000000000000e+00  7.80000000000000e+01   2.22388428443279e+00
-  6.00000000000000e+00  8.40000000000000e+01   2.20513489972211e+00
-  6.00000000000000e+00  9.00000000000000e+01   2.18745933388444e+00
-  6.00000000000000e+00  9.60000000000000e+01   2.17103958435741e+00
-  6.00000000000000e+00  1.02000000000000e+02   2.15598807875914e+00
-  6.00000000000000e+00  1.08000000000000e+02   2.14235952722258e+00
-  6.00000000000000e+00  1.14000000000000e+02   2.13016340926117e+00
-  6.00000000000000e+00  1.20000000000000e+02   2.11937626788527e+00
-  6.00000000000000e+00  1.26000000000000e+02   2.10995275755110e+00
-  6.00000000000000e+00  1.32000000000000e+02   2.10183471530919e+00
-  6.00000000000000e+00  1.38000000000000e+02   2.09495897586006e+00
-  6.00000000000000e+00  1.44000000000000e+02   2.08926293412163e+00
-  6.00000000000000e+00  1.50000000000000e+02   2.08468874567943e+00
-  6.00000000000000e+00  1.56000000000000e+02   2.08118604331264e+00
-  6.00000000000000e+00  1.62000000000000e+02   2.07871419322093e+00
-  6.00000000000000e+00  1.68000000000000e+02   2.07724323467953e+00
-  6.00000000000000e+00  1.74000000000000e+02   2.07675491086551e+00
-  6.00000000000000e+00  1.80000000000000e+02   2.07675491086551e+00
+  6.00000000000000e+00  0.00000000000000e+00   2.92908122765982e+01
+  6.00000000000000e+00  6.00000000000000e+00   2.92908122765982e+01
+  6.00000000000000e+00  1.20000000000000e+01   2.92656441858326e+01
+  6.00000000000000e+00  1.80000000000000e+01   2.91900938057845e+01
+  6.00000000000000e+00  2.40000000000000e+01   2.90640899278617e+01
+  6.00000000000000e+00  3.00000000000000e+01   2.88876706019540e+01
+  6.00000000000000e+00  3.60000000000000e+01   2.86611059684858e+01
+  6.00000000000000e+00  4.20000000000000e+01   2.83849885000766e+01
+  6.00000000000000e+00  4.80000000000000e+01   2.80603157511254e+01
+  6.00000000000000e+00  5.40000000000000e+01   2.76885995850273e+01
+  6.00000000000000e+00  6.00000000000000e+01   2.72720335948598e+01
+  6.00000000000000e+00  6.60000000000000e+01   2.68137310632798e+01
+  6.00000000000000e+00  7.20000000000000e+01   2.63180247891000e+01
+  6.00000000000000e+00  7.80000000000000e+01   2.57907879727001e+01
+  6.00000000000000e+00  8.40000000000000e+01   2.52396846623119e+01
+  6.00000000000000e+00  9.00000000000000e+01   2.46742103823500e+01
+  6.00000000000000e+00  9.60000000000000e+01   2.41053651127552e+01
+  6.00000000000000e+00  1.02000000000000e+02   2.35448827951976e+01
+  6.00000000000000e+00  1.08000000000000e+02   2.30041521284359e+01
+  6.00000000000000e+00  1.14000000000000e+02   2.24931985083100e+01
+  6.00000000000000e+00  1.20000000000000e+02   2.20200545677050e+01
+  6.00000000000000e+00  1.26000000000000e+02   2.15905993202723e+01
+  6.00000000000000e+00  1.32000000000000e+02   2.12087500660070e+01
+  6.00000000000000e+00  1.38000000000000e+02   2.08768372812820e+01
+  6.00000000000000e+00  1.44000000000000e+02   2.05960275701996e+01
+  6.00000000000000e+00  1.50000000000000e+02   2.03667122416486e+01
+  6.00000000000000e+00  1.56000000000000e+02   2.01888271659000e+01
+  6.00000000000000e+00  1.62000000000000e+02   2.00620978904264e+01
+  6.00000000000000e+00  1.68000000000000e+02   1.99862146462351e+01
+  6.00000000000000e+00  1.74000000000000e+02   1.99609480390040e+01
+  6.00000000000000e+00  1.80000000000000e+02   1.99609480390040e+01
 
-  1.20000000000000e+01  0.00000000000000e+00   2.39476244923646e+00
-  1.20000000000000e+01  6.00000000000000e+00   2.39476244923646e+00
-  1.20000000000000e+01  1.20000000000000e+01   2.39315354380256e+00
-  1.20000000000000e+01  1.80000000000000e+01   2.38835920221762e+00
-  1.20000000000000e+01  2.40000000000000e+01   2.38047906330041e+00
-  1.20000000000000e+01  3.00000000000000e+01   2.36968707126313e+00
-  1.20000000000000e+01  3.60000000000000e+01   2.35623943027418e+00
-  1.20000000000000e+01  4.20000000000000e+01   2.34047803610422e+00
-  1.20000000000000e+01  4.80000000000000e+01   2.32282406437006e+00
-  1.20000000000000e+01  5.40000000000000e+01   2.30375961599139e+00
-  1.20000000000000e+01  6.00000000000000e+01   2.28379941419011e+00
-  1.20000000000000e+01  6.60000000000000e+01   2.26345669575643e+00
-  1.20000000000000e+01  7.20000000000000e+01   2.24320993113865e+00
-  1.20000000000000e+01  7.80000000000000e+01   2.22347678101415e+00
-  1.20000000000000e+01  8.40000000000000e+01   2.20459808435092e+00
-  1.20000000000000e+01  9.00000000000000e+01   2.18683162842842e+00
-  1.20000000000000e+01  9.60000000000000e+01   2.17035552070401e+00
-  1.20000000000000e+01  1.02000000000000e+02   2.15527673361350e+00
-  1.20000000000000e+01  1.08000000000000e+02   2.14164348927094e+00
-  1.20000000000000e+01  1.14000000000000e+02   2.12945901272928e+00
-  1.20000000000000e+01  1.20000000000000e+02   2.11869439850625e+00
-  1.20000000000000e+01  1.26000000000000e+02   2.10929962698604e+00
-  1.20000000000000e+01  1.32000000000000e+02   2.10121310774282e+00
-  1.20000000000000e+01  1.38000000000000e+02   2.09436862046686e+00
-  1.20000000000000e+01  1.44000000000000e+02   2.08870178965646e+00
-  1.20000000000000e+01  1.50000000000000e+02   2.08415284030986e+00
-  1.20000000000000e+01  1.56000000000000e+02   2.08067076812633e+00
-  1.20000000000000e+01  1.62000000000000e+02   2.07821386176111e+00
-  1.20000000000000e+01  1.68000000000000e+02   2.07675207703138e+00
-  1.20000000000000e+01  1.74000000000000e+02   2.07626680709939e+00
-  1.20000000000000e+01  1.80000000000000e+02   2.07626680709939e+00
+  1.20000000000000e+01  0.00000000000000e+00   2.93159798186991e+01
+  1.20000000000000e+01  6.00000000000000e+00   2.93159798186991e+01
+  1.20000000000000e+01  1.20000000000000e+01   2.92908349522312e+01
+  1.20000000000000e+01  1.80000000000000e+01   2.92153204740434e+01
+  1.20000000000000e+01  2.40000000000000e+01   2.90892976603017e+01
+  1.20000000000000e+01  3.00000000000000e+01   2.89127436510335e+01
+  1.20000000000000e+01  3.60000000000000e+01   2.86858827914090e+01
+  1.20000000000000e+01  4.20000000000000e+01   2.84092665264229e+01
+  1.20000000000000e+01  4.80000000000000e+01   2.80838371758712e+01
+  1.20000000000000e+01  5.40000000000000e+01   2.77110238920046e+01
+  1.20000000000000e+01  6.00000000000000e+01   2.72929015534816e+01
+  1.20000000000000e+01  6.60000000000000e+01   2.68324329449068e+01
+  1.20000000000000e+01  7.20000000000000e+01   2.63337904019033e+01
+  1.20000000000000e+01  7.80000000000000e+01   2.58027212335107e+01
+  1.20000000000000e+01  8.40000000000000e+01   2.52468701836033e+01
+  1.20000000000000e+01  9.00000000000000e+01   2.46758960915171e+01
+  1.20000000000000e+01  9.60000000000000e+01   2.41011842980874e+01
+  1.20000000000000e+01  1.02000000000000e+02   2.35350071824014e+01
+  1.20000000000000e+01  1.08000000000000e+02   2.29892635833149e+01
+  1.20000000000000e+01  1.14000000000000e+02   2.24742934853165e+01
+  1.20000000000000e+01  1.20000000000000e+02   2.19982099286852e+01
+  1.20000000000000e+01  1.26000000000000e+02   2.15667958716148e+01
+  1.20000000000000e+01  1.32000000000000e+02   2.11837809758631e+01
+  1.20000000000000e+01  1.38000000000000e+02   2.08512848044337e+01
+  1.20000000000000e+01  1.44000000000000e+02   2.05702795533171e+01
+  1.20000000000000e+01  1.50000000000000e+02   2.03409963929500e+01
+  1.20000000000000e+01  1.56000000000000e+02   2.01632488447314e+01
+  1.20000000000000e+01  1.62000000000000e+02   2.00366747761813e+01
+  1.20000000000000e+01  1.68000000000000e+02   1.99609063702689e+01
+  1.20000000000000e+01  1.74000000000000e+02   1.99356815034500e+01
+  1.20000000000000e+01  1.80000000000000e+02   1.99356815034500e+01
 
-  1.80000000000000e+01  0.00000000000000e+00   2.39957159727445e+00
-  1.80000000000000e+01  6.00000000000000e+00   2.39957159727445e+00
-  1.80000000000000e+01  1.20000000000000e+01   2.39791415131887e+00
-  1.80000000000000e+01  1.80000000000000e+01   2.39296948253579e+00
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+  2.40000000000000e+01  1.80000000000000e+02   1.97340720129184e+01
 
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+  3.00000000000000e+01  1.74000000000000e+02   1.95585219271193e+01
+  3.00000000000000e+01  1.80000000000000e+02   1.95585219271193e+01
 
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+  3.60000000000000e+01  1.74000000000000e+02   1.93341809981952e+01
+  3.60000000000000e+01  1.80000000000000e+02   1.93341809981952e+01
 
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From 96c8a0f03976c41d774cac71ae8b10647917e295 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 19:58:38 +0100
Subject: [PATCH 116/160] delete unused helper function

---
 src/colvargrid.h | 34 ----------------------------------
 1 file changed, 34 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index e839adf5a..f76d92c46 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1601,41 +1601,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       weights->increase(ix,fact);
     }
   }
-  /// \brief Checks if a vector is between min and max coordinates
-  bool index_ok_min_max(std::vector<int> const &ix, std::vector<int> const ix_min, std::vector<int> const ix_max) const
-  {
-    // TODO : add size check
-    for (size_t i = 0; i < nd; i++) {
-      if ( (ix[i] < ix_min[i]) || (ix[i] > ix_max[i]))
-        return false;
-    }
-    return true;
-  }
-  /// \brief Increase weight inside a rectangle block defined by ix_min and ix_max
 
-  inline void incr_min_max(std::vector<int> &ix, std::vector<int> const ix_min, std::vector<int> const ix_max) const
-  {
-    for (int i = ix.size()-1; i >= 0; i--) {
-
-      ix[i]++;
-
-      if (ix[i] > ix_max[i]) {
-
-        if (i > 0) {
-          ix[i] = ix_min[i];
-          continue;
-        } else {
-          // this is the last iteration, a non-valid index is being
-          // set for the outer index, which will be caught by
-          // index_ok()
-          // ix[0] = ix_min[0];
-          return;
-        }
-      } else {
-        return;
-      }
-    }
-  }
   /// \brief Accumulate the gradient based on the force (i.e. sums the
   /// opposite of the force)
   /// cv_value corresponds to the grid coordinates i.e. (3.5,6.2) inside the grid of dimension nx

From 065d8c4eb3d712fc6554341c601ad186b17e5325 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 18 Dec 2025 20:00:01 +0100
Subject: [PATCH 117/160] fix copy and paste error

---
 src/colvarbias_abf.cpp | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 0fcc73237..e752491b0 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -204,9 +204,8 @@ int colvarbias_abf::init(std::string const &conf)
 
   if (shared_on) {
     if (!smoothing) {
-      //TODO: check this line
       local_samples.reset(new colvar_grid_count(colvars, samples));
-      local_samples.reset(new colvar_grid_count(colvars, local_samples));
+      local_gradients.reset(new colvar_grid_gradient(colvars, local_samples));
     }
     else {
       local_weights.reset(new colvar_grid_scalar(colvars, weights));

From ee8e80eb75c3fbfbef69c2aa6285d09a3b00904c Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 19 Dec 2025 10:17:26 +0100
Subject: [PATCH 118/160] update test

---
 .../AutoDiff/test.colvars.out                 |   22 +-
 .../AutoDiff/test.colvars.state.stripped      |   20 +-
 .../AutoDiff/test.colvars.traj                |   20 +-
 .../AutoDiff/test.count                       | 1800 +++++++--------
 .../AutoDiff/test.grad                        |   24 +-
 .../AutoDiff/test.pmf                         | 1922 ++++++++---------
 6 files changed, 1899 insertions(+), 1909 deletions(-)

diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
index f2d20ff90..c93819926 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
@@ -235,8 +235,8 @@ colvars:   # historyFreq = 5
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
-colvars:   # smoothing = 0
-colvars:   Standard ABF is in use
+colvars:   # smoothing = 0.5
+colvars:   Kernel version of abf is in use
 colvars:   # integrate = on [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
@@ -294,18 +294,8 @@ colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   Integrated in 101 steps, error: 7.52291e-07
-colvars:   Integrated in 1 steps, error: 4.93282e-07
-colvars:   ix is :{ 16, 8 } and corresponding address :976size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   ix is :{ 16, 7 } and corresponding address :974size of gradient grid is:{ 60, 2 } off,off
-colvars:   Integrated in 101 steps, error: 7.84409e-07
-colvars:   Integrated in 1 steps, error: 5.4078e-07
+colvars:   Integrated in 105 steps, error: 9.66343e-07
+colvars:   Integrated in 1 steps, error: 6.84236e-07
+colvars:   Integrated in 105 steps, error: 9.1115e-07
+colvars:   Integrated in 1 steps, error: 6.0663e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
index 499e3944a..77143e5c0 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
@@ -5,12 +5,12 @@ configuration {
 
 colvar {
   name angle
-  x        97.15724149994
+  x       97.149629076378
 }
 
 colvar {
   name dihedral
-  x       47.624813382239
+  x       47.646603522595
 }
 
 abf {
@@ -77,14 +77,14 @@ samples
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 5.0542778179901e-05 0.33570493101938 0.47827565657418 0.00022301312859033 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 4
- 6 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0.00019475339247182 3.1638679200316
+ 3.6061961570831 0.00071101889752421 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 2.5185018409348e-07 0.0013651560834527 0.0018229456079471 7.6112857399478e-07
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -249,22 +249,22 @@ gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0.36353357222392 -1.2394096605728 0.18056475363003 -0.59154111357078 0.13010421877073 -0.41113288545704 0.050601279886021 -0.12800231782977
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0.38605508071763 -1.4715668876317
- 0.12151000778725 -0.34668739178923 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
+ 0 0 0 0 0.36401789496322 -1.242079939585 0.32853155057976 -1.3149095150932
+ 0.19748564689875 -0.59256642134877 0.051702403696299 -0.13227616847144 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0.36450019261454 -1.2447390534186 0.20837525191522 -0.69068945582043 0.15410185175821 -0.49670213503091 0.052833729933375 -0.13664543246405
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
index bc095fcb2..16bcd7ebc 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
 # step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
            0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788645e+01 -1.84451708831773e-02  1.84451708831773e-02   4.84876896364246e+01 -2.26204233738403e-02  2.26204233738403e-02 
-           2    9.68825903830917e+01 -1.75928069494257e-02  2.72415743578902e-02   4.83727459141996e+01  1.09239386526320e-01 -3.19992698893195e-02 
-           3    9.69105533161851e+01 -3.36465334818317e-02  3.84570855185007e-02   4.82565768693385e+01  1.87476845825582e-01 -9.44915518311800e-02 
-           4    9.69406101257451e+01 -8.90986866663619e-02  6.07317571850912e-02   4.81501282214520e+01  2.91829502654486e-01 -1.67448927494802e-01 
-           5    9.69674902853217e+01 -1.44712759388153e-01  8.96743090627219e-02   4.80499450162547e+01  4.19420612850750e-01 -2.51333050064952e-01 
-           6    9.69953149267565e+01 -1.91014192347198e-01  0.00000000000000e+00   4.79483470270909e+01  5.72126050345695e-01  0.00000000000000e+00 
-           7    9.70261917919329e+01 -3.39026775359721e-01  3.39026775359721e-01   4.78551169384050e+01  1.09938746010352e+00 -1.09938746010352e+00 
-           8    9.70529963144370e+01 -4.61821781835123e-02  3.62117864451477e-01   4.77722438820884e+01  2.55842716309053e-01 -1.22730881825804e+00 
-           9    9.70984141114596e+01 -2.94041075882320e-02  3.71919233647555e-01   4.76919701530931e+01  3.67640478945811e-01 -1.34985564457331e+00 
-          10    9.71572414999404e+01 -5.65433882803053e-02  3.86055080717631e-01   4.76248133822394e+01  4.86844972233637e-01 -1.47156688763172e+00 
+           1    9.68581311788645e+01 -1.84451708831773e-02  5.83656704902862e-03   4.84876896364246e+01 -2.26204233738403e-02  7.15773350840817e-03 
+           2    9.68824869915559e+01 -3.02014107835744e-02  1.65718886361296e-02   4.83726214775066e+01  9.37766966608874e-02 -1.86451134022159e-02 
+           3    9.69102606606833e+01 -4.41841597329050e-02  3.37158623203453e-02   4.82564374338285e+01  2.01000111925733e-01 -8.06239955706809e-02 
+           4    9.69400933240182e+01 -9.34707150887634e-02  5.81481627328638e-02   4.81500875564956e+01  3.05884196713897e-01 -1.57935208989736e-01 
+           5    9.69667345518042e+01 -1.46657522116730e-01  1.25944410056644e-01   4.80500803854417e+01  4.28983629611130e-01 -3.56244029643479e-01 
+           6    9.69946260758841e+01 -1.53836419569464e-01  4.27360321435211e-02   4.79478039073724e+01  4.67023101418163e-01 -1.21220712226704e-01 
+           7    9.70259256815296e+01 -2.95530643596232e-01  1.25128430717233e-01   4.78529174762629e+01  9.78881709782501e-01 -3.89175210043752e-01 
+           8    9.70514017606731e+01 -2.59940939306605e-01  1.94373606258218e-01   4.77742030968228e+01  9.68970541590002e-01 -6.40747215963374e-01 
+           9    9.70941402780203e+01 -1.95398637079487e-01  2.84674236565001e-01   4.77028285042640e+01  9.51527581615101e-01 -1.08048181011605e+00 
+          10    9.71496290763776e+01 -1.38758748870053e-01  3.28531550579761e-01   4.76466035225948e+01  7.41698295343730e-01 -1.31490951509316e+00 
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
index 2b66e8cc7..099e2b3f1 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
@@ -2,932 +2,932 @@
 #  0.00000000000000e+00  6.00000000000000e+00         30  0
 #  0.00000000000000e+00  6.00000000000000e+00         30  0
 
-  3.00000000000000e+00  3.00000000000000e+00                      0
-  3.00000000000000e+00  9.00000000000000e+00                      0
-  3.00000000000000e+00  1.50000000000000e+01                      0
-  3.00000000000000e+00  2.10000000000000e+01                      0
-  3.00000000000000e+00  2.70000000000000e+01                      0
-  3.00000000000000e+00  3.30000000000000e+01                      0
-  3.00000000000000e+00  3.90000000000000e+01                      0
-  3.00000000000000e+00  4.50000000000000e+01                      0
-  3.00000000000000e+00  5.10000000000000e+01                      0
-  3.00000000000000e+00  5.70000000000000e+01                      0
-  3.00000000000000e+00  6.30000000000000e+01                      0
-  3.00000000000000e+00  6.90000000000000e+01                      0
-  3.00000000000000e+00  7.50000000000000e+01                      0
-  3.00000000000000e+00  8.10000000000000e+01                      0
-  3.00000000000000e+00  8.70000000000000e+01                      0
-  3.00000000000000e+00  9.30000000000000e+01                      0
-  3.00000000000000e+00  9.90000000000000e+01                      0
-  3.00000000000000e+00  1.05000000000000e+02                      0
-  3.00000000000000e+00  1.11000000000000e+02                      0
-  3.00000000000000e+00  1.17000000000000e+02                      0
-  3.00000000000000e+00  1.23000000000000e+02                      0
-  3.00000000000000e+00  1.29000000000000e+02                      0
-  3.00000000000000e+00  1.35000000000000e+02                      0
-  3.00000000000000e+00  1.41000000000000e+02                      0
-  3.00000000000000e+00  1.47000000000000e+02                      0
-  3.00000000000000e+00  1.53000000000000e+02                      0
-  3.00000000000000e+00  1.59000000000000e+02                      0
-  3.00000000000000e+00  1.65000000000000e+02                      0
-  3.00000000000000e+00  1.71000000000000e+02                      0
-  3.00000000000000e+00  1.77000000000000e+02                      0
+  3.00000000000000e+00  3.00000000000000e+00   0.00000000000000e+00
+  3.00000000000000e+00  9.00000000000000e+00   0.00000000000000e+00
+  3.00000000000000e+00  1.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  2.10000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  2.70000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  3.30000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  3.90000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  4.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  5.10000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  5.70000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  6.30000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  6.90000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  7.50000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  8.10000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  8.70000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  9.30000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  9.90000000000000e+01   0.00000000000000e+00
+  3.00000000000000e+00  1.05000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.11000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.17000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.23000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.29000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.35000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.41000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.47000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.53000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.59000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.65000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.71000000000000e+02   0.00000000000000e+00
+  3.00000000000000e+00  1.77000000000000e+02   0.00000000000000e+00
 
-  9.00000000000000e+00  3.00000000000000e+00                      0
-  9.00000000000000e+00  9.00000000000000e+00                      0
-  9.00000000000000e+00  1.50000000000000e+01                      0
-  9.00000000000000e+00  2.10000000000000e+01                      0
-  9.00000000000000e+00  2.70000000000000e+01                      0
-  9.00000000000000e+00  3.30000000000000e+01                      0
-  9.00000000000000e+00  3.90000000000000e+01                      0
-  9.00000000000000e+00  4.50000000000000e+01                      0
-  9.00000000000000e+00  5.10000000000000e+01                      0
-  9.00000000000000e+00  5.70000000000000e+01                      0
-  9.00000000000000e+00  6.30000000000000e+01                      0
-  9.00000000000000e+00  6.90000000000000e+01                      0
-  9.00000000000000e+00  7.50000000000000e+01                      0
-  9.00000000000000e+00  8.10000000000000e+01                      0
-  9.00000000000000e+00  8.70000000000000e+01                      0
-  9.00000000000000e+00  9.30000000000000e+01                      0
-  9.00000000000000e+00  9.90000000000000e+01                      0
-  9.00000000000000e+00  1.05000000000000e+02                      0
-  9.00000000000000e+00  1.11000000000000e+02                      0
-  9.00000000000000e+00  1.17000000000000e+02                      0
-  9.00000000000000e+00  1.23000000000000e+02                      0
-  9.00000000000000e+00  1.29000000000000e+02                      0
-  9.00000000000000e+00  1.35000000000000e+02                      0
-  9.00000000000000e+00  1.41000000000000e+02                      0
-  9.00000000000000e+00  1.47000000000000e+02                      0
-  9.00000000000000e+00  1.53000000000000e+02                      0
-  9.00000000000000e+00  1.59000000000000e+02                      0
-  9.00000000000000e+00  1.65000000000000e+02                      0
-  9.00000000000000e+00  1.71000000000000e+02                      0
-  9.00000000000000e+00  1.77000000000000e+02                      0
+  9.00000000000000e+00  3.00000000000000e+00   0.00000000000000e+00
+  9.00000000000000e+00  9.00000000000000e+00   0.00000000000000e+00
+  9.00000000000000e+00  1.50000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  2.10000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  2.70000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  3.30000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  3.90000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  4.50000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  5.10000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  5.70000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  6.30000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  6.90000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  7.50000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  8.10000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  8.70000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  9.30000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  9.90000000000000e+01   0.00000000000000e+00
+  9.00000000000000e+00  1.05000000000000e+02   0.00000000000000e+00
+  9.00000000000000e+00  1.11000000000000e+02   0.00000000000000e+00
+  9.00000000000000e+00  1.17000000000000e+02   0.00000000000000e+00
+  9.00000000000000e+00  1.23000000000000e+02   0.00000000000000e+00
+  9.00000000000000e+00  1.29000000000000e+02   0.00000000000000e+00
+  9.00000000000000e+00  1.35000000000000e+02   0.00000000000000e+00
+  9.00000000000000e+00  1.41000000000000e+02   0.00000000000000e+00
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+  1.65000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.71000000000000e+02  3.00000000000000e+00                      0
-  1.71000000000000e+02  9.00000000000000e+00                      0
-  1.71000000000000e+02  1.50000000000000e+01                      0
-  1.71000000000000e+02  2.10000000000000e+01                      0
-  1.71000000000000e+02  2.70000000000000e+01                      0
-  1.71000000000000e+02  3.30000000000000e+01                      0
-  1.71000000000000e+02  3.90000000000000e+01                      0
-  1.71000000000000e+02  4.50000000000000e+01                      0
-  1.71000000000000e+02  5.10000000000000e+01                      0
-  1.71000000000000e+02  5.70000000000000e+01                      0
-  1.71000000000000e+02  6.30000000000000e+01                      0
-  1.71000000000000e+02  6.90000000000000e+01                      0
-  1.71000000000000e+02  7.50000000000000e+01                      0
-  1.71000000000000e+02  8.10000000000000e+01                      0
-  1.71000000000000e+02  8.70000000000000e+01                      0
-  1.71000000000000e+02  9.30000000000000e+01                      0
-  1.71000000000000e+02  9.90000000000000e+01                      0
-  1.71000000000000e+02  1.05000000000000e+02                      0
-  1.71000000000000e+02  1.11000000000000e+02                      0
-  1.71000000000000e+02  1.17000000000000e+02                      0
-  1.71000000000000e+02  1.23000000000000e+02                      0
-  1.71000000000000e+02  1.29000000000000e+02                      0
-  1.71000000000000e+02  1.35000000000000e+02                      0
-  1.71000000000000e+02  1.41000000000000e+02                      0
-  1.71000000000000e+02  1.47000000000000e+02                      0
-  1.71000000000000e+02  1.53000000000000e+02                      0
-  1.71000000000000e+02  1.59000000000000e+02                      0
-  1.71000000000000e+02  1.65000000000000e+02                      0
-  1.71000000000000e+02  1.71000000000000e+02                      0
-  1.71000000000000e+02  1.77000000000000e+02                      0
+  1.71000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
+  1.71000000000000e+02  9.00000000000000e+00   0.00000000000000e+00
+  1.71000000000000e+02  1.50000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  2.10000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  2.70000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  3.30000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  3.90000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  4.50000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  5.10000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  5.70000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  6.30000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  6.90000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  7.50000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  8.10000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  8.70000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  9.30000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.71000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.23000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.29000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.35000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.41000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.47000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.53000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.59000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.65000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
+  1.71000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.77000000000000e+02  3.00000000000000e+00                      0
-  1.77000000000000e+02  9.00000000000000e+00                      0
-  1.77000000000000e+02  1.50000000000000e+01                      0
-  1.77000000000000e+02  2.10000000000000e+01                      0
-  1.77000000000000e+02  2.70000000000000e+01                      0
-  1.77000000000000e+02  3.30000000000000e+01                      0
-  1.77000000000000e+02  3.90000000000000e+01                      0
-  1.77000000000000e+02  4.50000000000000e+01                      0
-  1.77000000000000e+02  5.10000000000000e+01                      0
-  1.77000000000000e+02  5.70000000000000e+01                      0
-  1.77000000000000e+02  6.30000000000000e+01                      0
-  1.77000000000000e+02  6.90000000000000e+01                      0
-  1.77000000000000e+02  7.50000000000000e+01                      0
-  1.77000000000000e+02  8.10000000000000e+01                      0
-  1.77000000000000e+02  8.70000000000000e+01                      0
-  1.77000000000000e+02  9.30000000000000e+01                      0
-  1.77000000000000e+02  9.90000000000000e+01                      0
-  1.77000000000000e+02  1.05000000000000e+02                      0
-  1.77000000000000e+02  1.11000000000000e+02                      0
-  1.77000000000000e+02  1.17000000000000e+02                      0
-  1.77000000000000e+02  1.23000000000000e+02                      0
-  1.77000000000000e+02  1.29000000000000e+02                      0
-  1.77000000000000e+02  1.35000000000000e+02                      0
-  1.77000000000000e+02  1.41000000000000e+02                      0
-  1.77000000000000e+02  1.47000000000000e+02                      0
-  1.77000000000000e+02  1.53000000000000e+02                      0
-  1.77000000000000e+02  1.59000000000000e+02                      0
-  1.77000000000000e+02  1.65000000000000e+02                      0
-  1.77000000000000e+02  1.71000000000000e+02                      0
-  1.77000000000000e+02  1.77000000000000e+02                      0
+  1.77000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
+  1.77000000000000e+02  9.00000000000000e+00   0.00000000000000e+00
+  1.77000000000000e+02  1.50000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  2.10000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  2.70000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  3.30000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  3.90000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  4.50000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  5.10000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  5.70000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  6.30000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  6.90000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  7.50000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  8.10000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  8.70000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  9.30000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.77000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.23000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.29000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.35000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.41000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.47000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.53000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.59000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.65000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
+  1.77000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
index b9d16ab84..e2c0f170e 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
@@ -473,10 +473,10 @@
   9.30000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  9.30000000000000e+01  3.90000000000000e+01   3.63533572223916e-01 -1.23940966057280e+00
+  9.30000000000000e+01  4.50000000000000e+01   1.80564753630032e-01 -5.91541113570775e-01
+  9.30000000000000e+01  5.10000000000000e+01   1.30104218770730e-01 -4.11132885457042e-01
+  9.30000000000000e+01  5.70000000000000e+01   5.06012798860207e-02 -1.28002317829774e-01
   9.30000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -504,10 +504,10 @@
   9.90000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  4.50000000000000e+01   3.86055080717631e-01 -1.47156688763172e+00
-  9.90000000000000e+01  5.10000000000000e+01   1.21510007787255e-01 -3.46687391789234e-01
-  9.90000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  9.90000000000000e+01  3.90000000000000e+01   3.64017894963218e-01 -1.24207993958503e+00
+  9.90000000000000e+01  4.50000000000000e+01   3.28531550579761e-01 -1.31490951509316e+00
+  9.90000000000000e+01  5.10000000000000e+01   1.97485646898746e-01 -5.92566421348769e-01
+  9.90000000000000e+01  5.70000000000000e+01   5.17024036962988e-02 -1.32276168471442e-01
   9.90000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -535,10 +535,10 @@
   1.05000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.05000000000000e+02  3.90000000000000e+01   3.64500192614540e-01 -1.24473905341856e+00
+  1.05000000000000e+02  4.50000000000000e+01   2.08375251915216e-01 -6.90689455820434e-01
+  1.05000000000000e+02  5.10000000000000e+01   1.54101851758209e-01 -4.96702135030905e-01
+  1.05000000000000e+02  5.70000000000000e+01   5.28337299333751e-02 -1.36645432464046e-01
   1.05000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
index 8a18cbfef..85d7234a4 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   1.48756738817072e+00
-  0.00000000000000e+00  6.00000000000000e+00   1.48756738817072e+00
-  0.00000000000000e+00  1.20000000000000e+01   1.48625660198102e+00
-  0.00000000000000e+00  1.80000000000000e+01   1.48238638544443e+00
-  0.00000000000000e+00  2.40000000000000e+01   1.47613935170621e+00
-  0.00000000000000e+00  3.00000000000000e+01   1.46780934195544e+00
-  0.00000000000000e+00  3.60000000000000e+01   1.45778390835374e+00
-  0.00000000000000e+00  4.20000000000000e+01   1.44651844945302e+00
-  0.00000000000000e+00  4.80000000000000e+01   1.43450306600281e+00
-  0.00000000000000e+00  5.40000000000000e+01   1.42222462901097e+00
-  0.00000000000000e+00  6.00000000000000e+01   1.41013003019682e+00
-  0.00000000000000e+00  6.60000000000000e+01   1.39859530890097e+00
-  0.00000000000000e+00  7.20000000000000e+01   1.38790706963375e+00
-  0.00000000000000e+00  7.80000000000000e+01   1.37825628050818e+00
-  0.00000000000000e+00  8.40000000000000e+01   1.36974328768625e+00
-  0.00000000000000e+00  9.00000000000000e+01   1.36239094823272e+00
-  0.00000000000000e+00  9.60000000000000e+01   1.35616176670306e+00
-  0.00000000000000e+00  1.02000000000000e+02   1.35097607929884e+00
-  0.00000000000000e+00  1.08000000000000e+02   1.34672890245863e+00
-  0.00000000000000e+00  1.14000000000000e+02   1.34330315152885e+00
-  0.00000000000000e+00  1.20000000000000e+02   1.34057996306958e+00
-  0.00000000000000e+00  1.26000000000000e+02   1.33844594546850e+00
-  0.00000000000000e+00  1.32000000000000e+02   1.33679744818988e+00
-  0.00000000000000e+00  1.38000000000000e+02   1.33554351666669e+00
-  0.00000000000000e+00  1.44000000000000e+02   1.33460682107228e+00
-  0.00000000000000e+00  1.50000000000000e+02   1.33392335528260e+00
-  0.00000000000000e+00  1.56000000000000e+02   1.33344248852588e+00
-  0.00000000000000e+00  1.62000000000000e+02   1.33312566757466e+00
-  0.00000000000000e+00  1.68000000000000e+02   1.33294604512285e+00
-  0.00000000000000e+00  1.74000000000000e+02   1.33288779146333e+00
-  0.00000000000000e+00  1.80000000000000e+02   1.33288779146333e+00
+  0.00000000000000e+00  0.00000000000000e+00   3.31846030916947e+00
+  0.00000000000000e+00  6.00000000000000e+00   3.31846030916947e+00
+  0.00000000000000e+00  1.20000000000000e+01   3.31271580925941e+00
+  0.00000000000000e+00  1.80000000000000e+01   3.29578074220721e+00
+  0.00000000000000e+00  2.40000000000000e+01   3.26853306662730e+00
+  0.00000000000000e+00  3.00000000000000e+01   3.23237058342910e+00
+  0.00000000000000e+00  3.60000000000000e+01   3.18911038599712e+00
+  0.00000000000000e+00  4.20000000000000e+01   3.14084872182530e+00
+  0.00000000000000e+00  4.80000000000000e+01   3.08979071566295e+00
+  0.00000000000000e+00  5.40000000000000e+01   3.03807225318001e+00
+  0.00000000000000e+00  6.00000000000000e+01   2.98759869642964e+00
+  0.00000000000000e+00  6.60000000000000e+01   2.93992436749277e+00
+  0.00000000000000e+00  7.20000000000000e+01   2.89618750022135e+00
+  0.00000000000000e+00  7.80000000000000e+01   2.85710145526958e+00
+  0.00000000000000e+00  8.40000000000000e+01   2.82299129027823e+00
+  0.00000000000000e+00  9.00000000000000e+01   2.79386161996033e+00
+  0.00000000000000e+00  9.60000000000000e+01   2.76947682568060e+00
+  0.00000000000000e+00  1.02000000000000e+02   2.74943984808426e+00
+  0.00000000000000e+00  1.08000000000000e+02   2.73326176525051e+00
+  0.00000000000000e+00  1.14000000000000e+02   2.72041771302372e+00
+  0.00000000000000e+00  1.20000000000000e+02   2.71038754794506e+00
+  0.00000000000000e+00  1.26000000000000e+02   2.70268354792257e+00
+  0.00000000000000e+00  1.32000000000000e+02   2.69686551383285e+00
+  0.00000000000000e+00  1.38000000000000e+02   2.69255071805678e+00
+  0.00000000000000e+00  1.44000000000000e+02   2.68941511295969e+00
+  0.00000000000000e+00  1.50000000000000e+02   2.68719292244664e+00
+  0.00000000000000e+00  1.56000000000000e+02   2.68567357514984e+00
+  0.00000000000000e+00  1.62000000000000e+02   2.68469827384098e+00
+  0.00000000000000e+00  1.68000000000000e+02   2.68415653594768e+00
+  0.00000000000000e+00  1.74000000000000e+02   2.68398312067749e+00
+  0.00000000000000e+00  1.80000000000000e+02   2.68398312067749e+00
 
-  6.00000000000000e+00  0.00000000000000e+00   1.48756738817072e+00
-  6.00000000000000e+00  6.00000000000000e+00   1.48756738817072e+00
-  6.00000000000000e+00  1.20000000000000e+01   1.48625660198102e+00
-  6.00000000000000e+00  1.80000000000000e+01   1.48238638544443e+00
-  6.00000000000000e+00  2.40000000000000e+01   1.47613935170621e+00
-  6.00000000000000e+00  3.00000000000000e+01   1.46780934195544e+00
-  6.00000000000000e+00  3.60000000000000e+01   1.45778390835374e+00
-  6.00000000000000e+00  4.20000000000000e+01   1.44651844945302e+00
-  6.00000000000000e+00  4.80000000000000e+01   1.43450306600281e+00
-  6.00000000000000e+00  5.40000000000000e+01   1.42222462901097e+00
-  6.00000000000000e+00  6.00000000000000e+01   1.41013003019682e+00
-  6.00000000000000e+00  6.60000000000000e+01   1.39859530890097e+00
-  6.00000000000000e+00  7.20000000000000e+01   1.38790706963375e+00
-  6.00000000000000e+00  7.80000000000000e+01   1.37825628050818e+00
-  6.00000000000000e+00  8.40000000000000e+01   1.36974328768625e+00
-  6.00000000000000e+00  9.00000000000000e+01   1.36239094823272e+00
-  6.00000000000000e+00  9.60000000000000e+01   1.35616176670306e+00
-  6.00000000000000e+00  1.02000000000000e+02   1.35097607929884e+00
-  6.00000000000000e+00  1.08000000000000e+02   1.34672890245863e+00
-  6.00000000000000e+00  1.14000000000000e+02   1.34330315152885e+00
-  6.00000000000000e+00  1.20000000000000e+02   1.34057996306958e+00
-  6.00000000000000e+00  1.26000000000000e+02   1.33844594546850e+00
-  6.00000000000000e+00  1.32000000000000e+02   1.33679744818988e+00
-  6.00000000000000e+00  1.38000000000000e+02   1.33554351666669e+00
-  6.00000000000000e+00  1.44000000000000e+02   1.33460682107228e+00
-  6.00000000000000e+00  1.50000000000000e+02   1.33392335528260e+00
-  6.00000000000000e+00  1.56000000000000e+02   1.33344248852588e+00
-  6.00000000000000e+00  1.62000000000000e+02   1.33312566757466e+00
-  6.00000000000000e+00  1.68000000000000e+02   1.33294604512285e+00
-  6.00000000000000e+00  1.74000000000000e+02   1.33288779146333e+00
-  6.00000000000000e+00  1.80000000000000e+02   1.33288779146333e+00
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+  2.40000000000000e+01  1.80000000000000e+02   2.68255215107706e+00
 
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-  1.74000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
-  1.74000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
-  1.74000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
-  1.74000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
+  1.74000000000000e+02  0.00000000000000e+00   4.45022337122435e+00
+  1.74000000000000e+02  6.00000000000000e+00   4.45022337122435e+00
+  1.74000000000000e+02  1.20000000000000e+01   4.43828461616077e+00
+  1.74000000000000e+02  1.80000000000000e+01   4.40280428583993e+00
+  1.74000000000000e+02  2.40000000000000e+01   4.34484656336452e+00
+  1.74000000000000e+02  3.00000000000000e+01   4.26633445756741e+00
+  1.74000000000000e+02  3.60000000000000e+01   4.17017134771284e+00
+  1.74000000000000e+02  4.20000000000000e+01   4.06023532445733e+00
+  1.74000000000000e+02  4.80000000000000e+01   3.94116249828282e+00
+  1.74000000000000e+02  5.40000000000000e+01   3.81792084789586e+00
+  1.74000000000000e+02  6.00000000000000e+01   3.69527899934487e+00
+  1.74000000000000e+02  6.60000000000000e+01   3.57732658041076e+00
+  1.74000000000000e+02  7.20000000000000e+01   3.46716685928346e+00
+  1.74000000000000e+02  7.80000000000000e+01   3.36682026738343e+00
+  1.74000000000000e+02  8.40000000000000e+01   3.27730467171364e+00
+  1.74000000000000e+02  9.00000000000000e+01   3.19882248630270e+00
+  1.74000000000000e+02  9.60000000000000e+01   3.13098547987362e+00
+  1.74000000000000e+02  1.02000000000000e+02   3.07303028282821e+00
+  1.74000000000000e+02  1.08000000000000e+02   3.02399592853953e+00
+  1.74000000000000e+02  1.14000000000000e+02   2.98285377947420e+00
+  1.74000000000000e+02  1.20000000000000e+02   2.94859747478189e+00
+  1.74000000000000e+02  1.26000000000000e+02   2.92029565483227e+00
+  1.74000000000000e+02  1.32000000000000e+02   2.89712149003164e+00
+  1.74000000000000e+02  1.38000000000000e+02   2.87836379382787e+00
+  1.74000000000000e+02  1.44000000000000e+02   2.86342731292762e+00
+  1.74000000000000e+02  1.50000000000000e+02   2.85182773236240e+00
+  1.74000000000000e+02  1.56000000000000e+02   2.84318320800763e+00
+  1.74000000000000e+02  1.62000000000000e+02   2.83720690269912e+00
+  1.74000000000000e+02  1.68000000000000e+02   2.83369933620336e+00
+  1.74000000000000e+02  1.74000000000000e+02   2.83254317730055e+00
+  1.74000000000000e+02  1.80000000000000e+02   2.83254317730055e+00
 
-  1.80000000000000e+02  0.00000000000000e+00   1.72169391657298e+00
-  1.80000000000000e+02  6.00000000000000e+00   1.72169391657298e+00
-  1.80000000000000e+02  1.20000000000000e+01   1.71919021671901e+00
-  1.80000000000000e+02  1.80000000000000e+01   1.71173426240717e+00
-  1.80000000000000e+02  2.40000000000000e+01   1.69950571095207e+00
-  1.80000000000000e+02  3.00000000000000e+01   1.68284233956178e+00
-  1.80000000000000e+02  3.60000000000000e+01   1.66227860712959e+00
-  1.80000000000000e+02  4.20000000000000e+01   1.63856354440536e+00
-  1.80000000000000e+02  4.80000000000000e+01   1.61263611023565e+00
-  1.80000000000000e+02  5.40000000000000e+01   1.58554960522016e+00
-  1.80000000000000e+02  6.00000000000000e+01   1.55835892433701e+00
-  1.80000000000000e+02  6.60000000000000e+01   1.53200558420524e+00
-  1.80000000000000e+02  7.20000000000000e+01   1.50723324799856e+00
-  1.80000000000000e+02  7.80000000000000e+01   1.48454982433937e+00
-  1.80000000000000e+02  8.40000000000000e+01   1.46423443770688e+00
-  1.80000000000000e+02  9.00000000000000e+01   1.44637305395209e+00
-  1.80000000000000e+02  9.60000000000000e+01   1.43090734494363e+00
-  1.80000000000000e+02  1.02000000000000e+02   1.41768350059903e+00
-  1.80000000000000e+02  1.08000000000000e+02   1.40649462304499e+00
-  1.80000000000000e+02  1.14000000000000e+02   1.39711205212316e+00
-  1.80000000000000e+02  1.20000000000000e+02   1.38930842813267e+00
-  1.80000000000000e+02  1.26000000000000e+02   1.38287081273080e+00
-  1.80000000000000e+02  1.32000000000000e+02   1.37760878854773e+00
-  1.80000000000000e+02  1.38000000000000e+02   1.37335751738269e+00
-  1.80000000000000e+02  1.44000000000000e+02   1.36997846304711e+00
-  1.80000000000000e+02  1.50000000000000e+02   1.36735862924183e+00
-  1.80000000000000e+02  1.56000000000000e+02   1.36540891252836e+00
-  1.80000000000000e+02  1.62000000000000e+02   1.36406241639699e+00
-  1.80000000000000e+02  1.68000000000000e+02   1.36327273298932e+00
-  1.80000000000000e+02  1.74000000000000e+02   1.36301243491310e+00
-  1.80000000000000e+02  1.80000000000000e+02   1.36301243491310e+00
+  1.80000000000000e+02  0.00000000000000e+00   4.45022337122435e+00
+  1.80000000000000e+02  6.00000000000000e+00   4.45022337122435e+00
+  1.80000000000000e+02  1.20000000000000e+01   4.43828461616077e+00
+  1.80000000000000e+02  1.80000000000000e+01   4.40280428583993e+00
+  1.80000000000000e+02  2.40000000000000e+01   4.34484656336452e+00
+  1.80000000000000e+02  3.00000000000000e+01   4.26633445756741e+00
+  1.80000000000000e+02  3.60000000000000e+01   4.17017134771284e+00
+  1.80000000000000e+02  4.20000000000000e+01   4.06023532445733e+00
+  1.80000000000000e+02  4.80000000000000e+01   3.94116249828282e+00
+  1.80000000000000e+02  5.40000000000000e+01   3.81792084789586e+00
+  1.80000000000000e+02  6.00000000000000e+01   3.69527899934487e+00
+  1.80000000000000e+02  6.60000000000000e+01   3.57732658041076e+00
+  1.80000000000000e+02  7.20000000000000e+01   3.46716685928346e+00
+  1.80000000000000e+02  7.80000000000000e+01   3.36682026738343e+00
+  1.80000000000000e+02  8.40000000000000e+01   3.27730467171364e+00
+  1.80000000000000e+02  9.00000000000000e+01   3.19882248630270e+00
+  1.80000000000000e+02  9.60000000000000e+01   3.13098547987362e+00
+  1.80000000000000e+02  1.02000000000000e+02   3.07303028282821e+00
+  1.80000000000000e+02  1.08000000000000e+02   3.02399592853953e+00
+  1.80000000000000e+02  1.14000000000000e+02   2.98285377947420e+00
+  1.80000000000000e+02  1.20000000000000e+02   2.94859747478189e+00
+  1.80000000000000e+02  1.26000000000000e+02   2.92029565483227e+00
+  1.80000000000000e+02  1.32000000000000e+02   2.89712149003164e+00
+  1.80000000000000e+02  1.38000000000000e+02   2.87836379382787e+00
+  1.80000000000000e+02  1.44000000000000e+02   2.86342731292762e+00
+  1.80000000000000e+02  1.50000000000000e+02   2.85182773236240e+00
+  1.80000000000000e+02  1.56000000000000e+02   2.84318320800763e+00
+  1.80000000000000e+02  1.62000000000000e+02   2.83720690269912e+00
+  1.80000000000000e+02  1.68000000000000e+02   2.83369933620336e+00
+  1.80000000000000e+02  1.74000000000000e+02   2.83254317730055e+00
+  1.80000000000000e+02  1.80000000000000e+02   2.83254317730055e+00

From df129e71ef563f67d10031b86d4e76daaf6a4621 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 19 Dec 2025 10:32:05 +0100
Subject: [PATCH 119/160] make sure pointers are not null

---
 src/colvarbias_abf.cpp | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index e752491b0..5608f4879 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -772,7 +772,11 @@ int colvarbias_abf::replica_share_CZAR() {
 
   // Count of data items.
   // TODO: here with b_smoothed ?
-  size_t samples_n = z_samples->raw_data_num();
+  size_t samples_n;
+  if (smoothing)
+    samples_n = z_weights->raw_data_num();
+  else
+    samples_n = z_samples->raw_data_num();
   size_t gradients_n = z_gradients->raw_data_num();
 
   size_t samp_start = gradients_n*sizeof(cvm::real);
@@ -963,9 +967,9 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
 
   if (b_CZAR_estimator) {
     // Write eABF CZAR-related quantities
-    if (smoothing)
+    if (smoothing && z_weights_out != nullptr)
       write_grid_to_file<colvar_grid_scalar>(z_weights_out, prefix + ".zcount", close);
-    else
+    else if (smoothing && z_samples_out != nullptr)
       write_grid_to_file<colvar_grid_count>(z_samples_out, prefix + ".zcount", close);
     if (b_czar_window_file) {
       write_grid_to_file<colvar_grid_gradient>(z_gradients_out, prefix + ".zgrad", close);
@@ -975,7 +979,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     if (cvm::step_relative() > 0) {
       for (std::vector<int> iz_bin = czar_gradients_out->new_index();
             czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) {
-        if (smoothing) {
+        if (smoothing && z_weights_out != nullptr) {
           cvm::real weight = z_weights_out->value_output(iz_bin);
           czar_gradients_out->weights->set_value(iz_bin, weight);
 

From f557c594a63e5caee8e7a2ffbab451e1afefef4c Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 19 Dec 2025 11:34:06 +0100
Subject: [PATCH 120/160] delete unused logs

---
 src/colvarbias_abf.cpp | 2 --
 src/colvargrid.h       | 3 ---
 2 files changed, 5 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 5608f4879..f0f37e60a 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -422,7 +422,6 @@ int colvarbias_abf::update()
         // Only if requested and within bounds of the grid...
         // get total force and subtract previous ABF force if necessary
         update_system_force();
-        // cvm::log("the count is : " + cvm::to_str(samples? samples->value(bin) : weights->value(bin)) + " and we do acc_abf_force");
         gradients->acc_force(force_position, force_bin, system_force, smoothing);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
@@ -550,7 +549,6 @@ int colvarbias_abf::update_system_force()
         - colvar_forces[i].real_value;
     }
   }
-  // cvm::log("the problem comes from the system force ? system_force = " + cvm::to_str(system_force[0]) + " " + cvm::to_str(system_force[1]));
   return COLVARS_OK;
 }
 
diff --git a/src/colvargrid.h b/src/colvargrid.h
index f76d92c46..16abb07e7 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1554,13 +1554,10 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     else if (weights) {
       cvm::real weight = weights->value(ix);
       if (weight > 0) {
-        // cvm::log( "we use weights" + cvm::to_str(weight) );
-        // cvm::log("gradients is : [" + cvm::to_str(p[0]) + " " + cvm::to_str(p[1]) + "]");
         cvm::real invcount = 1.0 / weight;
         for (size_t i = 0; i < mult; i++) {
           v[i] = invcount * p[i];
         }
-        // cvm::log("gradients is : [" + cvm::to_str(v[0]) + " " + cvm::to_str(v[1]) + "]");
       } else {
         for (size_t i = 0; i < mult; i++) {
           v[i] = 0.0;

From a6c5a529d63876dec1ad28423c937531ebfa25e0 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 22 Jan 2026 15:10:08 +0100
Subject: [PATCH 121/160] implement adaptative kernel size

---
 src/colvargrid.h | 15 ++++-----------
 1 file changed, 4 insertions(+), 11 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 16abb07e7..184e23a49 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1470,10 +1470,6 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   cvm::real full_samples;
   cvm::real min_samples;
   // TODO: maybe make those class members
-  cvm::real kernel_params = 0;
-  int cutoff = 0;
-  cvm::real inv_squared_smooth;
-  cvm::real smoothing_param;
   cvm::real const cutoff_factor = 3.72;
 
   /// Write the current grid parameters to a string
@@ -1607,18 +1603,15 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                       cvm::real const *force,
                       cvm::real smoothing = 0) {
 
-  if (smoothing && weights->value(bin_value) < full_samples) {
-    if (smoothing_param!=smoothing) {
+  if (smoothing && weights->value(bin_value) < full_samples) { // && weights->value(bin_value) < full_samples
       if (smoothing < 0)
         cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
-      kernel_params = smoothing;
-      inv_squared_smooth = 1/ (std::max(smoothing*smoothing, 1e-5));
-      cutoff = cutoff_factor * smoothing; // take like floor()
+      cvm::real kernel_params = smoothing * (1 - std::max(0.,weights->value(bin_value)-min_samples) / (full_samples-min_samples)); // * weights->value(bin_value) / full_samples
+      cvm::real inv_squared_smooth = 1/ (std::max(kernel_params*kernel_params, 1e-5));
+      int cutoff = static_cast<int>(cvm::floor(cutoff_factor * kernel_params)); // take like floor()
       for (size_t i = 0; i < nd; i++) {
         cutoff = std::min(cutoff, nx[i]/2);
       }
-      smoothing_param = smoothing;
-    }
     // We will use these to iterate
     std::vector<int> ix_min(nd);
     std::vector<int> ix_max(nd);

From 2a6093c41734e6034b8a38d29ebb57fe42328062 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 22 Jan 2026 15:22:33 +0100
Subject: [PATCH 122/160] implement adaptative kernel size

---
 src/colvargrid.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 184e23a49..d8ab99ca8 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1603,7 +1603,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                       cvm::real const *force,
                       cvm::real smoothing = 0) {
 
-  if (smoothing && weights->value(bin_value) < full_samples) { // && weights->value(bin_value) < full_samples
+  if (smoothing && weights->value(bin_value) < full_samples) {
       if (smoothing < 0)
         cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
       cvm::real kernel_params = smoothing * (1 - std::max(0.,weights->value(bin_value)-min_samples) / (full_samples-min_samples)); // * weights->value(bin_value) / full_samples

From 9f1e3286572252997979f9867e80c28ef43b304f Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 26 Jan 2026 17:29:29 +0100
Subject: [PATCH 123/160] improve code performance by using the kernel's
 separability

---
 src/colvargrid.h | 92 ++++++++++++++++++++++++++++++------------------
 1 file changed, 57 insertions(+), 35 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index d8ab99ca8..8458a1f07 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1604,56 +1604,78 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                       cvm::real smoothing = 0) {
 
   if (smoothing && weights->value(bin_value) < full_samples) {
-      if (smoothing < 0)
-        cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
-      cvm::real kernel_params = smoothing * (1 - std::max(0.,weights->value(bin_value)-min_samples) / (full_samples-min_samples)); // * weights->value(bin_value) / full_samples
-      cvm::real inv_squared_smooth = 1/ (std::max(kernel_params*kernel_params, 1e-5));
-      int cutoff = static_cast<int>(cvm::floor(cutoff_factor * kernel_params)); // take like floor()
-      for (size_t i = 0; i < nd; i++) {
-        cutoff = std::min(cutoff, nx[i]/2);
-      }
-    // We will use these to iterate
-    std::vector<int> ix_min(nd);
-    std::vector<int> ix_max(nd);
-    std::vector<int> current_ix(nd);
-    std::vector<int> wrapped_ix(nd);
+    if (smoothing < 0)
+      cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
+
+    cvm::real kernel_params = smoothing; // * (1 - std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples)); //TODO: uncomment
+    cvm::real inv_squared_smooth = 1.0 / (std::max(kernel_params * kernel_params, 1e-5));
+    int cutoff = static_cast<int>(cvm::floor(cutoff_factor * kernel_params));
+
+    for (size_t i = 0; i < nd; i++) {
+      cutoff = std::min(cutoff, nx[i] / 2);
+    }
+
+    // 1. Pre-calculate 1D weights and wrapped indices for each dimension
+    std::vector<std::vector<cvm::real>> w_1d(nd);
+    std::vector<std::vector<int>> idx_1d(nd);
+    cvm::real total_sum = 1.0;
 
     for (size_t i = 0; i < nd; i++) {
-      // Calculate raw bounds (can be negative or > nx[i])
-      ix_min[i] = static_cast<int>(cvm::floor(cv_value[i] - cutoff));
-      ix_max[i] = static_cast<int>(cvm::floor(cv_value[i] + cutoff));
+      // can be negative or > nx[i] to allow for distance calculation
+      int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff));
+      int i_max = static_cast<int>(std::floor(cv_value[i] + cutoff));
 
-      // If NOT periodic, clamp to grid boundaries
       if (!periodic[i]) {
-        if (ix_min[i] < 0) ix_min[i] = 0;
-        if (ix_max[i] >= nx[i]) ix_max[i] = nx[i] - 1;
+          if (i_min < 0) i_min = 0;
+          if (i_max >= nx[i]) i_max = nx[i] - 1;
       }
-      current_ix[i] = ix_min[i];
+      w_1d[i].resize(i_max - i_min + 1);
+      cvm::real dim_sum = 0.0;
+      int counter = 0;
+      for (int ix = i_min; ix <= i_max; ix++) {
+        // Calculate 1D Gaussian component
+        cvm::real diff = (static_cast<cvm::real>(ix) + 0.5) - cv_value[i];
+        cvm::real weight = cvm::exp(-diff * diff * inv_squared_smooth);
+
+        w_1d[i][counter++] = weight;
+        dim_sum += weight;
+
+        if (periodic[i]) {
+          // Safe modulo for negative numbers
+          idx_1d[i].push_back((ix % nx[i] + nx[i]) % nx[i]);
+        } else {
+          idx_1d[i].push_back(ix);
+        }
+      }
+      // The N-D sum is the product of the 1D sums
+      // total_sum *= dim_sum; //TODO : UNCOMMENT
     }
 
+    cvm::real inv_total_sum = 1.0 / total_sum;
+
+    std::vector<int> current_ix(nd, 0);
+    std::vector<int> wrapped_ix(nd);
     bool done = false;
+
     while (!done) {
-      cvm::real dist_sq = 0;
+      cvm::real combined_weight = inv_total_sum;
       for (size_t i = 0; i < nd; i++) {
-        cvm::real diff = (static_cast<cvm::real>(current_ix[i]) + 0.5) - cv_value[i];
-        dist_sq += diff * diff;
-        if (periodic[i]) {
-          wrapped_ix[i] = (current_ix[i] % (int)nx[i] + (int)nx[i]) % (int)nx[i];
-        } else {
-          wrapped_ix[i] = current_ix[i];
-        }
+        int local_pos = current_ix[i];
+        combined_weight *= w_1d[i][local_pos];
+        wrapped_ix[i] = idx_1d[i][local_pos];
       }
-      cvm::real weight = cvm::exp(-dist_sq * inv_squared_smooth);
-      acc_force(wrapped_ix, force, weight);
 
+      acc_force(wrapped_ix, force, combined_weight);
+
+      // iterates through the kernel support
       for (int i = nd - 1; i >= 0; i--) {
-        if (++current_ix[i] > ix_max[i]) {
+        if (++current_ix[i] >= static_cast<int>(w_1d[i].size())) {
           if (i == 0) {
-            done = true;
-            break;
+              done = true;
+              break;
           }
-          current_ix[i] = ix_min[i];
-        } else {
+          current_ix[i] = 0;
+      } else {
           break;
         }
       }

From 986f8d2d61bd4a189ec9cf748da28c610d30bb4e Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 26 Jan 2026 18:09:15 +0100
Subject: [PATCH 124/160] comment unused dim_sum

---
 src/colvargrid.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 8458a1f07..a7c7b60e3 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1630,7 +1630,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
           if (i_max >= nx[i]) i_max = nx[i] - 1;
       }
       w_1d[i].resize(i_max - i_min + 1);
-      cvm::real dim_sum = 0.0;
+      // cvm::real dim_sum = 0.0;
       int counter = 0;
       for (int ix = i_min; ix <= i_max; ix++) {
         // Calculate 1D Gaussian component
@@ -1638,7 +1638,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         cvm::real weight = cvm::exp(-diff * diff * inv_squared_smooth);
 
         w_1d[i][counter++] = weight;
-        dim_sum += weight;
+        // dim_sum += weight;
 
         if (periodic[i]) {
           // Safe modulo for negative numbers

From 7059aad5d571c326890f29337825665a3d7f2ba2 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 26 Jan 2026 18:09:55 +0100
Subject: [PATCH 125/160] make the weight of each data point mean force
 estimate equal to 1

---
 src/colvargrid.h | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index a7c7b60e3..0aa006678 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1630,7 +1630,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
           if (i_max >= nx[i]) i_max = nx[i] - 1;
       }
       w_1d[i].resize(i_max - i_min + 1);
-      // cvm::real dim_sum = 0.0;
+      cvm::real dim_sum = 0.0;
       int counter = 0;
       for (int ix = i_min; ix <= i_max; ix++) {
         // Calculate 1D Gaussian component
@@ -1638,7 +1638,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         cvm::real weight = cvm::exp(-diff * diff * inv_squared_smooth);
 
         w_1d[i][counter++] = weight;
-        // dim_sum += weight;
+        dim_sum += weight;
 
         if (periodic[i]) {
           // Safe modulo for negative numbers
@@ -1648,7 +1648,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         }
       }
       // The N-D sum is the product of the 1D sums
-      // total_sum *= dim_sum; //TODO : UNCOMMENT
+      total_sum *= dim_sum;
     }
 
     cvm::real inv_total_sum = 1.0 / total_sum;

From 1a17cb8e4c1eb095b9234f7f7e8b25514402f51d Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 26 Jan 2026 18:10:36 +0100
Subject: [PATCH 126/160] make kernel support more symmetric

---
 src/colvargrid.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 0aa006678..dbb405497 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1622,7 +1622,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
     for (size_t i = 0; i < nd; i++) {
       // can be negative or > nx[i] to allow for distance calculation
-      int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff));
+      int i_min = static_cast<int>(std::ceil(cv_value[i] - cutoff));
       int i_max = static_cast<int>(std::floor(cv_value[i] + cutoff));
 
       if (!periodic[i]) {

From 5bc8db6ab1702de82e558221597b7311c1f1b01f Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 26 Jan 2026 18:10:51 +0100
Subject: [PATCH 127/160] make kernel more adaptive

---
 src/colvargrid.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index dbb405497..18ed674d1 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1607,7 +1607,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     if (smoothing < 0)
       cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
 
-    cvm::real kernel_params = smoothing; // * (1 - std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples)); //TODO: uncomment
+    cvm::real kernel_params = smoothing * (1 - std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples)); //TODO: uncomment
     cvm::real inv_squared_smooth = 1.0 / (std::max(kernel_params * kernel_params, 1e-5));
     int cutoff = static_cast<int>(cvm::floor(cutoff_factor * kernel_params));
 

From 8ef3215ccf05dec763151138ec428d2d556167bb Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 26 Jan 2026 18:22:24 +0100
Subject: [PATCH 128/160] clean useless comment

---
 src/colvargrid.h | 1 -
 1 file changed, 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 18ed674d1..cd4175c49 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1615,7 +1615,6 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       cutoff = std::min(cutoff, nx[i] / 2);
     }
 
-    // 1. Pre-calculate 1D weights and wrapped indices for each dimension
     std::vector<std::vector<cvm::real>> w_1d(nd);
     std::vector<std::vector<int>> idx_1d(nd);
     cvm::real total_sum = 1.0;

From ab72f6d1b95b0795771d19ceb29e1999a9332d0c Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 3 Feb 2026 19:08:31 +0100
Subject: [PATCH 129/160] fix appearance of kernels of size 0

---
 .../AutoDiff/test.colvars.out                 |   16 +-
 .../AutoDiff/test.colvars.state.stripped      |  268 +--
 .../AutoDiff/test.colvars.traj                |   20 +-
 .../AutoDiff/test.count                       |  512 ++---
 .../AutoDiff/test.grad                        |  512 ++---
 .../AutoDiff/test.pmf                         | 1922 ++++++++---------
 src/colvargrid.h                              |    6 +-
 7 files changed, 1628 insertions(+), 1628 deletions(-)

diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
index 8861ac051..f3f82a39f 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
@@ -310,12 +310,12 @@ colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars:   Initializing extended coordinate to colvar value.
-colvars:   Integrated in 108 steps, error: 8.74097e-07
-colvars:   Integrated in 99 steps, error: 9.71156e-07
-colvars:   Integrated in 1 steps, error: 6.14167e-07
-colvars:   Integrated in 1 steps, error: 7.42403e-07
-colvars:   Integrated in 98 steps, error: 9.25378e-07
-colvars:   Integrated in 99 steps, error: 8.40897e-07
-colvars:   Integrated in 1 steps, error: 6.09815e-07
-colvars:   Integrated in 1 steps, error: 5.78514e-07
+colvars:   Integrated in 114 steps, error: 8.41912e-07
+colvars:   Integrated in 99 steps, error: 9.70968e-07
+colvars:   Integrated in 1 steps, error: 5.50133e-07
+colvars:   Integrated in 1 steps, error: 7.42262e-07
+colvars:   Integrated in 105 steps, error: 8.44313e-07
+colvars:   Integrated in 99 steps, error: 8.40713e-07
+colvars:   Integrated in 1 steps, error: 5.56156e-07
+colvars:   Integrated in 1 steps, error: 5.78382e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
index 2ecaf7425..4617ca07b 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
@@ -5,14 +5,14 @@ configuration {
 
 colvar {
   name angle
-  x       96.898909457323
-  extended_x       96.849888848581
-  extended_v   1.6638960416184e-05
+  x       96.898954476438
+  extended_x       96.849932162673
+  extended_v   3.0007065092833e-05
 }
 
 colvar {
   name dihedral
-  x        47.65252062078
+  x       47.638975708281
 }
 
 abf {
@@ -55,66 +55,66 @@ samples
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 6.2397910725024e-10
- 1.3115183545661e-08 1.6720218216402e-07 1.2929232813895e-06 6.0641064849424e-06 1.7251391533668e-05 2.9767659963394e-05 3.1155054252867e-05 1.9777690634467e-05
- 7.615280381929e-06 1.7785229220753e-06 2.5193951241523e-07 2.1646931804579e-08 1.1281313229151e-09 3.5660399790488e-11 0 0
+ 0 0 0 0 0 0 0 2.4023286451898e-11
+ 5.0749916567072e-10 6.5026593635237e-09 5.0535833768594e-08 2.382103489308e-07 6.8104306396504e-07 1.1809765721024e-06 1.2421119767048e-06 7.923790334748e-07
+ 3.0658998251766e-07 7.1950812889217e-08 1.0241562228878e-08 8.8419788245351e-10 4.630047983577e-11 1.4705312981545e-12 2.8327993346478e-14 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 1.3452757004998e-08 2.8275846941933e-07 3.6048167338012e-06
- 2.7874944094342e-05 0.0001307398758171 0.00037193357214032 0.00064177965486646 0.00067169135868719 0.00042639963924113 0.00016418260693772 3.8344291372087e-05
- 5.431721993731e-06 4.6669978223162e-07 2.4322090885036e-08 7.6882492940603e-10 0 0 0 0
+ 0 0 0 0 0 5.1793310279736e-10 1.1949944965178e-08 1.601491745472e-07
+ 1.3115676494462e-06 6.5190707707993e-06 1.9473229453861e-05 3.4608998125857e-05 3.6366307370453e-05 2.2598150076076e-05 8.3601234694723e-06 1.8600776003228e-06
+ 2.5133100058059e-07 2.0759966165045e-08 1.051299767577e-09 3.2636468230105e-11 6.1074097914712e-13 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 1.7591598564813e-07 3.6975123262674e-06 4.7138656304572e-05 0.00036450879648098 0.0017096297888481
- 0.0048636172432453 0.0083922797767632 0.0087834224145203 0.0055758468534921 0.0021469461698446 0.00050141200113805 7.1028319915304e-05 6.1028346949658e-06
- 3.1804964510063e-07 1.0053596834989e-08 0 0 0 0 0 0
+ 0 0 0 6.7727910527593e-09 1.6376702653914e-07 2.2507624438483e-06 1.9020400672394e-05 9.7878174664131e-05
+ 0.00030174864698455 0.00054662915460415 0.00057399514033511 0.00034954893430125 0.00012523091443194 2.6912815020831e-05 3.5252332930702e-06 2.8407564239687e-07
+ 1.4129187864669e-08 4.3336376991019e-10 7.986400206475e-12 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 1.395250135476e-06 2.932624090495e-05 0.00037387288228976 0.0028910445278665 0.013559661367418 0.038575019731945 0.066562054905586
- 0.069664341581299 0.044223957527597 0.017028167868308 0.0039768708906107 0.00056335001403843 4.8403679197013e-05 2.5225610326418e-06 7.9738531403829e-08
+ 0 5.3717333300309e-08 1.3737850564182e-06 1.9499609084326e-05 0.00017195820544075 0.00093124799516995 0.0030202663956802 0.0056556625448843
+ 0.0059322564208673 0.0034890766521192 0.0011875259802856 0.0002425568536067 3.0464110553387e-05 2.3789315891684e-06 1.1575462629556e-07 3.4997609479029e-09
+ 6.3342884553642e-11 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 2.5841276986489e-07
+ 7.0068817561987e-06 0.00010321144798592 0.00095984302431458 0.0055868920432503 0.019705972722569 0.039322509805927 0.041166858824622 0.022665661203568
+ 0.0070913712596715 0.0013486964765249 0.00016078710988312 1.2115115941091e-05 5.7576776406381e-07 1.7149806598182e-08 3.0471747652157e-10 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 6.7119946209362e-06
- 0.00014107690528132 0.0017985540449252 0.013907667755436 0.065230148950155 0.18556910933751 0.32020362738208 0.33512749726788 0.21274390698444
- 0.081915757060645 0.019131147417399 0.0027100533214715 0.00023285088898632 1.2135039912609e-05 3.8359042601438e-07 0 0
+ 0 0 0 0 0 7.5399116440181e-07 2.1505193557618e-05 0.00032828436000615
+ 0.0032294812827372 0.02056912625099 0.082979246898034 0.19124540943945 0.19945946376151 0.094806837499855 0.025958843699266 0.0045193195621109
+ 0.00051007021326968 3.714985595561e-05 1.7286875223438e-06 5.0829454713232e-08 8.8909803124749e-10 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 1.9584112048118e-05 0.00041163112851926 0.0052477819083081
- 0.040579490752402 0.19032711110502 0.5414495146643 0.93428318570221 0.97782772894772 0.62073954870908 0.2390120158586 0.055820446199812
- 0.0079073346898286 0.00067940726385385 3.5407355753181e-05 1.1192318093072e-06 0 0 0 0
+ 0 0 0 1.3343547352576e-06 3.9269740123378e-05 0.00061413496172564 0.0062980035006416 0.043392523367688
+ 0.20804628637106 0.74358059619751 0.75903430507072 0.23565855051519 0.05449098361612 0.0087868302977196 0.00095263591552256 6.7819911938341e-05
+ 3.1136370243505e-06 9.0819483047143e-08 1.5734563269645e-09 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 3.4658433521505e-05 0.00072847265518672 0.0092871149816533 0.07181441666199 0.33682607163226
- 0.9582151063646 1.6534214879062 1.7304832231327 1.0985364222919 0.4229848175972 0.098786670491035 0.013993783992165 0.0012023619672136
- 6.2661175677956e-05 1.9807291319984e-06 0 0 0 0 0 0
+ 0 1.4322838821236e-06 4.2326027521881e-05 0.00066412797317403 0.0068513817374645 0.047789706158364 0.23724621520009 4.1848560757235
+ 1.1816514960562 0.2682662546383 0.059965923610999 0.0095547697680093 0.0010299640485585 7.309715080617e-05 3.3498880619646e-06 9.7607063348864e-08
+ 1.6889332924662e-09 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 9.3248030397277e-07
+ 2.6897665173019e-05 0.0004141093690624 0.0041323074586788 0.027003231579763 0.11432798894309 0.28335642621701 0.29500563011319 0.13031029500692
+ 0.034023612299507 0.0057767385222689 0.00064303663848134 4.6459465478018e-05 2.1515192217574e-06 6.3079788484787e-08 1.0995704480131e-09 0
  0 0 0 0 0 0 0 0
- 0 3.7202038109392e-05 0.00078193572895009 0.0099687022859644 0.077084922600596 0.36154595230985 1.0285391254585 5.7747671476787
- 5.8574844929071 1.1791587124473 0.45402794370904 0.10603668737732 0.015020796743398 0.0012906040804703 6.72599194105e-05 2.1260961089677e-06
+ 0 0 0 0 0 3.6821628242952e-07 1.0141596974387e-05 0.00015098337623292
+ 0.0014270140072638 0.0085103094158235 0.031003730188555 0.063640146299213 0.066572638780225 0.035602297925278 0.010785264584805 0.0020027733428533
+ 0.00023501978685546 1.7529373107353e-05 8.2772742605386e-07 2.4556408161802e-08 4.3419656255665e-10 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 2.4220176068182e-05
- 0.00050907482470409 0.0064900671255534 0.050185701979519 0.23538244318589 0.6696245683736 1.155452092985 1.2093047517945 0.76768459684455
- 0.29559231954368 0.069034584352977 0.009779204589268 0.00084024047207816 4.3789189335915e-05 1.3841828220717e-06 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 9.5640231258706e-06 0.00020102262603551 0.0025627869881089
- 0.019817247115338 0.092947430428102 0.26442024366575 0.45626301423387 0.47752826320621 0.30314202576096 0.11672300696688 0.027260262657797
- 0.0038615961577276 0.00033179276994624 1.7291402766555e-05 5.4658382678387e-07 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 2.2906392511285e-06 4.8146089935344e-05 0.00061380241243503 0.0047463461238311 0.022261451026214
- 0.063330188662484 0.10927764973876 0.11437080074227 0.072604281036958 0.027955840105076 0.0065289917034092 0.00092487477440021 7.9466301166052e-05
- 4.1413916887134e-06 1.3091001048256e-07 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 3.3275572642816e-07 6.9940681943776e-06 8.9165619393167e-05 0.00068949043440026 0.0032338681457254 0.0091998261720325 0.01587450477122
- 0.016614374727235 0.010547051556173 0.0040610785297121 0.00094845112605182 0.00013435436298361 1.1543880931072e-05 6.0161013966841e-07 1.9016986464971e-08
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 2.9318863856761e-08
- 6.1624223690146e-07 7.8563175568865e-06 6.0750498252011e-05 0.00028493375880553 0.00081058996020591 0.0013986910133052 0.0014638804143862 0.00092929300416548
- 0.0003578186611612 8.3567335528661e-05 1.1837864727863e-05 1.0171229118422e-06 5.3007429711636e-08 1.6755727786182e-09 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 1.5668286157621e-09 3.2932584827832e-08 4.1984925550944e-07
- 3.2465657451152e-06 1.522713735001e-05 4.3318716288087e-05 7.4747408868317e-05 7.8231193900272e-05 4.9662322471552e-05 1.9122177458857e-05 4.4659197330767e-06
- 6.3262701091533e-07 5.4356038208285e-08 2.8327686272549e-09 8.9544239850399e-11 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 5.0786538302436e-11 1.0674632591794e-09 1.3608821080797e-08 1.0523284672425e-07 4.9356616702243e-07
- 1.4041150524349e-06 2.4228317668632e-06 2.5357537419809e-06 1.6097340940908e-06 6.1981839505009e-07 1.447564853602e-07 2.0505711727367e-08 1.7618742654193e-09
- 9.1820197143924e-11 2.9024501602639e-12 0 0 0 0 0 0
+ 0 0 0 8.8189944580555e-08 2.2934267898761e-06 3.2886559273132e-05 0.00029414192977322 0.0016221651360885
+ 0.0053653036799353 0.010186618304138 0.010680146961264 0.0061916689135632 0.0020661502690006 0.00041447764150884 5.1337811271102e-05 3.9695651452608e-06
+ 1.9187038833752e-07 5.776337520392e-09 1.0399260602026e-10 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 1.2811143901469e-08 3.1450806403277e-07 4.35921778087e-06 3.7241295564227e-05 0.00019406393129723 0.00060548555940571 0.0011051923880385
+ 0.0011602210177103 0.0007009376318427 0.00024809166315946 5.2652507160413e-05 6.8230474558892e-06 5.4529541832858e-07 2.6962554461189e-08 8.2377209508417e-10
+ 1.5106759016018e-11 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 1.1287805259684e-09
+ 2.636151031873e-08 3.555630592217e-07 2.9350678963799e-06 1.4716388953691e-05 4.4311856310523e-05 7.9138926190427e-05 8.3142698180439e-05 5.1399254768678e-05
+ 1.886139002502e-05 4.1601060127134e-06 5.5772157928684e-07 4.5778577557943e-08 2.3075401203621e-09 7.1411385680826e-11 1.3310454959312e-12 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 6.0323129765288e-11 1.3556026927318e-09 1.7922283052438e-08
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- -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726 -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276
  0 0 0 0 0 0 0 0
+ 0 0 0 0.02262042337384 -0.12800658671269 0.006353806546895 -0.2036074416847 -0.0025223233791476
+ -0.30288398458459 -0.013736007485174 -0.41605162180737 -0.026380717414241 -0.51906993315122 -0.038110651006001 -0.58055722441215 -0.045334757921499
+ -0.57844347504517 -0.045087112169848 -0.51345745795131 -0.037467062674328 -0.40871791961035 -0.025556236296169 -0.29567434001845 -0.012922542942779
+ -0.19765082261172 -0.0018290741678683 -0.12378056561377 0.0068620823303762 -0.073000558558693 0.013123630077191 -0.040358744907257 0.017302554984653
+ 0 0.02262042337384 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 -0.42372982873428 -0.033768187632577
- -0.42171421008651 -0.033499955546567 -0.41969804695417 -0.033231651002291 -0.41768143657457 -0.032963286939778 -0.41566447627139 -0.032694876310554
- -0.4136472634359 -0.032426432075138 -0.41162989550819 -0.032157967200544 -0.40961246995829 -0.031889494657775 -0.40759508426739 -0.031621027419313
- -0.40557783590897 -0.031352578456619 -0.40356082232997 -0.03108416073762 -0.40154414093197 -0.030815787224206 -0.39952788905235 -0.030547470869726
- -0.39751216394557 -0.03027922461649 -0.39549706276437 -0.030011061393276 0 0 0 0
+ 0 0 0 0 0 0 0 0.02262042337384
+ -0.083531754269939 0.01179971958937 -0.1294057516159 0.0061794288911612 -0.1868855033764 -0.00059343048844312 -0.24971811998621 -0.0077674306717154
+ -0.30526646875482 -0.014000157997416 -0.33791555606852 -0.017643302535585 -0.33673973345796 -0.017511238888487 -0.30212594037258 -0.013646068952969
+ -0.24554278184805 -0.0072903790402069 -0.18265324561885 -9.6828074042069e-05 -0.12576706879105 0.0066220554246805 -0.080764159580081 0.01214774590881
+ -0.048412253595597 0.016260038945683 -0.026964488339552 0.019051765544971 0 0.02262042337384 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0.02262042337384 -0.050811749932478 0.01594989959999 -0.077368904771919 0.012571463774753
+ -0.10925281653523 0.0086217374179379 -0.14264920629419 0.0045967204845307 -0.17117630239411 0.001235015514043 -0.18757579394225 -0.00067062933586871
+ -0.18696217300963 -0.00059872468120044 -0.16951688324913 0.0014312947322454 -0.14038860032025 0.0048690284101415 -0.1068827533536 0.0089143153943865
+ -0.075254230585681 0.012839288768471 -0.049139628254174 0.016166168123274 -0.029729011346436 0.018689194445709 -0.016611724206221 0.020415720682099
+ 0 0.02262042337384 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0.02262042337384
+ -0.028715461570408 0.018821754397464 -0.043367341865575 0.016911564142956 -0.060473636095169 0.014711600635413 -0.077817089146033 0.012516173952256
+ -0.092196329071536 0.010722826267856 -0.10029097911035 0.0097239061394884 -0.099979084040262 0.0097626259561694 -0.091342532191286 0.010829553967407
+ -0.076628298666556 0.012666588566929 -0.05919380219083 0.014875878331018 -0.04219690473409 0.017063825568598 -0.0277725618482 0.018945673976698
+ -0.016858488324864 0.020383096998738 -0.0094230438339353 0.021367882521799 0 0.02262042337384 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0.02262042337384 0 0.02262042337384 0 0.02262042337384
+ 0 0.02262042337384 0 0.02262042337384 0 0.02262042337384 0 0.02262042337384
+ 0 0.02262042337384 0 0.02262042337384 0 0.02262042337384 0 0.02262042337384
+ 0 0.02262042337384 0 0.02262042337384 0 0.02262042337384 0 0.02262042337384
+ 0 0.02262042337384 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -600,8 +600,8 @@ z_gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0.077135300697976 -1.3371250206546
- -1.3284795179491 -0.2513626664464 0 0 0 0 0 0
+ 0 0 0 0 0 0 0.077195111529014 -1.3361796484113
+ -1.3284015532025 -0.25128841622142 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
index cc5da5b18..cf476e26e 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
 # step         angle                 r_angle               ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
            0    9.68498695196423e+01  9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  2.10507660093295e-02 
-           2    9.68757080849052e+01  9.68498715581250e+01  2.15749320448638e+00 -4.09612469958285e-01   4.83727332823134e+01  1.07669729161809e-01 -3.18894946577746e-02 
-           3    9.68756317762085e+01  9.68498789543223e+01  1.39414398342801e+00 -1.16464481041080e+00   4.82565526671897e+01  1.87605210443468e-01 -9.75434679021255e-02 
-           4    9.68568909350827e+01  9.68498898126049e+01 -8.30429156831416e-01 -1.52605753572220e+00   4.81500680770300e+01  2.88816350679804e-01 -1.72415149489145e-01 
-           5    9.68299132075988e+01  9.68498986086783e+01 -3.34083930947908e+00 -1.35509885164529e+00   4.80498094719051e+01  4.14545119281037e-01 -2.57756671399583e-01 
-           6    9.68210575696120e+01  9.68498991084273e+01 -3.27731221350391e+00 -4.11629895508185e-01   4.79480856494602e+01  5.65887074011927e-01 -3.21579672005444e-02 
-           7    9.68405309243072e+01  9.68498914696090e+01 -1.60576946150879e-01  7.69482622796514e-01   4.78544713398340e+01  1.06755206852066e+00 -4.16893698778510e-01 
-           8    9.68625208274543e+01  9.68498834320292e+01  2.06766810874102e+00  8.12022186130806e-01   4.77767807708833e+01  9.39111006517998e-01 -6.65680172162838e-01 
-           9    9.68915489939709e+01  9.68498805291008e+01  4.51914148841940e+00  3.78981569742581e-01   4.77061935509448e+01  9.23039892978487e-01 -8.58996383075288e-01 
-          10    9.68989094573233e+01  9.68498888485810e+01  4.46708031875113e+00 -4.03585306609480e-01   4.76525206207795e+01  9.58550168627067e-01 -1.02498578907452e+00 
+           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  1.67516720965912e-03 
+           2    9.68757080849052e+01  9.68498715581250e+01  2.49737348332149e+00 -6.97321911231800e-02   4.83725773562964e+01  8.82941303621383e-02 -5.68299571118043e-03 
+           3    9.68756317763437e+01  9.68498797983488e+01  2.23104638058753e+00 -3.27658564588647e-01   4.82564543905404e+01  2.14023586140745e-01 -2.77577090537933e-02 
+           4    9.68568916219469e+01  9.68498935789423e+01  4.93088490589736e-02 -6.46013554761570e-01   4.81505930066703e+01  3.58733022501128e-01 -7.58450249743170e-02 
+           5    9.68299170718249e+01  9.68499074819846e+01 -2.74771156900299e+00 -7.61473411219074e-01   4.80517329696131e+01  5.10401202947308e-01 -1.73192535931340e-01 
+           6    9.68210686176677e+01  9.68499145616200e+01 -3.11289381721205e+00 -2.46773806792846e-01   4.79520686886600e+01  6.47863639060932e-01 -3.67249249161301e-01 
+           7    9.68405525782122e+01  9.68499139109891e+01 -1.39281924913775e-01  7.90855887202567e-01   4.78577359479676e+01  7.27155831715300e-01 -6.91462114673704e-01 
+           8    9.68625534534979e+01  9.68499129144788e+01  2.11056294304445e+00  8.54604674347574e-01   4.77770588504610e+01  6.60300661407942e-01 -9.93679120518940e-01 
+           9    9.68915896722910e+01  9.68499171591408e+01  4.33247975774375e+00  1.91917603766225e-01   4.77008249190753e+01  5.94923052241455e-01 -1.18047658894341e+00 
+          10    9.68989544764383e+01  9.68499321626734e+01  4.02747695027400e+00 -8.43358085373139e-01   4.76389757082810e+01  6.44595448402143e-01 -1.33450708288117e+00 
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
index 845507141..0460fd4df 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
@@ -282,22 +282,22 @@
   5.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
   5.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  5.70000000000000e+01  9.00000000000000e+00   6.23979107250238e-10
-  5.70000000000000e+01  1.50000000000000e+01   1.31151835456608e-08
-  5.70000000000000e+01  2.10000000000000e+01   1.67202182164023e-07
-  5.70000000000000e+01  2.70000000000000e+01   1.29292328138954e-06
-  5.70000000000000e+01  3.30000000000000e+01   6.06410648494236e-06
-  5.70000000000000e+01  3.90000000000000e+01   1.72513915336678e-05
-  5.70000000000000e+01  4.50000000000000e+01   2.97676599633938e-05
-  5.70000000000000e+01  5.10000000000000e+01   3.11550542528665e-05
-  5.70000000000000e+01  5.70000000000000e+01   1.97776906344667e-05
-  5.70000000000000e+01  6.30000000000000e+01   7.61528038192900e-06
-  5.70000000000000e+01  6.90000000000000e+01   1.77852292207530e-06
-  5.70000000000000e+01  7.50000000000000e+01   2.51939512415231e-07
-  5.70000000000000e+01  8.10000000000000e+01   2.16469318045794e-08
-  5.70000000000000e+01  8.70000000000000e+01   1.12813132291513e-09
-  5.70000000000000e+01  9.30000000000000e+01   3.56603997904878e-11
-  5.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
+  5.70000000000000e+01  9.00000000000000e+00   2.40232864518985e-11
+  5.70000000000000e+01  1.50000000000000e+01   5.07499165670718e-10
+  5.70000000000000e+01  2.10000000000000e+01   6.50265936352371e-09
+  5.70000000000000e+01  2.70000000000000e+01   5.05358337685938e-08
+  5.70000000000000e+01  3.30000000000000e+01   2.38210348930798e-07
+  5.70000000000000e+01  3.90000000000000e+01   6.81043063965038e-07
+  5.70000000000000e+01  4.50000000000000e+01   1.18097657210237e-06
+  5.70000000000000e+01  5.10000000000000e+01   1.24211197670482e-06
+  5.70000000000000e+01  5.70000000000000e+01   7.92379033474799e-07
+  5.70000000000000e+01  6.30000000000000e+01   3.06589982517659e-07
+  5.70000000000000e+01  6.90000000000000e+01   7.19508128892166e-08
+  5.70000000000000e+01  7.50000000000000e+01   1.02415622288776e-08
+  5.70000000000000e+01  8.10000000000000e+01   8.84197882453508e-10
+  5.70000000000000e+01  8.70000000000000e+01   4.63004798357695e-11
+  5.70000000000000e+01  9.30000000000000e+01   1.47053129815451e-12
+  5.70000000000000e+01  9.90000000000000e+01   2.83279933464776e-14
   5.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   5.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   5.70000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -313,22 +313,22 @@
   5.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
   6.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  6.30000000000000e+01  9.00000000000000e+00   1.34527570049978e-08
-  6.30000000000000e+01  1.50000000000000e+01   2.82758469419334e-07
-  6.30000000000000e+01  2.10000000000000e+01   3.60481673380117e-06
-  6.30000000000000e+01  2.70000000000000e+01   2.78749440943420e-05
-  6.30000000000000e+01  3.30000000000000e+01   1.30739875817099e-04
-  6.30000000000000e+01  3.90000000000000e+01   3.71933572140320e-04
-  6.30000000000000e+01  4.50000000000000e+01   6.41779654866457e-04
-  6.30000000000000e+01  5.10000000000000e+01   6.71691358687195e-04
-  6.30000000000000e+01  5.70000000000000e+01   4.26399639241125e-04
-  6.30000000000000e+01  6.30000000000000e+01   1.64182606937724e-04
-  6.30000000000000e+01  6.90000000000000e+01   3.83442913720866e-05
-  6.30000000000000e+01  7.50000000000000e+01   5.43172199373096e-06
-  6.30000000000000e+01  8.10000000000000e+01   4.66699782231617e-07
-  6.30000000000000e+01  8.70000000000000e+01   2.43220908850359e-08
-  6.30000000000000e+01  9.30000000000000e+01   7.68824929406035e-10
-  6.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
+  6.30000000000000e+01  9.00000000000000e+00   5.17933102797365e-10
+  6.30000000000000e+01  1.50000000000000e+01   1.19499449651780e-08
+  6.30000000000000e+01  2.10000000000000e+01   1.60149174547198e-07
+  6.30000000000000e+01  2.70000000000000e+01   1.31156764944623e-06
+  6.30000000000000e+01  3.30000000000000e+01   6.51907077079931e-06
+  6.30000000000000e+01  3.90000000000000e+01   1.94732294538606e-05
+  6.30000000000000e+01  4.50000000000000e+01   3.46089981258565e-05
+  6.30000000000000e+01  5.10000000000000e+01   3.63663073704527e-05
+  6.30000000000000e+01  5.70000000000000e+01   2.25981500760761e-05
+  6.30000000000000e+01  6.30000000000000e+01   8.36012346947231e-06
+  6.30000000000000e+01  6.90000000000000e+01   1.86007760032282e-06
+  6.30000000000000e+01  7.50000000000000e+01   2.51331000580591e-07
+  6.30000000000000e+01  8.10000000000000e+01   2.07599661650453e-08
+  6.30000000000000e+01  8.70000000000000e+01   1.05129976757697e-09
+  6.30000000000000e+01  9.30000000000000e+01   3.26364682301050e-11
+  6.30000000000000e+01  9.90000000000000e+01   6.10740979147120e-13
   6.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   6.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   6.30000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -344,22 +344,22 @@
   6.30000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
   6.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  6.90000000000000e+01  9.00000000000000e+00   1.75915985648134e-07
-  6.90000000000000e+01  1.50000000000000e+01   3.69751232626743e-06
-  6.90000000000000e+01  2.10000000000000e+01   4.71386563045725e-05
-  6.90000000000000e+01  2.70000000000000e+01   3.64508796480980e-04
-  6.90000000000000e+01  3.30000000000000e+01   1.70962978884814e-03
-  6.90000000000000e+01  3.90000000000000e+01   4.86361724324526e-03
-  6.90000000000000e+01  4.50000000000000e+01   8.39227977676316e-03
-  6.90000000000000e+01  5.10000000000000e+01   8.78342241452027e-03
-  6.90000000000000e+01  5.70000000000000e+01   5.57584685349214e-03
-  6.90000000000000e+01  6.30000000000000e+01   2.14694616984458e-03
-  6.90000000000000e+01  6.90000000000000e+01   5.01412001138049e-04
-  6.90000000000000e+01  7.50000000000000e+01   7.10283199153040e-05
-  6.90000000000000e+01  8.10000000000000e+01   6.10283469496577e-06
-  6.90000000000000e+01  8.70000000000000e+01   3.18049645100631e-07
-  6.90000000000000e+01  9.30000000000000e+01   1.00535968349889e-08
-  6.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
+  6.90000000000000e+01  9.00000000000000e+00   6.77279105275935e-09
+  6.90000000000000e+01  1.50000000000000e+01   1.63767026539137e-07
+  6.90000000000000e+01  2.10000000000000e+01   2.25076244384828e-06
+  6.90000000000000e+01  2.70000000000000e+01   1.90204006723940e-05
+  6.90000000000000e+01  3.30000000000000e+01   9.78781746641307e-05
+  6.90000000000000e+01  3.90000000000000e+01   3.01748646984551e-04
+  6.90000000000000e+01  4.50000000000000e+01   5.46629154604151e-04
+  6.90000000000000e+01  5.10000000000000e+01   5.73995140335109e-04
+  6.90000000000000e+01  5.70000000000000e+01   3.49548934301247e-04
+  6.90000000000000e+01  6.30000000000000e+01   1.25230914431945e-04
+  6.90000000000000e+01  6.90000000000000e+01   2.69128150208311e-05
+  6.90000000000000e+01  7.50000000000000e+01   3.52523329307018e-06
+  6.90000000000000e+01  8.10000000000000e+01   2.84075642396872e-07
+  6.90000000000000e+01  8.70000000000000e+01   1.41291878646691e-08
+  6.90000000000000e+01  9.30000000000000e+01   4.33363769910193e-10
+  6.90000000000000e+01  9.90000000000000e+01   7.98640020647498e-12
   6.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   6.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   6.90000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -375,22 +375,22 @@
   6.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
   7.50000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  7.50000000000000e+01  9.00000000000000e+00   1.39525013547601e-06
-  7.50000000000000e+01  1.50000000000000e+01   2.93262409049497e-05
-  7.50000000000000e+01  2.10000000000000e+01   3.73872882289759e-04
-  7.50000000000000e+01  2.70000000000000e+01   2.89104452786652e-03
-  7.50000000000000e+01  3.30000000000000e+01   1.35596613674175e-02
-  7.50000000000000e+01  3.90000000000000e+01   3.85750197319454e-02
-  7.50000000000000e+01  4.50000000000000e+01   6.65620549055860e-02
-  7.50000000000000e+01  5.10000000000000e+01   6.96643415812985e-02
-  7.50000000000000e+01  5.70000000000000e+01   4.42239575275967e-02
-  7.50000000000000e+01  6.30000000000000e+01   1.70281678683083e-02
-  7.50000000000000e+01  6.90000000000000e+01   3.97687089061073e-03
-  7.50000000000000e+01  7.50000000000000e+01   5.63350014038433e-04
-  7.50000000000000e+01  8.10000000000000e+01   4.84036791970133e-05
-  7.50000000000000e+01  8.70000000000000e+01   2.52256103264177e-06
-  7.50000000000000e+01  9.30000000000000e+01   7.97385314038294e-08
-  7.50000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
+  7.50000000000000e+01  9.00000000000000e+00   5.37173333003089e-08
+  7.50000000000000e+01  1.50000000000000e+01   1.37378505641821e-06
+  7.50000000000000e+01  2.10000000000000e+01   1.94996090843258e-05
+  7.50000000000000e+01  2.70000000000000e+01   1.71958205440750e-04
+  7.50000000000000e+01  3.30000000000000e+01   9.31247995169952e-04
+  7.50000000000000e+01  3.90000000000000e+01   3.02026639568018e-03
+  7.50000000000000e+01  4.50000000000000e+01   5.65566254488431e-03
+  7.50000000000000e+01  5.10000000000000e+01   5.93225642086729e-03
+  7.50000000000000e+01  5.70000000000000e+01   3.48907665211925e-03
+  7.50000000000000e+01  6.30000000000000e+01   1.18752598028563e-03
+  7.50000000000000e+01  6.90000000000000e+01   2.42556853606702e-04
+  7.50000000000000e+01  7.50000000000000e+01   3.04641105533872e-05
+  7.50000000000000e+01  8.10000000000000e+01   2.37893158916836e-06
+  7.50000000000000e+01  8.70000000000000e+01   1.15754626295564e-07
+  7.50000000000000e+01  9.30000000000000e+01   3.49976094790294e-09
+  7.50000000000000e+01  9.90000000000000e+01   6.33428845536416e-11
   7.50000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   7.50000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   7.50000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -406,22 +406,22 @@
   7.50000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
   8.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  8.10000000000000e+01  9.00000000000000e+00   6.71199462093623e-06
-  8.10000000000000e+01  1.50000000000000e+01   1.41076905281323e-04
-  8.10000000000000e+01  2.10000000000000e+01   1.79855404492519e-03
-  8.10000000000000e+01  2.70000000000000e+01   1.39076677554359e-02
-  8.10000000000000e+01  3.30000000000000e+01   6.52301489501547e-02
-  8.10000000000000e+01  3.90000000000000e+01   1.85569109337513e-01
-  8.10000000000000e+01  4.50000000000000e+01   3.20203627382079e-01
-  8.10000000000000e+01  5.10000000000000e+01   3.35127497267877e-01
-  8.10000000000000e+01  5.70000000000000e+01   2.12743906984445e-01
-  8.10000000000000e+01  6.30000000000000e+01   8.19157570606449e-02
-  8.10000000000000e+01  6.90000000000000e+01   1.91311474173988e-02
-  8.10000000000000e+01  7.50000000000000e+01   2.71005332147150e-03
-  8.10000000000000e+01  8.10000000000000e+01   2.32850888986323e-04
-  8.10000000000000e+01  8.70000000000000e+01   1.21350399126093e-05
-  8.10000000000000e+01  9.30000000000000e+01   3.83590426014377e-07
-  8.10000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
+  8.10000000000000e+01  9.00000000000000e+00   2.58412769864886e-07
+  8.10000000000000e+01  1.50000000000000e+01   7.00688175619869e-06
+  8.10000000000000e+01  2.10000000000000e+01   1.03211447985915e-04
+  8.10000000000000e+01  2.70000000000000e+01   9.59843024314579e-04
+  8.10000000000000e+01  3.30000000000000e+01   5.58689204325026e-03
+  8.10000000000000e+01  3.90000000000000e+01   1.97059727225687e-02
+  8.10000000000000e+01  4.50000000000000e+01   3.93225098059266e-02
+  8.10000000000000e+01  5.10000000000000e+01   4.11668588246224e-02
+  8.10000000000000e+01  5.70000000000000e+01   2.26656612035676e-02
+  8.10000000000000e+01  6.30000000000000e+01   7.09137125967153e-03
+  8.10000000000000e+01  6.90000000000000e+01   1.34869647652487e-03
+  8.10000000000000e+01  7.50000000000000e+01   1.60787109883119e-04
+  8.10000000000000e+01  8.10000000000000e+01   1.21151159410906e-05
+  8.10000000000000e+01  8.70000000000000e+01   5.75767764063815e-07
+  8.10000000000000e+01  9.30000000000000e+01   1.71498065981818e-08
+  8.10000000000000e+01  9.90000000000000e+01   3.04717476521570e-10
   8.10000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   8.10000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   8.10000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -437,22 +437,22 @@
   8.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
   8.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  8.70000000000000e+01  9.00000000000000e+00   1.95841120481179e-05
-  8.70000000000000e+01  1.50000000000000e+01   4.11631128519255e-04
-  8.70000000000000e+01  2.10000000000000e+01   5.24778190830811e-03
-  8.70000000000000e+01  2.70000000000000e+01   4.05794907524018e-02
-  8.70000000000000e+01  3.30000000000000e+01   1.90327111105023e-01
-  8.70000000000000e+01  3.90000000000000e+01   5.41449514664296e-01
-  8.70000000000000e+01  4.50000000000000e+01   9.34283185702214e-01
-  8.70000000000000e+01  5.10000000000000e+01   9.77827728947724e-01
-  8.70000000000000e+01  5.70000000000000e+01   6.20739548709080e-01
-  8.70000000000000e+01  6.30000000000000e+01   2.39012015858604e-01
-  8.70000000000000e+01  6.90000000000000e+01   5.58204461998121e-02
-  8.70000000000000e+01  7.50000000000000e+01   7.90733468982858e-03
-  8.70000000000000e+01  8.10000000000000e+01   6.79407263853845e-04
-  8.70000000000000e+01  8.70000000000000e+01   3.54073557531806e-05
-  8.70000000000000e+01  9.30000000000000e+01   1.11923180930723e-06
-  8.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
+  8.70000000000000e+01  9.00000000000000e+00   7.53991164401814e-07
+  8.70000000000000e+01  1.50000000000000e+01   2.15051935576184e-05
+  8.70000000000000e+01  2.10000000000000e+01   3.28284360006147e-04
+  8.70000000000000e+01  2.70000000000000e+01   3.22948128273724e-03
+  8.70000000000000e+01  3.30000000000000e+01   2.05691262509901e-02
+  8.70000000000000e+01  3.90000000000000e+01   8.29792468980340e-02
+  8.70000000000000e+01  4.50000000000000e+01   1.91245409439451e-01
+  8.70000000000000e+01  5.10000000000000e+01   1.99459463761513e-01
+  8.70000000000000e+01  5.70000000000000e+01   9.48068374998548e-02
+  8.70000000000000e+01  6.30000000000000e+01   2.59588436992659e-02
+  8.70000000000000e+01  6.90000000000000e+01   4.51931956211088e-03
+  8.70000000000000e+01  7.50000000000000e+01   5.10070213269677e-04
+  8.70000000000000e+01  8.10000000000000e+01   3.71498559556096e-05
+  8.70000000000000e+01  8.70000000000000e+01   1.72868752234384e-06
+  8.70000000000000e+01  9.30000000000000e+01   5.08294547132319e-08
+  8.70000000000000e+01  9.90000000000000e+01   8.89098031247491e-10
   8.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   8.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   8.70000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -468,22 +468,22 @@
   8.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
   9.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  9.30000000000000e+01  9.00000000000000e+00   3.46584335215049e-05
-  9.30000000000000e+01  1.50000000000000e+01   7.28472655186718e-04
-  9.30000000000000e+01  2.10000000000000e+01   9.28711498165330e-03
-  9.30000000000000e+01  2.70000000000000e+01   7.18144166619902e-02
-  9.30000000000000e+01  3.30000000000000e+01   3.36826071632258e-01
-  9.30000000000000e+01  3.90000000000000e+01   9.58215106364602e-01
-  9.30000000000000e+01  4.50000000000000e+01   1.65342148790616e+00
-  9.30000000000000e+01  5.10000000000000e+01   1.73048322313269e+00
-  9.30000000000000e+01  5.70000000000000e+01   1.09853642229187e+00
-  9.30000000000000e+01  6.30000000000000e+01   4.22984817597201e-01
-  9.30000000000000e+01  6.90000000000000e+01   9.87866704910348e-02
-  9.30000000000000e+01  7.50000000000000e+01   1.39937839921648e-02
-  9.30000000000000e+01  8.10000000000000e+01   1.20236196721357e-03
-  9.30000000000000e+01  8.70000000000000e+01   6.26611756779557e-05
-  9.30000000000000e+01  9.30000000000000e+01   1.98072913199841e-06
-  9.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
+  9.30000000000000e+01  9.00000000000000e+00   1.33435473525764e-06
+  9.30000000000000e+01  1.50000000000000e+01   3.92697401233778e-05
+  9.30000000000000e+01  2.10000000000000e+01   6.14134961725643e-04
+  9.30000000000000e+01  2.70000000000000e+01   6.29800350064164e-03
+  9.30000000000000e+01  3.30000000000000e+01   4.33925233676883e-02
+  9.30000000000000e+01  3.90000000000000e+01   2.08046286371060e-01
+  9.30000000000000e+01  4.50000000000000e+01   7.43580596197514e-01
+  9.30000000000000e+01  5.10000000000000e+01   7.59034305070724e-01
+  9.30000000000000e+01  5.70000000000000e+01   2.35658550515192e-01
+  9.30000000000000e+01  6.30000000000000e+01   5.44909836161202e-02
+  9.30000000000000e+01  6.90000000000000e+01   8.78683029771961e-03
+  9.30000000000000e+01  7.50000000000000e+01   9.52635915522563e-04
+  9.30000000000000e+01  8.10000000000000e+01   6.78199119383405e-05
+  9.30000000000000e+01  8.70000000000000e+01   3.11363702435053e-06
+  9.30000000000000e+01  9.30000000000000e+01   9.08194830471427e-08
+  9.30000000000000e+01  9.90000000000000e+01   1.57345632696446e-09
   9.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   9.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   9.30000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -499,22 +499,22 @@
   9.30000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
   9.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  9.90000000000000e+01  9.00000000000000e+00   3.72020381093918e-05
-  9.90000000000000e+01  1.50000000000000e+01   7.81935728950089e-04
-  9.90000000000000e+01  2.10000000000000e+01   9.96870228596436e-03
-  9.90000000000000e+01  2.70000000000000e+01   7.70849226005959e-02
-  9.90000000000000e+01  3.30000000000000e+01   3.61545952309846e-01
-  9.90000000000000e+01  3.90000000000000e+01   1.02853912545852e+00
-  9.90000000000000e+01  4.50000000000000e+01   5.77476714767868e+00
-  9.90000000000000e+01  5.10000000000000e+01   5.85748449290706e+00
-  9.90000000000000e+01  5.70000000000000e+01   1.17915871244728e+00
-  9.90000000000000e+01  6.30000000000000e+01   4.54027943709037e-01
-  9.90000000000000e+01  6.90000000000000e+01   1.06036687377319e-01
-  9.90000000000000e+01  7.50000000000000e+01   1.50207967433984e-02
-  9.90000000000000e+01  8.10000000000000e+01   1.29060408047029e-03
-  9.90000000000000e+01  8.70000000000000e+01   6.72599194105004e-05
-  9.90000000000000e+01  9.30000000000000e+01   2.12609610896770e-06
-  9.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
+  9.90000000000000e+01  9.00000000000000e+00   1.43228388212356e-06
+  9.90000000000000e+01  1.50000000000000e+01   4.23260275218815e-05
+  9.90000000000000e+01  2.10000000000000e+01   6.64127973174034e-04
+  9.90000000000000e+01  2.70000000000000e+01   6.85138173746452e-03
+  9.90000000000000e+01  3.30000000000000e+01   4.77897061583640e-02
+  9.90000000000000e+01  3.90000000000000e+01   2.37246215200088e-01
+  9.90000000000000e+01  4.50000000000000e+01   4.18485607572354e+00
+  9.90000000000000e+01  5.10000000000000e+01   1.18165149605620e+00
+  9.90000000000000e+01  5.70000000000000e+01   2.68266254638305e-01
+  9.90000000000000e+01  6.30000000000000e+01   5.99659236109989e-02
+  9.90000000000000e+01  6.90000000000000e+01   9.55476976800929e-03
+  9.90000000000000e+01  7.50000000000000e+01   1.02996404855851e-03
+  9.90000000000000e+01  8.10000000000000e+01   7.30971508061701e-05
+  9.90000000000000e+01  8.70000000000000e+01   3.34988806196463e-06
+  9.90000000000000e+01  9.30000000000000e+01   9.76070633488645e-08
+  9.90000000000000e+01  9.90000000000000e+01   1.68893329246618e-09
   9.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   9.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   9.90000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -530,22 +530,22 @@
   9.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
   1.05000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.05000000000000e+02  9.00000000000000e+00   2.42201760681823e-05
-  1.05000000000000e+02  1.50000000000000e+01   5.09074824704094e-04
-  1.05000000000000e+02  2.10000000000000e+01   6.49006712555340e-03
-  1.05000000000000e+02  2.70000000000000e+01   5.01857019795188e-02
-  1.05000000000000e+02  3.30000000000000e+01   2.35382443185887e-01
-  1.05000000000000e+02  3.90000000000000e+01   6.69624568373597e-01
-  1.05000000000000e+02  4.50000000000000e+01   1.15545209298497e+00
-  1.05000000000000e+02  5.10000000000000e+01   1.20930475179449e+00
-  1.05000000000000e+02  5.70000000000000e+01   7.67684596844554e-01
-  1.05000000000000e+02  6.30000000000000e+01   2.95592319543684e-01
-  1.05000000000000e+02  6.90000000000000e+01   6.90345843529770e-02
-  1.05000000000000e+02  7.50000000000000e+01   9.77920458926804e-03
-  1.05000000000000e+02  8.10000000000000e+01   8.40240472078159e-04
-  1.05000000000000e+02  8.70000000000000e+01   4.37891893359147e-05
-  1.05000000000000e+02  9.30000000000000e+01   1.38418282207165e-06
-  1.05000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.05000000000000e+02  9.00000000000000e+00   9.32480303972770e-07
+  1.05000000000000e+02  1.50000000000000e+01   2.68976651730194e-05
+  1.05000000000000e+02  2.10000000000000e+01   4.14109369062397e-04
+  1.05000000000000e+02  2.70000000000000e+01   4.13230745867875e-03
+  1.05000000000000e+02  3.30000000000000e+01   2.70032315797629e-02
+  1.05000000000000e+02  3.90000000000000e+01   1.14327988943092e-01
+  1.05000000000000e+02  4.50000000000000e+01   2.83356426217005e-01
+  1.05000000000000e+02  5.10000000000000e+01   2.95005630113189e-01
+  1.05000000000000e+02  5.70000000000000e+01   1.30310295006924e-01
+  1.05000000000000e+02  6.30000000000000e+01   3.40236122995067e-02
+  1.05000000000000e+02  6.90000000000000e+01   5.77673852226894e-03
+  1.05000000000000e+02  7.50000000000000e+01   6.43036638481338e-04
+  1.05000000000000e+02  8.10000000000000e+01   4.64594654780176e-05
+  1.05000000000000e+02  8.70000000000000e+01   2.15151922175738e-06
+  1.05000000000000e+02  9.30000000000000e+01   6.30797884847869e-08
+  1.05000000000000e+02  9.90000000000000e+01   1.09957044801314e-09
   1.05000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.05000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.05000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -561,22 +561,22 @@
   1.05000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
   1.11000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.11000000000000e+02  9.00000000000000e+00   9.56402312587059e-06
-  1.11000000000000e+02  1.50000000000000e+01   2.01022626035512e-04
-  1.11000000000000e+02  2.10000000000000e+01   2.56278698810894e-03
-  1.11000000000000e+02  2.70000000000000e+01   1.98172471153381e-02
-  1.11000000000000e+02  3.30000000000000e+01   9.29474304281016e-02
-  1.11000000000000e+02  3.90000000000000e+01   2.64420243665753e-01
-  1.11000000000000e+02  4.50000000000000e+01   4.56263014233866e-01
-  1.11000000000000e+02  5.10000000000000e+01   4.77528263206210e-01
-  1.11000000000000e+02  5.70000000000000e+01   3.03142025760962e-01
-  1.11000000000000e+02  6.30000000000000e+01   1.16723006966881e-01
-  1.11000000000000e+02  6.90000000000000e+01   2.72602626577969e-02
-  1.11000000000000e+02  7.50000000000000e+01   3.86159615772762e-03
-  1.11000000000000e+02  8.10000000000000e+01   3.31792769946244e-04
-  1.11000000000000e+02  8.70000000000000e+01   1.72914027665549e-05
-  1.11000000000000e+02  9.30000000000000e+01   5.46583826783866e-07
-  1.11000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.11000000000000e+02  9.00000000000000e+00   3.68216282429515e-07
+  1.11000000000000e+02  1.50000000000000e+01   1.01415969743871e-05
+  1.11000000000000e+02  2.10000000000000e+01   1.50983376232918e-04
+  1.11000000000000e+02  2.70000000000000e+01   1.42701400726385e-03
+  1.11000000000000e+02  3.30000000000000e+01   8.51030941582354e-03
+  1.11000000000000e+02  3.90000000000000e+01   3.10037301885549e-02
+  1.11000000000000e+02  4.50000000000000e+01   6.36401462992132e-02
+  1.11000000000000e+02  5.10000000000000e+01   6.65726387802253e-02
+  1.11000000000000e+02  5.70000000000000e+01   3.56022979252777e-02
+  1.11000000000000e+02  6.30000000000000e+01   1.07852645848048e-02
+  1.11000000000000e+02  6.90000000000000e+01   2.00277334285331e-03
+  1.11000000000000e+02  7.50000000000000e+01   2.35019786855464e-04
+  1.11000000000000e+02  8.10000000000000e+01   1.75293731073534e-05
+  1.11000000000000e+02  8.70000000000000e+01   8.27727426053861e-07
+  1.11000000000000e+02  9.30000000000000e+01   2.45564081618019e-08
+  1.11000000000000e+02  9.90000000000000e+01   4.34196562556648e-10
   1.11000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.11000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.11000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -592,22 +592,22 @@
   1.11000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
   1.17000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.17000000000000e+02  9.00000000000000e+00   2.29063925112852e-06
-  1.17000000000000e+02  1.50000000000000e+01   4.81460899353438e-05
-  1.17000000000000e+02  2.10000000000000e+01   6.13802412435029e-04
-  1.17000000000000e+02  2.70000000000000e+01   4.74634612383111e-03
-  1.17000000000000e+02  3.30000000000000e+01   2.22614510262141e-02
-  1.17000000000000e+02  3.90000000000000e+01   6.33301886624836e-02
-  1.17000000000000e+02  4.50000000000000e+01   1.09277649738762e-01
-  1.17000000000000e+02  5.10000000000000e+01   1.14370800742267e-01
-  1.17000000000000e+02  5.70000000000000e+01   7.26042810369579e-02
-  1.17000000000000e+02  6.30000000000000e+01   2.79558401050757e-02
-  1.17000000000000e+02  6.90000000000000e+01   6.52899170340918e-03
-  1.17000000000000e+02  7.50000000000000e+01   9.24874774400212e-04
-  1.17000000000000e+02  8.10000000000000e+01   7.94663011660523e-05
-  1.17000000000000e+02  8.70000000000000e+01   4.14139168871337e-06
-  1.17000000000000e+02  9.30000000000000e+01   1.30910010482559e-07
-  1.17000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.17000000000000e+02  9.00000000000000e+00   8.81899445805549e-08
+  1.17000000000000e+02  1.50000000000000e+01   2.29342678987611e-06
+  1.17000000000000e+02  2.10000000000000e+01   3.28865592731324e-05
+  1.17000000000000e+02  2.70000000000000e+01   2.94141929773217e-04
+  1.17000000000000e+02  3.30000000000000e+01   1.62216513608851e-03
+  1.17000000000000e+02  3.90000000000000e+01   5.36530367993530e-03
+  1.17000000000000e+02  4.50000000000000e+01   1.01866183041385e-02
+  1.17000000000000e+02  5.10000000000000e+01   1.06801469612643e-02
+  1.17000000000000e+02  5.70000000000000e+01   6.19166891356317e-03
+  1.17000000000000e+02  6.30000000000000e+01   2.06615026900059e-03
+  1.17000000000000e+02  6.90000000000000e+01   4.14477641508840e-04
+  1.17000000000000e+02  7.50000000000000e+01   5.13378112711024e-05
+  1.17000000000000e+02  8.10000000000000e+01   3.96956514526080e-06
+  1.17000000000000e+02  8.70000000000000e+01   1.91870388337520e-07
+  1.17000000000000e+02  9.30000000000000e+01   5.77633752039199e-09
+  1.17000000000000e+02  9.90000000000000e+01   1.03992606020262e-10
   1.17000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.17000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.17000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -623,22 +623,22 @@
   1.17000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
   1.23000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.23000000000000e+02  9.00000000000000e+00   3.32755726428159e-07
-  1.23000000000000e+02  1.50000000000000e+01   6.99406819437757e-06
-  1.23000000000000e+02  2.10000000000000e+01   8.91656193931671e-05
-  1.23000000000000e+02  2.70000000000000e+01   6.89490434400264e-04
-  1.23000000000000e+02  3.30000000000000e+01   3.23386814572538e-03
-  1.23000000000000e+02  3.90000000000000e+01   9.19982617203251e-03
-  1.23000000000000e+02  4.50000000000000e+01   1.58745047712200e-02
-  1.23000000000000e+02  5.10000000000000e+01   1.66143747272355e-02
-  1.23000000000000e+02  5.70000000000000e+01   1.05470515561735e-02
-  1.23000000000000e+02  6.30000000000000e+01   4.06107852971214e-03
-  1.23000000000000e+02  6.90000000000000e+01   9.48451126051822e-04
-  1.23000000000000e+02  7.50000000000000e+01   1.34354362983609e-04
-  1.23000000000000e+02  8.10000000000000e+01   1.15438809310725e-05
-  1.23000000000000e+02  8.70000000000000e+01   6.01610139668405e-07
-  1.23000000000000e+02  9.30000000000000e+01   1.90169864649708e-08
-  1.23000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.23000000000000e+02  9.00000000000000e+00   1.28111439014694e-08
+  1.23000000000000e+02  1.50000000000000e+01   3.14508064032769e-07
+  1.23000000000000e+02  2.10000000000000e+01   4.35921778086997e-06
+  1.23000000000000e+02  2.70000000000000e+01   3.72412955642273e-05
+  1.23000000000000e+02  3.30000000000000e+01   1.94063931297228e-04
+  1.23000000000000e+02  3.90000000000000e+01   6.05485559405713e-04
+  1.23000000000000e+02  4.50000000000000e+01   1.10519238803853e-03
+  1.23000000000000e+02  5.10000000000000e+01   1.16022101771028e-03
+  1.23000000000000e+02  5.70000000000000e+01   7.00937631842700e-04
+  1.23000000000000e+02  6.30000000000000e+01   2.48091663159459e-04
+  1.23000000000000e+02  6.90000000000000e+01   5.26525071604127e-05
+  1.23000000000000e+02  7.50000000000000e+01   6.82304745588916e-06
+  1.23000000000000e+02  8.10000000000000e+01   5.45295418328579e-07
+  1.23000000000000e+02  8.70000000000000e+01   2.69625544611886e-08
+  1.23000000000000e+02  9.30000000000000e+01   8.23772095084175e-10
+  1.23000000000000e+02  9.90000000000000e+01   1.51067590160177e-11
   1.23000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.23000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.23000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -654,22 +654,22 @@
   1.23000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
   1.29000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.29000000000000e+02  9.00000000000000e+00   2.93188638567612e-08
-  1.29000000000000e+02  1.50000000000000e+01   6.16242236901461e-07
-  1.29000000000000e+02  2.10000000000000e+01   7.85631755688646e-06
-  1.29000000000000e+02  2.70000000000000e+01   6.07504982520109e-05
-  1.29000000000000e+02  3.30000000000000e+01   2.84933758805527e-04
-  1.29000000000000e+02  3.90000000000000e+01   8.10589960205909e-04
-  1.29000000000000e+02  4.50000000000000e+01   1.39869101330519e-03
-  1.29000000000000e+02  5.10000000000000e+01   1.46388041438619e-03
-  1.29000000000000e+02  5.70000000000000e+01   9.29293004165484e-04
-  1.29000000000000e+02  6.30000000000000e+01   3.57818661161200e-04
-  1.29000000000000e+02  6.90000000000000e+01   8.35673355286608e-05
-  1.29000000000000e+02  7.50000000000000e+01   1.18378647278629e-05
-  1.29000000000000e+02  8.10000000000000e+01   1.01712291184220e-06
-  1.29000000000000e+02  8.70000000000000e+01   5.30074297116360e-08
-  1.29000000000000e+02  9.30000000000000e+01   1.67557277861820e-09
-  1.29000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.29000000000000e+02  9.00000000000000e+00   1.12878052596835e-09
+  1.29000000000000e+02  1.50000000000000e+01   2.63615103187301e-08
+  1.29000000000000e+02  2.10000000000000e+01   3.55563059221704e-07
+  1.29000000000000e+02  2.70000000000000e+01   2.93506789637985e-06
+  1.29000000000000e+02  3.30000000000000e+01   1.47163889536909e-05
+  1.29000000000000e+02  3.90000000000000e+01   4.43118563105230e-05
+  1.29000000000000e+02  4.50000000000000e+01   7.91389261904266e-05
+  1.29000000000000e+02  5.10000000000000e+01   8.31426981804394e-05
+  1.29000000000000e+02  5.70000000000000e+01   5.13992547686782e-05
+  1.29000000000000e+02  6.30000000000000e+01   1.88613900250205e-05
+  1.29000000000000e+02  6.90000000000000e+01   4.16010601271336e-06
+  1.29000000000000e+02  7.50000000000000e+01   5.57721579286838e-07
+  1.29000000000000e+02  8.10000000000000e+01   4.57785775579434e-08
+  1.29000000000000e+02  8.70000000000000e+01   2.30754012036206e-09
+  1.29000000000000e+02  9.30000000000000e+01   7.14113856808262e-11
+  1.29000000000000e+02  9.90000000000000e+01   1.33104549593122e-12
   1.29000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.29000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.29000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -685,22 +685,22 @@
   1.29000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
   1.35000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.35000000000000e+02  9.00000000000000e+00   1.56682861576209e-09
-  1.35000000000000e+02  1.50000000000000e+01   3.29325848278323e-08
-  1.35000000000000e+02  2.10000000000000e+01   4.19849255509441e-07
-  1.35000000000000e+02  2.70000000000000e+01   3.24656574511516e-06
-  1.35000000000000e+02  3.30000000000000e+01   1.52271373500103e-05
-  1.35000000000000e+02  3.90000000000000e+01   4.33187162880866e-05
-  1.35000000000000e+02  4.50000000000000e+01   7.47474088683172e-05
-  1.35000000000000e+02  5.10000000000000e+01   7.82311939002717e-05
-  1.35000000000000e+02  5.70000000000000e+01   4.96623224715520e-05
-  1.35000000000000e+02  6.30000000000000e+01   1.91221774588567e-05
-  1.35000000000000e+02  6.90000000000000e+01   4.46591973307667e-06
-  1.35000000000000e+02  7.50000000000000e+01   6.32627010915331e-07
-  1.35000000000000e+02  8.10000000000000e+01   5.43560382082852e-08
-  1.35000000000000e+02  8.70000000000000e+01   2.83276862725485e-09
-  1.35000000000000e+02  9.30000000000000e+01   8.95442398503985e-11
-  1.35000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.35000000000000e+02  9.00000000000000e+00   6.03231297652876e-11
+  1.35000000000000e+02  1.50000000000000e+01   1.35560269273179e-09
+  1.35000000000000e+02  2.10000000000000e+01   1.79222830524376e-08
+  1.35000000000000e+02  2.70000000000000e+01   1.44430840060485e-07
+  1.35000000000000e+02  3.30000000000000e+01   7.06064921714823e-07
+  1.35000000000000e+02  3.90000000000000e+01   2.07998897983879e-06
+  1.35000000000000e+02  4.50000000000000e+01   3.66777612783549e-06
+  1.35000000000000e+02  5.10000000000000e+01   3.85514052382771e-06
+  1.35000000000000e+02  5.70000000000000e+01   2.41570759203158e-06
+  1.35000000000000e+02  6.30000000000000e+01   9.06474009559357e-07
+  1.35000000000000e+02  6.90000000000000e+01   2.05076852032843e-07
+  1.35000000000000e+02  7.50000000000000e+01   2.81566994672723e-08
+  1.35000000000000e+02  8.10000000000000e+01   2.35704016506120e-09
+  1.35000000000000e+02  8.70000000000000e+01   1.20563495672299e-10
+  1.35000000000000e+02  9.30000000000000e+01   3.76832350092827e-12
+  1.35000000000000e+02  9.90000000000000e+01   7.11323665915296e-14
   1.35000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.35000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.35000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -716,22 +716,22 @@
   1.35000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
   1.41000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.41000000000000e+02  9.00000000000000e+00   5.07865383024362e-11
-  1.41000000000000e+02  1.50000000000000e+01   1.06746325917939e-09
-  1.41000000000000e+02  2.10000000000000e+01   1.36088210807972e-08
-  1.41000000000000e+02  2.70000000000000e+01   1.05232846724254e-07
-  1.41000000000000e+02  3.30000000000000e+01   4.93566167022428e-07
-  1.41000000000000e+02  3.90000000000000e+01   1.40411505243489e-06
-  1.41000000000000e+02  4.50000000000000e+01   2.42283176686316e-06
-  1.41000000000000e+02  5.10000000000000e+01   2.53575374198088e-06
-  1.41000000000000e+02  5.70000000000000e+01   1.60973409409085e-06
-  1.41000000000000e+02  6.30000000000000e+01   6.19818395050085e-07
-  1.41000000000000e+02  6.90000000000000e+01   1.44756485360197e-07
-  1.41000000000000e+02  7.50000000000000e+01   2.05057117273671e-08
-  1.41000000000000e+02  8.10000000000000e+01   1.76187426541929e-09
-  1.41000000000000e+02  8.70000000000000e+01   9.18201971439243e-11
-  1.41000000000000e+02  9.30000000000000e+01   2.90245016026392e-12
-  1.41000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.41000000000000e+02  9.00000000000000e+00   1.95528911683649e-12
+  1.41000000000000e+02  1.50000000000000e+01   4.27818475464450e-11
+  1.41000000000000e+02  2.10000000000000e+01   5.57994733327525e-10
+  1.41000000000000e+02  2.70000000000000e+01   4.42608852853877e-09
+  1.41000000000000e+02  3.30000000000000e+01   2.12920353936734e-08
+  1.41000000000000e+02  3.90000000000000e+01   6.18894499795504e-08
+  1.41000000000000e+02  4.50000000000000e+01   1.08310316516964e-07
+  1.41000000000000e+02  5.10000000000000e+01   1.13876102297450e-07
+  1.41000000000000e+02  5.70000000000000e+01   7.19353734282661e-08
+  1.41000000000000e+02  6.30000000000000e+01   2.73655257725824e-08
+  1.41000000000000e+02  6.90000000000000e+01   6.29199999596332e-09
+  1.41000000000000e+02  7.50000000000000e+01   8.77580953908938e-10
+  1.41000000000000e+02  8.10000000000000e+01   7.44513034593390e-11
+  1.41000000000000e+02  8.70000000000000e+01   3.84696050506318e-12
+  1.41000000000000e+02  9.30000000000000e+01   1.21074707594911e-13
+  1.41000000000000e+02  9.90000000000000e+01   2.30565527339856e-15
   1.41000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.41000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.41000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -747,22 +747,22 @@
   1.41000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
   1.47000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.47000000000000e+02  9.00000000000000e+00   0.00000000000000e+00
-  1.47000000000000e+02  1.50000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  2.10000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  2.70000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  3.30000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  3.90000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  4.50000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  5.10000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  5.70000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  6.30000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  6.90000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  7.50000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  8.10000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  8.70000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  9.30000000000000e+01   0.00000000000000e+00
-  1.47000000000000e+02  9.90000000000000e+01   0.00000000000000e+00
+  1.47000000000000e+02  9.00000000000000e+00   3.84406620656399e-14
+  1.47000000000000e+02  1.50000000000000e+01   8.12070570161335e-13
+  1.47000000000000e+02  2.10000000000000e+01   1.04051763118127e-11
+  1.47000000000000e+02  2.70000000000000e+01   8.08644942062184e-11
+  1.47000000000000e+02  3.30000000000000e+01   3.81170309154905e-10
+  1.47000000000000e+02  3.90000000000000e+01   1.08976539602304e-09
+  1.47000000000000e+02  4.50000000000000e+01   1.88972984218975e-09
+  1.47000000000000e+02  5.10000000000000e+01   1.98755515153176e-09
+  1.47000000000000e+02  5.70000000000000e+01   1.26791872189061e-09
+  1.47000000000000e+02  6.30000000000000e+01   4.90587411271551e-10
+  1.47000000000000e+02  6.90000000000000e+01   1.15131494983439e-10
+  1.47000000000000e+02  7.50000000000000e+01   1.63879506433389e-11
+  1.47000000000000e+02  8.10000000000000e+01   1.41484188962263e-12
+  1.47000000000000e+02  8.70000000000000e+01   7.40873278270026e-14
+  1.47000000000000e+02  9.30000000000000e+01   2.35305842947384e-15
+  1.47000000000000e+02  9.90000000000000e+01   4.53288030099472e-17
   1.47000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.47000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.47000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
index e212e00d5..390dcd6b6 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
@@ -282,22 +282,22 @@
   5.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   5.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  5.70000000000000e+01  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325772e-02
-  5.70000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
-  5.70000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  5.70000000000000e+01  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
-  5.70000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  5.70000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751385e-02
-  5.70000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  5.70000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  5.70000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  5.70000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  5.70000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  5.70000000000000e+01  7.50000000000000e+01  -4.01544140931966e-01 -3.08157872242057e-02
-  5.70000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697257e-02
-  5.70000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  5.70000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  5.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  5.70000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  1.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   5.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   5.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   5.70000000000000e+01  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -313,22 +313,22 @@
   5.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   6.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  6.30000000000000e+01  9.00000000000000e+00  -4.23729828734275e-01 -3.37681876325771e-02
-  6.30000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
-  6.30000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  6.30000000000000e+01  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
-  6.30000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  6.30000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  6.30000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  6.30000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  6.30000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  6.30000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  6.30000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  6.30000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  6.30000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  6.30000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  6.30000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  6.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  6.30000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  6.30000000000000e+01  1.50000000000000e+01  -7.30829014486032e-02  1.31114048227623e-02
+  6.30000000000000e+01  2.10000000000000e+01  -1.12462389385726e-01  8.23332341527212e-03
+  6.30000000000000e+01  2.70000000000000e+01  -1.60931328961418e-01  2.45325770005221e-03
+  6.30000000000000e+01  3.30000000000000e+01  -2.12691624659939e-01 -3.49455732811004e-03
+  6.30000000000000e+01  3.90000000000000e+01  -2.57304169725280e-01 -8.47184279304864e-03
+  6.30000000000000e+01  4.50000000000000e+01  -2.82986874513859e-01 -1.12845200896567e-02
+  6.30000000000000e+01  5.10000000000000e+01  -2.82046775489479e-01 -1.11804933456070e-02
+  6.30000000000000e+01  5.70000000000000e+01  -2.54760224904426e-01 -8.18679271908102e-03
+  6.30000000000000e+01  6.30000000000000e+01  -2.09239201387553e-01 -3.09823048394965e-03
+  6.30000000000000e+01  6.90000000000000e+01  -1.57357557069804e-01  2.87734136700596e-03
+  6.30000000000000e+01  7.50000000000000e+01  -1.09336206575395e-01  8.61804076551365e-03
+  6.30000000000000e+01  8.10000000000000e+01  -7.06551155263399e-02  1.34199593877749e-02
+  6.30000000000000e+01  8.70000000000000e+01  -4.24996340819022e-02  1.70246865112406e-02
+  6.30000000000000e+01  9.30000000000000e+01  -2.37026577091199e-02  1.94804695116170e-02
+  6.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   6.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.30000000000000e+01  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -344,22 +344,22 @@
   6.30000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   6.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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-  6.90000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
-  6.90000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  6.90000000000000e+01  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
-  6.90000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  6.90000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  6.90000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  6.90000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  6.90000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  6.90000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  6.90000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  6.90000000000000e+01  7.50000000000000e+01  -4.01544140931966e-01 -3.08157872242057e-02
-  6.90000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  6.90000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  6.90000000000000e+01  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
-  6.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  6.90000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  6.90000000000000e+01  1.50000000000000e+01  -1.14240707475659e-01  8.01663467776393e-03
+  6.90000000000000e+01  2.10000000000000e+01  -1.80219949948826e-01  1.78947518745239e-04
+  6.90000000000000e+01  2.70000000000000e+01  -2.65746903016668e-01 -9.57330880245146e-03
+  6.90000000000000e+01  3.30000000000000e+01  -3.62154146458279e-01 -2.03374536488742e-02
+  6.90000000000000e+01  3.90000000000000e+01  -4.49295777628603e-01 -3.00740625839733e-02
+  6.90000000000000e+01  4.50000000000000e+01  -5.01163094248632e-01 -3.59293595181402e-02
+  6.90000000000000e+01  5.10000000000000e+01  -4.99354384451759e-01 -3.57246656988388e-02
+  6.90000000000000e+01  5.70000000000000e+01  -4.44492583854065e-01 -2.95342618510412e-02
+  6.90000000000000e+01  6.30000000000000e+01  -3.55857100564000e-01 -1.96318166320852e-02
+  6.90000000000000e+01  6.90000000000000e+01  -2.59508503668778e-01 -8.86383110721839e-03
+  6.90000000000000e+01  7.50000000000000e+01  -1.75009208418600e-01  7.92740370203956e-04
+  6.90000000000000e+01  8.10000000000000e+01  -1.10454761532815e-01  8.47871402850777e-03
+  6.90000000000000e+01  8.70000000000000e+01  -6.54855185922513e-02  1.40747270528627e-02
+  6.90000000000000e+01  9.30000000000000e+01  -3.62966665813553e-02  1.78310469739007e-02
+  6.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   6.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.90000000000000e+01  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -375,22 +375,22 @@
   6.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   7.50000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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-  7.50000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
-  7.50000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  7.50000000000000e+01  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397784e-02
-  7.50000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  7.50000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  7.50000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  7.50000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  7.50000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  7.50000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  7.50000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  7.50000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  7.50000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  7.50000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  7.50000000000000e+01  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
-  7.50000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  7.50000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  7.50000000000000e+01  1.50000000000000e+01  -1.66271241869876e-01  1.82802673524826e-03
+  7.50000000000000e+01  2.10000000000000e+01  -2.70513880180216e-01 -1.01099940935327e-02
+  7.50000000000000e+01  2.70000000000000e+01  -4.11456733484773e-01 -2.58649586473404e-02
+  7.50000000000000e+01  3.30000000000000e+01  -5.75805956943008e-01 -4.47607280224695e-02
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+  7.50000000000000e+01  4.50000000000000e+01  -8.15384865859448e-01 -7.58325531020565e-02
+  7.50000000000000e+01  5.10000000000000e+01  -8.12442855009552e-01 -7.54342476892430e-02
+  7.50000000000000e+01  5.70000000000000e+01  -7.18424745894029e-01 -6.25443212498629e-02
+  7.50000000000000e+01  6.30000000000000e+01  -5.65407046670154e-01 -4.35465841739538e-02
+  7.50000000000000e+01  6.90000000000000e+01  -4.01352807610048e-01 -2.47296246919346e-02
+  7.50000000000000e+01  7.50000000000000e+01  -2.62365278070198e-01 -9.18532969562894e-03
+  7.50000000000000e+01  8.10000000000000e+01  -1.60934785398455e-01  2.44011112073537e-03
+  7.50000000000000e+01  8.70000000000000e+01  -9.35018889626805e-02  1.05621404013200e-02
+  7.50000000000000e+01  9.30000000000000e+01  -5.12885713774541e-02  1.58896767623501e-02
+  7.50000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   7.50000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   7.50000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   7.50000000000000e+01  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -406,22 +406,22 @@
   7.50000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   8.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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-  8.10000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
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-  8.10000000000000e+01  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
-  8.10000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  8.10000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  8.10000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  8.10000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  8.10000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  8.10000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  8.10000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  8.10000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  8.10000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  8.10000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  8.10000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  8.10000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  8.10000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  8.10000000000000e+01  1.50000000000000e+01  -2.23737863832545e-01 -4.74263821295943e-03
+  8.10000000000000e+01  2.10000000000000e+01  -3.76013962019709e-01 -2.18828891871239e-02
+  8.10000000000000e+01  2.70000000000000e+01  -5.87523372510173e-01 -4.61530855432196e-02
+  8.10000000000000e+01  3.30000000000000e+01  -8.35238727046115e-01 -7.86791651166945e-02
+  8.10000000000000e+01  3.90000000000000e+01  -1.04893298033680e+00 -1.15970341635566e-01
+  8.10000000000000e+01  4.50000000000000e+01  -1.15846041588119e+00 -1.43801905209661e-01
+  8.10000000000000e+01  5.10000000000000e+01  -1.15506245276505e+00 -1.42999017930735e-01
+  8.10000000000000e+01  5.70000000000000e+01  -1.03855472284498e+00 -1.14098421640909e-01
+  8.10000000000000e+01  6.30000000000000e+01  -8.20316656518335e-01 -7.66332965155655e-02
+  8.10000000000000e+01  6.90000000000000e+01  -5.72711604187512e-01 -4.44173420706520e-02
+  8.10000000000000e+01  7.50000000000000e+01  -3.64299859116362e-01 -2.05837130250728e-02
+  8.10000000000000e+01  8.10000000000000e+01  -2.17283938221430e-01 -4.07834264924847e-03
+  8.10000000000000e+01  8.70000000000000e+01  -1.23483704666331e-01  6.89840993494766e-03
+  8.10000000000000e+01  9.30000000000000e+01  -6.68674401812500e-02  1.38997837608133e-02
+  8.10000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   8.10000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.10000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.10000000000000e+01  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -437,22 +437,22 @@
   8.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   8.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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-  8.70000000000000e+01  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397784e-02
-  8.70000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  8.70000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  8.70000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  8.70000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  8.70000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  8.70000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  8.70000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  8.70000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  8.70000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  8.70000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  8.70000000000000e+01  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
-  8.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  8.70000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  8.70000000000000e+01  1.50000000000000e+01  -2.75671150382294e-01 -1.04943151865995e-02
+  8.70000000000000e+01  2.10000000000000e+01  -4.76356481147050e-01 -3.31206227587992e-02
+  8.70000000000000e+01  2.70000000000000e+01  -7.56779595951385e-01 -6.75802999274007e-02
+  8.70000000000000e+01  3.30000000000000e+01  -1.06869072384436e+00 -1.20151645953998e-01
+  8.70000000000000e+01  3.90000000000000e+01  -1.25507552634516e+00 -1.93496493082723e-01
+  8.70000000000000e+01  4.50000000000000e+01  -1.18349979327968e+00 -2.67524613332385e-01
+  8.70000000000000e+01  5.10000000000000e+01  -1.18504250230860e+00 -2.65712974817903e-01
+  8.70000000000000e+01  5.70000000000000e+01  -1.24805043753604e+00 -1.90040900985827e-01
+  8.70000000000000e+01  6.30000000000000e+01  -1.05133057782365e+00 -1.16925115865956e-01
+  8.70000000000000e+01  6.90000000000000e+01  -7.37711331042743e-01 -6.51318292103113e-02
+  8.70000000000000e+01  7.50000000000000e+01  -4.61212105609169e-01 -3.14833250424223e-02
+  8.70000000000000e+01  8.10000000000000e+01  -2.69109402381253e-01 -9.94259948863179e-03
+  8.70000000000000e+01  8.70000000000000e+01  -1.50091924996391e-01  3.71933553350406e-03
+  8.70000000000000e+01  9.30000000000000e+01  -8.03054260000659e-02  1.22063832124885e-02
+  8.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   8.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -468,22 +468,22 @@
   8.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   9.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
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-  9.30000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
-  9.30000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  9.30000000000000e+01  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
-  9.30000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  9.30000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  9.30000000000000e+01  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  9.30000000000000e+01  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  9.30000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  9.30000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  9.30000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  9.30000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  9.30000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697257e-02
-  9.30000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  9.30000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  9.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  9.30000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  9.30000000000000e+01  1.50000000000000e+01  -3.08709648404201e-01 -1.40789247969730e-02
+  9.30000000000000e+01  2.10000000000000e+01  -5.42586302213686e-01 -4.06485326498604e-02
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+  9.30000000000000e+01  3.30000000000000e+01  -1.19448012856485e+00 -1.55542294719419e-01
+  9.30000000000000e+01  3.90000000000000e+01  -1.14237728690484e+00 -2.84937064302882e-01
+  9.30000000000000e+01  4.50000000000000e+01  -1.43461999384881e-03 -5.38001999545868e-01
+  9.30000000000000e+01  5.10000000000000e+01  -5.65917074967506e-02 -5.26796423076061e-01
+  9.30000000000000e+01  5.70000000000000e+01  -1.15007043719387e+00 -2.79071672388884e-01
+  9.30000000000000e+01  6.30000000000000e+01  -1.17806513740145e+00 -1.51195153911204e-01
+  9.30000000000000e+01  6.90000000000000e+01  -8.45410163696071e-01 -8.03793531115266e-02
+  9.30000000000000e+01  7.50000000000000e+01  -5.25192007924582e-01 -3.88342786641750e-02
+  9.30000000000000e+01  8.10000000000000e+01  -3.02677587788913e-01 -1.37035901831791e-02
+  9.30000000000000e+01  8.70000000000000e+01  -1.66921099867396e-01  1.73884249488505e-03
+  9.30000000000000e+01  9.30000000000000e+01  -8.86288980959628e-02  1.11681160661622e-02
+  9.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   9.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -499,22 +499,22 @@
   9.30000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   9.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
-  9.90000000000000e+01  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
-  9.90000000000000e+01  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  9.90000000000000e+01  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397784e-02
-  9.90000000000000e+01  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  9.90000000000000e+01  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  9.90000000000000e+01  4.50000000000000e+01  -4.03585306609480e-01 -1.02498578907452e+00
-  9.90000000000000e+01  5.10000000000000e+01  -7.84744920102732e-01 -3.54365902665524e-01
-  9.90000000000000e+01  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  9.90000000000000e+01  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  9.90000000000000e+01  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  9.90000000000000e+01  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  9.90000000000000e+01  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  9.90000000000000e+01  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  9.90000000000000e+01  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  9.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  9.90000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  9.90000000000000e+01  1.50000000000000e+01  -3.13101496634303e-01 -1.45515892026999e-02
+  9.90000000000000e+01  2.10000000000000e+01  -5.51526485301771e-01 -4.16738063199527e-02
+  9.90000000000000e+01  2.70000000000000e+01  -8.81562297155013e-01 -8.56599652233310e-02
+  9.90000000000000e+01  3.30000000000000e+01  -1.20808466685431e+00 -1.61030783059224e-01
+  9.90000000000000e+01  3.90000000000000e+01  -1.09135728972152e+00 -3.02252963036058e-01
+  9.90000000000000e+01  4.50000000000000e+01  -8.43358085373139e-01 -1.33450708288117e+00
+  9.90000000000000e+01  5.10000000000000e+01   7.02259192951009e-01 -6.73990244376505e-01
+  9.90000000000000e+01  5.70000000000000e+01  -1.10260550902047e+00 -2.95909228171418e-01
+  9.90000000000000e+01  6.30000000000000e+01  -1.19208821682903e+00 -1.56498319927155e-01
+  9.90000000000000e+01  6.90000000000000e+01  -8.59758550729080e-01 -8.25587087190544e-02
+  9.90000000000000e+01  7.50000000000000e+01  -5.33830178210988e-01 -3.98407615206778e-02
+  9.90000000000000e+01  8.10000000000000e+01  -3.07180206887594e-01 -1.42068013757078e-02
+  9.90000000000000e+01  8.70000000000000e+01  -1.69156997056944e-01  1.47729720105312e-03
+  9.90000000000000e+01  9.30000000000000e+01  -8.97250006915601e-02  1.10319862495628e-02
+  9.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   9.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -530,22 +530,22 @@
   9.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.05000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
-  1.05000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
-  1.05000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.05000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397784e-02
-  1.05000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.05000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  1.05000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.05000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.05000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.05000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.05000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.05000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  1.05000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  1.05000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  1.05000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  1.05000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.05000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.05000000000000e+02  1.50000000000000e+01  -2.87492549904398e-01 -1.17829784517237e-02
+  1.05000000000000e+02  2.10000000000000e+01  -4.99844179441176e-01 -3.57775907743657e-02
+  1.05000000000000e+02  2.70000000000000e+01  -7.96109302904741e-01 -7.30111344880651e-02
+  1.05000000000000e+02  3.30000000000000e+01  -1.11731308755062e+00 -1.31778471884272e-01
+  1.05000000000000e+02  3.90000000000000e+01  -1.25586613333789e+00 -2.19963242533241e-01
+  1.05000000000000e+02  4.50000000000000e+01  -1.03188320783626e+00 -3.19263752363513e-01
+  1.05000000000000e+02  5.10000000000000e+01  -1.03703809503667e+00 -3.16964383710018e-01
+  1.05000000000000e+02  5.70000000000000e+01  -1.25212310694295e+00 -2.15853218988085e-01
+  1.05000000000000e+02  6.30000000000000e+01  -1.09994173261738e+00 -1.28196052616247e-01
+  1.05000000000000e+02  6.90000000000000e+01  -7.76131373548912e-01 -7.03704941336901e-02
+  1.05000000000000e+02  7.50000000000000e+01  -4.83899562375671e-01 -3.40711096152526e-02
+  1.05000000000000e+02  8.10000000000000e+01  -2.81061038075050e-01 -1.12839691383702e-02
+  1.05000000000000e+02  8.70000000000000e+01  -1.56117235887121e-01  3.00777355396872e-03
+  1.05000000000000e+02  9.30000000000000e+01  -8.33005524074234e-02  1.18318443607379e-02
+  1.05000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.05000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -561,22 +561,22 @@
   1.05000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.11000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
-  1.11000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
-  1.11000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.11000000000000e+02  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
-  1.11000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.11000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  1.11000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.11000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.11000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.11000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.11000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.11000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  1.11000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  1.11000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  1.11000000000000e+02  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
-  1.11000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.11000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.11000000000000e+02  1.50000000000000e+01  -2.39594231788411e-01 -6.51547302189004e-03
+  1.11000000000000e+02  2.10000000000000e+01  -4.06154344539352e-01 -2.52442452817199e-02
+  1.11000000000000e+02  2.70000000000000e+01  -6.38394992958446e-01 -5.23251145020252e-02
+  1.11000000000000e+02  3.30000000000000e+01  -9.08195559776234e-01 -8.99603457953217e-02
+  1.11000000000000e+02  3.90000000000000e+01  -1.12980310942798e+00 -1.35268021462350e-01
+  1.11000000000000e+02  4.50000000000000e+01  -1.22644822357491e+00 -1.71023243700368e-01
+  1.11000000000000e+02  5.10000000000000e+01  -1.22348569473267e+00 -1.70033067328821e-01
+  1.11000000000000e+02  5.70000000000000e+01  -1.11942328361249e+00 -1.33039090061012e-01
+  1.11000000000000e+02  6.30000000000000e+01  -8.92247569253792e-01 -8.76085559455678e-02
+  1.11000000000000e+02  6.90000000000000e+01  -6.22259417142643e-01 -5.03920344531086e-02
+  1.11000000000000e+02  7.50000000000000e+01  -3.93410048030796e-01 -2.38390835158457e-02
+  1.11000000000000e+02  8.10000000000000e+01  -2.33000211211067e-01 -5.86677838857603e-03
+  1.11000000000000e+02  8.70000000000000e+01  -1.31640859424035e-01  5.91709899939206e-03
+  1.11000000000000e+02  9.30000000000000e+01  -7.10246051345373e-02  1.33736355678004e-02
+  1.11000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.11000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -592,22 +592,22 @@
   1.11000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.17000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
-  1.17000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
-  1.17000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.17000000000000e+02  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
-  1.17000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.17000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  1.17000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.17000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.17000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.17000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.17000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.17000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  1.17000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  1.17000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  1.17000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  1.17000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.17000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.17000000000000e+02  1.50000000000000e+01  -1.82381577712272e-01 -3.91272995445570e-05
+  1.17000000000000e+02  2.10000000000000e+01  -2.99492600354043e-01 -1.33551979292883e-02
+  1.17000000000000e+02  2.70000000000000e+01  -4.59353824960321e-01 -3.12673656457004e-02
+  1.17000000000000e+02  3.30000000000000e+01  -6.46780713638853e-01 -5.33693273218043e-02
+  1.17000000000000e+02  3.90000000000000e+01  -8.17498823948574e-01 -7.61164034561235e-02
+  1.17000000000000e+02  4.50000000000000e+01  -9.16911407038721e-01 -9.14829063197811e-02
+  1.17000000000000e+02  5.10000000000000e+01  -9.13683537779126e-01 -9.09986689631673e-02
+  1.17000000000000e+02  5.70000000000000e+01  -8.08681384798937e-01 -7.49231429714600e-02
+  1.17000000000000e+02  6.30000000000000e+01  -6.35058448687896e-01 -5.19575346245097e-02
+  1.17000000000000e+02  6.90000000000000e+01  -4.47961521015122e-01 -2.99795680539136e-02
+  1.17000000000000e+02  7.50000000000000e+01  -2.90374380289253e-01 -1.23283830834535e-02
+  1.17000000000000e+02  8.10000000000000e+01  -1.76650657136364e-01  6.02375764459565e-04
+  1.17000000000000e+02  8.70000000000000e+01  -1.01988927575254e-01  9.51550030003773e-03
+  1.17000000000000e+02  9.30000000000000e+01  -5.57471123824140e-02  1.53172716681929e-02
+  1.17000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.17000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -623,22 +623,22 @@
   1.17000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.23000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
-  1.23000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465667e-02
-  1.23000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.23000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
-  1.23000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.23000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  1.23000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.23000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.23000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.23000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.23000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.23000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  1.23000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697257e-02
-  1.23000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  1.23000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  1.23000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.23000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.23000000000000e+02  1.50000000000000e+01  -1.28006586712693e-01  6.35380654689500e-03
+  1.23000000000000e+02  2.10000000000000e+01  -2.03607441684697e-01 -2.52232337914763e-03
+  1.23000000000000e+02  2.70000000000000e+01  -3.02883984584589e-01 -1.37360074851737e-02
+  1.23000000000000e+02  3.30000000000000e+01  -4.16051621807366e-01 -2.63807174142411e-02
+  1.23000000000000e+02  3.90000000000000e+01  -5.19069933151223e-01 -3.81106510060009e-02
+  1.23000000000000e+02  4.50000000000000e+01  -5.80557224412154e-01 -4.53347579214990e-02
+  1.23000000000000e+02  5.10000000000000e+01  -5.78443475045166e-01 -4.50871121698480e-02
+  1.23000000000000e+02  5.70000000000000e+01  -5.13457457951309e-01 -3.74670626743282e-02
+  1.23000000000000e+02  6.30000000000000e+01  -4.08717919610346e-01 -2.55562362961686e-02
+  1.23000000000000e+02  6.90000000000000e+01  -2.95674340018449e-01 -1.29225429427789e-02
+  1.23000000000000e+02  7.50000000000000e+01  -1.97650822611718e-01 -1.82907416786831e-03
+  1.23000000000000e+02  8.10000000000000e+01  -1.23780565613774e-01  6.86208233037622e-03
+  1.23000000000000e+02  8.70000000000000e+01  -7.30005585586927e-02  1.31236300771911e-02
+  1.23000000000000e+02  9.30000000000000e+01  -4.03587449072571e-02  1.73025549846526e-02
+  1.23000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.23000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.23000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.23000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -654,22 +654,22 @@
   1.23000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.29000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325772e-02
-  1.29000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
-  1.29000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.29000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
-  1.29000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.29000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751384e-02
-  1.29000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.29000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.29000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.29000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.29000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.29000000000000e+02  7.50000000000000e+01  -4.01544140931966e-01 -3.08157872242057e-02
-  1.29000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  1.29000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  1.29000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932755e-02
-  1.29000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.29000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.29000000000000e+02  1.50000000000000e+01  -8.35317542699391e-02  1.17997195893702e-02
+  1.29000000000000e+02  2.10000000000000e+01  -1.29405751615904e-01  6.17942889116123e-03
+  1.29000000000000e+02  2.70000000000000e+01  -1.86885503376402e-01 -5.93430488443120e-04
+  1.29000000000000e+02  3.30000000000000e+01  -2.49718119986212e-01 -7.76743067171541e-03
+  1.29000000000000e+02  3.90000000000000e+01  -3.05266468754815e-01 -1.40001579974165e-02
+  1.29000000000000e+02  4.50000000000000e+01  -3.37915556068525e-01 -1.76433025355849e-02
+  1.29000000000000e+02  5.10000000000000e+01  -3.36739733457963e-01 -1.75112388884872e-02
+  1.29000000000000e+02  5.70000000000000e+01  -3.02125940372581e-01 -1.36460689529692e-02
+  1.29000000000000e+02  6.30000000000000e+01  -2.45542781848051e-01 -7.29037904020686e-03
+  1.29000000000000e+02  6.90000000000000e+01  -1.82653245618855e-01 -9.68280740420694e-05
+  1.29000000000000e+02  7.50000000000000e+01  -1.25767068791051e-01  6.62205542468052e-03
+  1.29000000000000e+02  8.10000000000000e+01  -8.07641595800810e-02  1.21477459088095e-02
+  1.29000000000000e+02  8.70000000000000e+01  -4.84122535955971e-02  1.62600389456831e-02
+  1.29000000000000e+02  9.30000000000000e+01  -2.69644883395515e-02  1.90517655449709e-02
+  1.29000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.29000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.29000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.29000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -685,22 +685,22 @@
   1.29000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.35000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
-  1.35000000000000e+02  1.50000000000000e+01  -4.21714210086509e-01 -3.34999555465668e-02
-  1.35000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.35000000000000e+02  2.70000000000000e+01  -4.17681436574574e-01 -3.29632869397784e-02
-  1.35000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.35000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751385e-02
-  1.35000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.35000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.35000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.35000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.35000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.35000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  1.35000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697256e-02
-  1.35000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  1.35000000000000e+02  9.30000000000000e+01  -3.95497062764369e-01 -3.00110613932756e-02
-  1.35000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.35000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.35000000000000e+02  1.50000000000000e+01  -5.08117499324778e-02  1.59498995999898e-02
+  1.35000000000000e+02  2.10000000000000e+01  -7.73689047719194e-02  1.25714637747527e-02
+  1.35000000000000e+02  2.70000000000000e+01  -1.09252816535235e-01  8.62173741793793e-03
+  1.35000000000000e+02  3.30000000000000e+01  -1.42649206294193e-01  4.59672048453072e-03
+  1.35000000000000e+02  3.90000000000000e+01  -1.71176302394111e-01  1.23501551404298e-03
+  1.35000000000000e+02  4.50000000000000e+01  -1.87575793942247e-01 -6.70629335868714e-04
+  1.35000000000000e+02  5.10000000000000e+01  -1.86962173009628e-01 -5.98724681200443e-04
+  1.35000000000000e+02  5.70000000000000e+01  -1.69516883249133e-01  1.43129473224538e-03
+  1.35000000000000e+02  6.30000000000000e+01  -1.40388600320247e-01  4.86902841014149e-03
+  1.35000000000000e+02  6.90000000000000e+01  -1.06882753353596e-01  8.91431539438651e-03
+  1.35000000000000e+02  7.50000000000000e+01  -7.52542305856809e-02  1.28392887684706e-02
+  1.35000000000000e+02  8.10000000000000e+01  -4.91396282541737e-02  1.61661681232738e-02
+  1.35000000000000e+02  8.70000000000000e+01  -2.97290113464362e-02  1.86891944457090e-02
+  1.35000000000000e+02  9.30000000000000e+01  -1.66117242062212e-02  2.04157206820989e-02
+  1.35000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.35000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.35000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.35000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -716,22 +716,22 @@
   1.35000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.41000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  9.00000000000000e+00  -4.23729828734276e-01 -3.37681876325771e-02
-  1.41000000000000e+02  1.50000000000000e+01  -4.21714210086508e-01 -3.34999555465667e-02
-  1.41000000000000e+02  2.10000000000000e+01  -4.19698046954173e-01 -3.32316510022906e-02
-  1.41000000000000e+02  2.70000000000000e+01  -4.17681436574573e-01 -3.29632869397783e-02
-  1.41000000000000e+02  3.30000000000000e+01  -4.15664476271390e-01 -3.26948763105543e-02
-  1.41000000000000e+02  3.90000000000000e+01  -4.13647263435903e-01 -3.24264320751385e-02
-  1.41000000000000e+02  4.50000000000000e+01  -4.11629895508185e-01 -3.21579672005444e-02
-  1.41000000000000e+02  5.10000000000000e+01  -4.09612469958285e-01 -3.18894946577746e-02
-  1.41000000000000e+02  5.70000000000000e+01  -4.07595084267386e-01 -3.16210274193132e-02
-  1.41000000000000e+02  6.30000000000000e+01  -4.05577835908968e-01 -3.13525784566193e-02
-  1.41000000000000e+02  6.90000000000000e+01  -4.03560822329971e-01 -3.10841607376202e-02
-  1.41000000000000e+02  7.50000000000000e+01  -4.01544140931967e-01 -3.08157872242057e-02
-  1.41000000000000e+02  8.10000000000000e+01  -3.99527889052354e-01 -3.05474708697257e-02
-  1.41000000000000e+02  8.70000000000000e+01  -3.97512163945575e-01 -3.02792246164903e-02
-  1.41000000000000e+02  9.30000000000000e+01  -3.95497062764368e-01 -3.00110613932755e-02
-  1.41000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.41000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.41000000000000e+02  1.50000000000000e+01  -2.87154615704083e-02  1.88217543974636e-02
+  1.41000000000000e+02  2.10000000000000e+01  -4.33673418655749e-02  1.69115641429558e-02
+  1.41000000000000e+02  2.70000000000000e+01  -6.04736360951691e-02  1.47116006354135e-02
+  1.41000000000000e+02  3.30000000000000e+01  -7.78170891460334e-02  1.25161739522562e-02
+  1.41000000000000e+02  3.90000000000000e+01  -9.21963290715356e-02  1.07228262678561e-02
+  1.41000000000000e+02  4.50000000000000e+01  -1.00290979110352e-01  9.72390613948836e-03
+  1.41000000000000e+02  5.10000000000000e+01  -9.99790840402621e-02  9.76262595616940e-03
+  1.41000000000000e+02  5.70000000000000e+01  -9.13425321912860e-02  1.08295539674071e-02
+  1.41000000000000e+02  6.30000000000000e+01  -7.66282986665563e-02  1.26665885669291e-02
+  1.41000000000000e+02  6.90000000000000e+01  -5.91938021908305e-02  1.48758783310176e-02
+  1.41000000000000e+02  7.50000000000000e+01  -4.21969047340897e-02  1.70638255685978e-02
+  1.41000000000000e+02  8.10000000000000e+01  -2.77725618482000e-02  1.89456739766976e-02
+  1.41000000000000e+02  8.70000000000000e+01  -1.68584883248640e-02  2.03830969987383e-02
+  1.41000000000000e+02  9.30000000000000e+01  -9.42304383393532e-03  2.13678825217991e-02
+  1.41000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.41000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.41000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.41000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -747,22 +747,22 @@
   1.41000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
   1.47000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.47000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.47000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.47000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.47000000000000e+02  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
index 51f0e7c3b..ea3222be0 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   2.92908122765982e+01
-  0.00000000000000e+00  6.00000000000000e+00   2.92908122765982e+01
-  0.00000000000000e+00  1.20000000000000e+01   2.92656441858326e+01
-  0.00000000000000e+00  1.80000000000000e+01   2.91900938057845e+01
-  0.00000000000000e+00  2.40000000000000e+01   2.90640899278617e+01
-  0.00000000000000e+00  3.00000000000000e+01   2.88876706019540e+01
-  0.00000000000000e+00  3.60000000000000e+01   2.86611059684858e+01
-  0.00000000000000e+00  4.20000000000000e+01   2.83849885000766e+01
-  0.00000000000000e+00  4.80000000000000e+01   2.80603157511254e+01
-  0.00000000000000e+00  5.40000000000000e+01   2.76885995850273e+01
-  0.00000000000000e+00  6.00000000000000e+01   2.72720335948598e+01
-  0.00000000000000e+00  6.60000000000000e+01   2.68137310632798e+01
-  0.00000000000000e+00  7.20000000000000e+01   2.63180247891000e+01
-  0.00000000000000e+00  7.80000000000000e+01   2.57907879727001e+01
-  0.00000000000000e+00  8.40000000000000e+01   2.52396846623119e+01
-  0.00000000000000e+00  9.00000000000000e+01   2.46742103823500e+01
-  0.00000000000000e+00  9.60000000000000e+01   2.41053651127552e+01
-  0.00000000000000e+00  1.02000000000000e+02   2.35448827951976e+01
-  0.00000000000000e+00  1.08000000000000e+02   2.30041521284359e+01
-  0.00000000000000e+00  1.14000000000000e+02   2.24931985083100e+01
-  0.00000000000000e+00  1.20000000000000e+02   2.20200545677050e+01
-  0.00000000000000e+00  1.26000000000000e+02   2.15905993202723e+01
-  0.00000000000000e+00  1.32000000000000e+02   2.12087500660070e+01
-  0.00000000000000e+00  1.38000000000000e+02   2.08768372812820e+01
-  0.00000000000000e+00  1.44000000000000e+02   2.05960275701996e+01
-  0.00000000000000e+00  1.50000000000000e+02   2.03667122416486e+01
-  0.00000000000000e+00  1.56000000000000e+02   2.01888271659000e+01
-  0.00000000000000e+00  1.62000000000000e+02   2.00620978904264e+01
-  0.00000000000000e+00  1.68000000000000e+02   1.99862146462351e+01
-  0.00000000000000e+00  1.74000000000000e+02   1.99609480390040e+01
-  0.00000000000000e+00  1.80000000000000e+02   1.99609480390040e+01
+  0.00000000000000e+00  0.00000000000000e+00   2.84963690968115e+01
+  0.00000000000000e+00  6.00000000000000e+00   2.84963690968115e+01
+  0.00000000000000e+00  1.20000000000000e+01   2.84741008963900e+01
+  0.00000000000000e+00  1.80000000000000e+01   2.84061147643490e+01
+  0.00000000000000e+00  2.40000000000000e+01   2.82891905871150e+01
+  0.00000000000000e+00  3.00000000000000e+01   2.81189382200150e+01
+  0.00000000000000e+00  3.60000000000000e+01   2.78909910897216e+01
+  0.00000000000000e+00  4.20000000000000e+01   2.76022549326550e+01
+  0.00000000000000e+00  4.80000000000000e+01   2.72519651526014e+01
+  0.00000000000000e+00  5.40000000000000e+01   2.68423669405244e+01
+  0.00000000000000e+00  6.00000000000000e+01   2.63789185872647e+01
+  0.00000000000000e+00  6.60000000000000e+01   2.58700176214595e+01
+  0.00000000000000e+00  7.20000000000000e+01   2.53263418363271e+01
+  0.00000000000000e+00  7.80000000000000e+01   2.47599549445986e+01
+  0.00000000000000e+00  8.40000000000000e+01   2.41833490421025e+01
+  0.00000000000000e+00  9.00000000000000e+01   2.36085774608959e+01
+  0.00000000000000e+00  9.60000000000000e+01   2.30465838634514e+01
+  0.00000000000000e+00  1.02000000000000e+02   2.25067808938089e+01
+  0.00000000000000e+00  1.08000000000000e+02   2.19968651378686e+01
+  0.00000000000000e+00  1.14000000000000e+02   2.15228217437135e+01
+  0.00000000000000e+00  1.20000000000000e+02   2.10890528488593e+01
+  0.00000000000000e+00  1.26000000000000e+02   2.06985825982044e+01
+  0.00000000000000e+00  1.32000000000000e+02   2.03533010697633e+01
+  0.00000000000000e+00  1.38000000000000e+02   2.00542216819697e+01
+  0.00000000000000e+00  1.44000000000000e+02   1.98017271836111e+01
+  0.00000000000000e+00  1.50000000000000e+02   1.95957869609813e+01
+  0.00000000000000e+00  1.56000000000000e+02   1.94361407725487e+01
+  0.00000000000000e+00  1.62000000000000e+02   1.93224432663145e+01
+  0.00000000000000e+00  1.68000000000000e+02   1.92543735528885e+01
+  0.00000000000000e+00  1.74000000000000e+02   1.92317102941247e+01
+  0.00000000000000e+00  1.80000000000000e+02   1.92317102941247e+01
 
-  6.00000000000000e+00  0.00000000000000e+00   2.92908122765982e+01
-  6.00000000000000e+00  6.00000000000000e+00   2.92908122765982e+01
-  6.00000000000000e+00  1.20000000000000e+01   2.92656441858326e+01
-  6.00000000000000e+00  1.80000000000000e+01   2.91900938057845e+01
-  6.00000000000000e+00  2.40000000000000e+01   2.90640899278617e+01
-  6.00000000000000e+00  3.00000000000000e+01   2.88876706019540e+01
-  6.00000000000000e+00  3.60000000000000e+01   2.86611059684858e+01
-  6.00000000000000e+00  4.20000000000000e+01   2.83849885000766e+01
-  6.00000000000000e+00  4.80000000000000e+01   2.80603157511254e+01
-  6.00000000000000e+00  5.40000000000000e+01   2.76885995850273e+01
-  6.00000000000000e+00  6.00000000000000e+01   2.72720335948598e+01
-  6.00000000000000e+00  6.60000000000000e+01   2.68137310632798e+01
-  6.00000000000000e+00  7.20000000000000e+01   2.63180247891000e+01
-  6.00000000000000e+00  7.80000000000000e+01   2.57907879727001e+01
-  6.00000000000000e+00  8.40000000000000e+01   2.52396846623119e+01
-  6.00000000000000e+00  9.00000000000000e+01   2.46742103823500e+01
-  6.00000000000000e+00  9.60000000000000e+01   2.41053651127552e+01
-  6.00000000000000e+00  1.02000000000000e+02   2.35448827951976e+01
-  6.00000000000000e+00  1.08000000000000e+02   2.30041521284359e+01
-  6.00000000000000e+00  1.14000000000000e+02   2.24931985083100e+01
-  6.00000000000000e+00  1.20000000000000e+02   2.20200545677050e+01
-  6.00000000000000e+00  1.26000000000000e+02   2.15905993202723e+01
-  6.00000000000000e+00  1.32000000000000e+02   2.12087500660070e+01
-  6.00000000000000e+00  1.38000000000000e+02   2.08768372812820e+01
-  6.00000000000000e+00  1.44000000000000e+02   2.05960275701996e+01
-  6.00000000000000e+00  1.50000000000000e+02   2.03667122416486e+01
-  6.00000000000000e+00  1.56000000000000e+02   2.01888271659000e+01
-  6.00000000000000e+00  1.62000000000000e+02   2.00620978904264e+01
-  6.00000000000000e+00  1.68000000000000e+02   1.99862146462351e+01
-  6.00000000000000e+00  1.74000000000000e+02   1.99609480390040e+01
-  6.00000000000000e+00  1.80000000000000e+02   1.99609480390040e+01
+  6.00000000000000e+00  0.00000000000000e+00   2.84963690968115e+01
+  6.00000000000000e+00  6.00000000000000e+00   2.84963690968115e+01
+  6.00000000000000e+00  1.20000000000000e+01   2.84741008963900e+01
+  6.00000000000000e+00  1.80000000000000e+01   2.84061147643490e+01
+  6.00000000000000e+00  2.40000000000000e+01   2.82891905871150e+01
+  6.00000000000000e+00  3.00000000000000e+01   2.81189382200150e+01
+  6.00000000000000e+00  3.60000000000000e+01   2.78909910897216e+01
+  6.00000000000000e+00  4.20000000000000e+01   2.76022549326550e+01
+  6.00000000000000e+00  4.80000000000000e+01   2.72519651526014e+01
+  6.00000000000000e+00  5.40000000000000e+01   2.68423669405244e+01
+  6.00000000000000e+00  6.00000000000000e+01   2.63789185872647e+01
+  6.00000000000000e+00  6.60000000000000e+01   2.58700176214595e+01
+  6.00000000000000e+00  7.20000000000000e+01   2.53263418363271e+01
+  6.00000000000000e+00  7.80000000000000e+01   2.47599549445986e+01
+  6.00000000000000e+00  8.40000000000000e+01   2.41833490421025e+01
+  6.00000000000000e+00  9.00000000000000e+01   2.36085774608959e+01
+  6.00000000000000e+00  9.60000000000000e+01   2.30465838634514e+01
+  6.00000000000000e+00  1.02000000000000e+02   2.25067808938089e+01
+  6.00000000000000e+00  1.08000000000000e+02   2.19968651378686e+01
+  6.00000000000000e+00  1.14000000000000e+02   2.15228217437135e+01
+  6.00000000000000e+00  1.20000000000000e+02   2.10890528488593e+01
+  6.00000000000000e+00  1.26000000000000e+02   2.06985825982044e+01
+  6.00000000000000e+00  1.32000000000000e+02   2.03533010697633e+01
+  6.00000000000000e+00  1.38000000000000e+02   2.00542216819697e+01
+  6.00000000000000e+00  1.44000000000000e+02   1.98017271836111e+01
+  6.00000000000000e+00  1.50000000000000e+02   1.95957869609813e+01
+  6.00000000000000e+00  1.56000000000000e+02   1.94361407725487e+01
+  6.00000000000000e+00  1.62000000000000e+02   1.93224432663145e+01
+  6.00000000000000e+00  1.68000000000000e+02   1.92543735528885e+01
+  6.00000000000000e+00  1.74000000000000e+02   1.92317102941247e+01
+  6.00000000000000e+00  1.80000000000000e+02   1.92317102941247e+01
 
-  1.20000000000000e+01  0.00000000000000e+00   2.93159798186991e+01
-  1.20000000000000e+01  6.00000000000000e+00   2.93159798186991e+01
-  1.20000000000000e+01  1.20000000000000e+01   2.92908349522312e+01
-  1.20000000000000e+01  1.80000000000000e+01   2.92153204740434e+01
-  1.20000000000000e+01  2.40000000000000e+01   2.90892976603017e+01
-  1.20000000000000e+01  3.00000000000000e+01   2.89127436510335e+01
-  1.20000000000000e+01  3.60000000000000e+01   2.86858827914090e+01
-  1.20000000000000e+01  4.20000000000000e+01   2.84092665264229e+01
-  1.20000000000000e+01  4.80000000000000e+01   2.80838371758712e+01
-  1.20000000000000e+01  5.40000000000000e+01   2.77110238920046e+01
-  1.20000000000000e+01  6.00000000000000e+01   2.72929015534816e+01
-  1.20000000000000e+01  6.60000000000000e+01   2.68324329449068e+01
-  1.20000000000000e+01  7.20000000000000e+01   2.63337904019033e+01
-  1.20000000000000e+01  7.80000000000000e+01   2.58027212335107e+01
-  1.20000000000000e+01  8.40000000000000e+01   2.52468701836033e+01
-  1.20000000000000e+01  9.00000000000000e+01   2.46758960915171e+01
-  1.20000000000000e+01  9.60000000000000e+01   2.41011842980874e+01
-  1.20000000000000e+01  1.02000000000000e+02   2.35350071824014e+01
-  1.20000000000000e+01  1.08000000000000e+02   2.29892635833149e+01
-  1.20000000000000e+01  1.14000000000000e+02   2.24742934853165e+01
-  1.20000000000000e+01  1.20000000000000e+02   2.19982099286852e+01
-  1.20000000000000e+01  1.26000000000000e+02   2.15667958716148e+01
-  1.20000000000000e+01  1.32000000000000e+02   2.11837809758631e+01
-  1.20000000000000e+01  1.38000000000000e+02   2.08512848044337e+01
-  1.20000000000000e+01  1.44000000000000e+02   2.05702795533171e+01
-  1.20000000000000e+01  1.50000000000000e+02   2.03409963929500e+01
-  1.20000000000000e+01  1.56000000000000e+02   2.01632488447314e+01
-  1.20000000000000e+01  1.62000000000000e+02   2.00366747761813e+01
-  1.20000000000000e+01  1.68000000000000e+02   1.99609063702689e+01
-  1.20000000000000e+01  1.74000000000000e+02   1.99356815034500e+01
-  1.20000000000000e+01  1.80000000000000e+02   1.99356815034500e+01
+  1.20000000000000e+01  0.00000000000000e+00   2.85186381219753e+01
+  1.20000000000000e+01  6.00000000000000e+00   2.85186381219753e+01
+  1.20000000000000e+01  1.20000000000000e+01   2.84969599040138e+01
+  1.20000000000000e+01  1.80000000000000e+01   2.84305839110863e+01
+  1.20000000000000e+01  2.40000000000000e+01   2.83158543762978e+01
+  1.20000000000000e+01  3.00000000000000e+01   2.81477852540060e+01
+  1.20000000000000e+01  3.60000000000000e+01   2.79213856319660e+01
+  1.20000000000000e+01  4.20000000000000e+01   2.76330318304873e+01
+  1.20000000000000e+01  4.80000000000000e+01   2.72816190671733e+01
+  1.20000000000000e+01  5.40000000000000e+01   2.68692917296981e+01
+  1.20000000000000e+01  6.00000000000000e+01   2.64016446050382e+01
+  1.20000000000000e+01  6.60000000000000e+01   2.58874046713837e+01
+  1.20000000000000e+01  7.20000000000000e+01   2.53376966722044e+01
+  1.20000000000000e+01  7.80000000000000e+01   2.47650634619473e+01
+  1.20000000000000e+01  8.40000000000000e+01   2.41824313843932e+01
+  1.20000000000000e+01  9.00000000000000e+01   2.36021875370993e+01
+  1.20000000000000e+01  9.60000000000000e+01   2.30354880841853e+01
+  1.20000000000000e+01  1.02000000000000e+02   2.24918367602844e+01
+  1.20000000000000e+01  1.08000000000000e+02   2.19789285831479e+01
+  1.20000000000000e+01  1.14000000000000e+02   2.15026839141926e+01
+  1.20000000000000e+01  1.20000000000000e+02   2.10674035029336e+01
+  1.20000000000000e+01  1.26000000000000e+02   2.06759881777909e+01
+  1.20000000000000e+01  1.32000000000000e+02   2.03301997190758e+01
+  1.20000000000000e+01  1.38000000000000e+02   2.00309293983594e+01
+  1.20000000000000e+01  1.44000000000000e+02   1.97784503123304e+01
+  1.20000000000000e+01  1.50000000000000e+02   1.95726405315042e+01
+  1.20000000000000e+01  1.56000000000000e+02   1.94131665976183e+01
+  1.20000000000000e+01  1.62000000000000e+02   1.92996292486123e+01
+  1.20000000000000e+01  1.68000000000000e+02   1.92316700232328e+01
+  1.20000000000000e+01  1.74000000000000e+02   1.92090458863818e+01
+  1.20000000000000e+01  1.80000000000000e+02   1.92090458863818e+01
 
-  1.80000000000000e+01  0.00000000000000e+00   2.93914365782143e+01
-  1.80000000000000e+01  6.00000000000000e+00   2.93914365782143e+01
-  1.80000000000000e+01  1.20000000000000e+01   2.93663954713693e+01
-  1.80000000000000e+01  1.80000000000000e+01   2.92910553789047e+01
-  1.80000000000000e+01  2.40000000000000e+01   2.91650367436304e+01
-  1.80000000000000e+01  3.00000000000000e+01   2.89881231096780e+01
-  1.80000000000000e+01  3.60000000000000e+01   2.87604149923879e+01
-  1.80000000000000e+01  4.20000000000000e+01   2.84823573926247e+01
-  1.80000000000000e+01  4.80000000000000e+01   2.81547425542505e+01
-  1.80000000000000e+01  5.40000000000000e+01   2.77787569831043e+01
-  1.80000000000000e+01  6.00000000000000e+01   2.73561153972960e+01
-  1.80000000000000e+01  6.60000000000000e+01   2.68893083975218e+01
-  1.80000000000000e+01  7.20000000000000e+01   2.63819818076885e+01
-  1.80000000000000e+01  7.80000000000000e+01   2.58394369278520e+01
-  1.80000000000000e+01  8.40000000000000e+01   2.52691790639926e+01
-  1.80000000000000e+01  9.00000000000000e+01   2.46813198896247e+01
-  1.80000000000000e+01  9.60000000000000e+01   2.40884689424820e+01
-  1.80000000000000e+01  1.02000000000000e+02   2.35046985303968e+01
-  1.80000000000000e+01  1.08000000000000e+02   2.29436019868876e+01
-  1.80000000000000e+01  1.14000000000000e+02   2.24165020382351e+01
-  1.80000000000000e+01  1.20000000000000e+02   2.19316956525051e+01
-  1.80000000000000e+01  1.26000000000000e+02   2.14945928448064e+01
-  1.80000000000000e+01  1.32000000000000e+02   2.11082925187559e+01
-  1.80000000000000e+01  1.38000000000000e+02   2.07742406732266e+01
-  1.80000000000000e+01  1.44000000000000e+02   2.04928088344377e+01
-  1.80000000000000e+01  1.50000000000000e+02   2.02637446957831e+01
-  1.80000000000000e+01  1.56000000000000e+02   2.00864970734262e+01
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+  3.00000000000000e+01  1.80000000000000e+02   1.88707690547324e+01
 
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+  3.60000000000000e+01  1.80000000000000e+02   1.86695283640509e+01
 
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-  1.62000000000000e+02  1.68000000000000e+02   1.08823500352774e+01
-  1.62000000000000e+02  1.74000000000000e+02   1.09117801534074e+01
-  1.62000000000000e+02  1.80000000000000e+02   1.09117801534074e+01
+  1.62000000000000e+02  0.00000000000000e+00   1.64566781707253e+00
+  1.62000000000000e+02  6.00000000000000e+00   1.64566781707253e+00
+  1.62000000000000e+02  1.20000000000000e+01   1.62946992627640e+00
+  1.62000000000000e+02  1.80000000000000e+01   1.58128978738257e+00
+  1.62000000000000e+02  2.40000000000000e+01   1.51725281234215e+00
+  1.62000000000000e+02  3.00000000000000e+01   1.46477903507515e+00
+  1.62000000000000e+02  3.60000000000000e+01   1.45680913562901e+00
+  1.62000000000000e+02  4.20000000000000e+01   1.52602760410217e+00
+  1.62000000000000e+02  4.80000000000000e+01   1.69937258142620e+00
+  1.62000000000000e+02  5.40000000000000e+01   1.99357242567751e+00
+  1.62000000000000e+02  6.00000000000000e+01   2.41260608860803e+00
+  1.62000000000000e+02  6.60000000000000e+01   2.94762543312676e+00
+  1.62000000000000e+02  7.20000000000000e+01   3.57919606075035e+00
+  1.62000000000000e+02  7.80000000000000e+01   4.28102296578492e+00
+  1.62000000000000e+02  8.40000000000000e+01   5.02397977692485e+00
+  1.62000000000000e+02  9.00000000000000e+01   5.77942921291579e+00
+  1.62000000000000e+02  9.60000000000000e+01   6.52125669422013e+00
+  1.62000000000000e+02  1.02000000000000e+02   7.22670221420062e+00
+  1.62000000000000e+02  1.08000000000000e+02   7.87752278899053e+00
+  1.62000000000000e+02  1.14000000000000e+02   8.46862413981166e+00
+  1.62000000000000e+02  1.20000000000000e+02   8.99821310303390e+00
+  1.62000000000000e+02  1.26000000000000e+02   9.46608160993002e+00
+  1.62000000000000e+02  1.32000000000000e+02   9.87306070046403e+00
+  1.62000000000000e+02  1.38000000000000e+02   1.02206284902360e+01
+  1.62000000000000e+02  1.44000000000000e+02   1.05105816309247e+01
+  1.62000000000000e+02  1.50000000000000e+02   1.07447762573933e+01
+  1.62000000000000e+02  1.56000000000000e+02   1.09249357524948e+01
+  1.62000000000000e+02  1.62000000000000e+02   1.10525152729601e+01
+  1.62000000000000e+02  1.68000000000000e+02   1.11286100991277e+01
+  1.62000000000000e+02  1.74000000000000e+02   1.11538986258039e+01
+  1.62000000000000e+02  1.80000000000000e+02   1.11538986258039e+01
 
-  1.68000000000000e+02  0.00000000000000e+00   3.98769170464298e-01
-  1.68000000000000e+02  6.00000000000000e+00   3.98769170464298e-01
-  1.68000000000000e+02  1.20000000000000e+01   4.03106578467547e-01
-  1.68000000000000e+02  1.80000000000000e+01   4.21959315840221e-01
-  1.68000000000000e+02  2.40000000000000e+01   4.65510608929973e-01
-  1.68000000000000e+02  3.00000000000000e+01   5.43743083223248e-01
-  1.68000000000000e+02  3.60000000000000e+01   6.65246900238389e-01
-  1.68000000000000e+02  4.20000000000000e+01   8.37388895527727e-01
-  1.68000000000000e+02  4.80000000000000e+01   1.06672866932234e+00
-  1.68000000000000e+02  5.40000000000000e+01   1.35928305543773e+00
-  1.68000000000000e+02  6.00000000000000e+01   1.72053667777425e+00
-  1.68000000000000e+02  6.60000000000000e+01   2.15516743951216e+00
-  1.68000000000000e+02  7.20000000000000e+01   2.66640307973035e+00
-  1.68000000000000e+02  7.80000000000000e+01   3.25482280545061e+00
-  1.68000000000000e+02  8.40000000000000e+01   3.91636258354690e+00
-  1.68000000000000e+02  9.00000000000000e+01   4.63947674949083e+00
-  1.68000000000000e+02  9.60000000000000e+01   5.40232425404907e+00
-  1.68000000000000e+02  1.02000000000000e+02   6.17314590038250e+00
-  1.68000000000000e+02  1.08000000000000e+02   6.91880891437820e+00
-  1.68000000000000e+02  1.14000000000000e+02   7.61476358598056e+00
-  1.68000000000000e+02  1.20000000000000e+02   8.24654844477114e+00
-  1.68000000000000e+02  1.26000000000000e+02   8.80740761030382e+00
-  1.68000000000000e+02  1.32000000000000e+02   9.29545595433740e+00
-  1.68000000000000e+02  1.38000000000000e+02   9.71151682300290e+00
-  1.68000000000000e+02  1.44000000000000e+02   1.00577044417923e+01
-  1.68000000000000e+02  1.50000000000000e+02   1.03365645052648e+01
-  1.68000000000000e+02  1.56000000000000e+02   1.05505681879918e+01
-  1.68000000000000e+02  1.62000000000000e+02   1.07018257824672e+01
-  1.68000000000000e+02  1.68000000000000e+02   1.07919256371900e+01
-  1.68000000000000e+02  1.74000000000000e+02   1.08218483769606e+01
-  1.68000000000000e+02  1.80000000000000e+02   1.08218483769606e+01
+  1.68000000000000e+02  0.00000000000000e+00   1.61596507606606e+00
+  1.68000000000000e+02  6.00000000000000e+00   1.61596507606606e+00
+  1.68000000000000e+02  1.20000000000000e+01   1.60539324866107e+00
+  1.68000000000000e+02  1.80000000000000e+01   1.57729236851521e+00
+  1.68000000000000e+02  2.40000000000000e+01   1.54529800572714e+00
+  1.68000000000000e+02  3.00000000000000e+01   1.53132639806150e+00
+  1.68000000000000e+02  3.60000000000000e+01   1.56173015771091e+00
+  1.68000000000000e+02  4.20000000000000e+01   1.66276721740987e+00
+  1.68000000000000e+02  4.80000000000000e+01   1.85619341503125e+00
+  1.68000000000000e+02  5.40000000000000e+01   2.15571653933896e+00
+  1.68000000000000e+02  6.00000000000000e+01   2.56493267809587e+00
+  1.68000000000000e+02  6.60000000000000e+01   3.07708962678444e+00
+  1.68000000000000e+02  7.20000000000000e+01   3.67655868629806e+00
+  1.68000000000000e+02  7.80000000000000e+01   4.34147794480207e+00
+  1.68000000000000e+02  8.40000000000000e+01   5.04680680818153e+00
+  1.68000000000000e+02  9.00000000000000e+01   5.76710386710372e+00
+  1.68000000000000e+02  9.60000000000000e+01   6.47865270985739e+00
+  1.68000000000000e+02  1.02000000000000e+02   7.16102130982357e+00
+  1.68000000000000e+02  1.08000000000000e+02   7.79864558363370e+00
+  1.68000000000000e+02  1.14000000000000e+02   8.38297227066523e+00
+  1.68000000000000e+02  1.20000000000000e+02   8.90973401754906e+00
+  1.68000000000000e+02  1.26000000000000e+02   9.37721896403425e+00
+  1.68000000000000e+02  1.32000000000000e+02   9.78528699980283e+00
+  1.68000000000000e+02  1.38000000000000e+02   1.01347430098565e+01
+  1.68000000000000e+02  1.44000000000000e+02   1.04269014245225e+01
+  1.68000000000000e+02  1.50000000000000e+02   1.06632727065483e+01
+  1.68000000000000e+02  1.56000000000000e+02   1.08453363863150e+01
+  1.68000000000000e+02  1.62000000000000e+02   1.09743803531102e+01
+  1.68000000000000e+02  1.68000000000000e+02   1.10513937233917e+01
+  1.68000000000000e+02  1.74000000000000e+02   1.10769947297840e+01
+  1.68000000000000e+02  1.80000000000000e+02   1.10769947297840e+01
 
-  1.74000000000000e+02  0.00000000000000e+00   4.05114500872784e-01
-  1.74000000000000e+02  6.00000000000000e+00   4.05114500872784e-01
-  1.74000000000000e+02  1.20000000000000e+01   4.11459500807720e-01
-  1.74000000000000e+02  1.80000000000000e+01   4.34510749870041e-01
-  1.74000000000000e+02  2.40000000000000e+01   4.82664965001808e-01
-  1.74000000000000e+02  3.00000000000000e+01   5.65128337505083e-01
-  1.74000000000000e+02  3.60000000000000e+01   6.90362303735675e-01
-  1.74000000000000e+02  4.20000000000000e+01   8.65826795532884e-01
-  1.74000000000000e+02  4.80000000000000e+01   1.09816674231194e+00
-  1.74000000000000e+02  5.40000000000000e+01   1.39338223388282e+00
-  1.74000000000000e+02  6.00000000000000e+01   1.75679587597650e+00
-  1.74000000000000e+02  6.60000000000000e+01   2.19272820974433e+00
-  1.74000000000000e+02  7.20000000000000e+01   2.70378222385388e+00
-  1.74000000000000e+02  7.80000000000000e+01   3.28959469510667e+00
-  1.74000000000000e+02  8.40000000000000e+01   3.94495259364854e+00
-  1.74000000000000e+02  9.00000000000000e+01   4.65749148845373e+00
-  1.74000000000000e+02  9.60000000000000e+01   5.40606015315496e+00
-  1.74000000000000e+02  1.02000000000000e+02   6.16210008319794e+00
-  1.74000000000000e+02  1.08000000000000e+02   6.89604838482579e+00
-  1.74000000000000e+02  1.14000000000000e+02   7.58447633548503e+00
-  1.74000000000000e+02  1.20000000000000e+02   8.21233047830475e+00
-  1.74000000000000e+02  1.26000000000000e+02   8.77174857622655e+00
-  1.74000000000000e+02  1.32000000000000e+02   9.25984866211138e+00
-  1.74000000000000e+02  1.38000000000000e+02   9.67673348398529e+00
-  1.74000000000000e+02  1.44000000000000e+02   1.00240516548507e+01
-  1.74000000000000e+02  1.50000000000000e+02   1.03040640257267e+01
-  1.74000000000000e+02  1.56000000000000e+02   1.05190754460091e+01
-  1.74000000000000e+02  1.62000000000000e+02   1.06711013241797e+01
-  1.74000000000000e+02  1.68000000000000e+02   1.07616786943045e+01
-  1.74000000000000e+02  1.74000000000000e+02   1.07917631050986e+01
-  1.74000000000000e+02  1.80000000000000e+02   1.07917631050986e+01
+  1.74000000000000e+02  0.00000000000000e+00   1.60740579674895e+00
+  1.74000000000000e+02  6.00000000000000e+00   1.60740579674895e+00
+  1.74000000000000e+02  1.20000000000000e+01   1.59884514893658e+00
+  1.74000000000000e+02  1.80000000000000e+01   1.57718771980331e+00
+  1.74000000000000e+02  2.40000000000000e+01   1.55532077846117e+00
+  1.74000000000000e+02  3.00000000000000e+01   1.55349821403948e+00
+  1.74000000000000e+02  3.60000000000000e+01   1.59601892431560e+00
+  1.74000000000000e+02  4.20000000000000e+01   1.70711749432838e+00
+  1.74000000000000e+02  4.80000000000000e+01   1.90691784841735e+00
+  1.74000000000000e+02  5.40000000000000e+01   2.20816729409385e+00
+  1.74000000000000e+02  6.00000000000000e+01   2.61431868135170e+00
+  1.74000000000000e+02  6.60000000000000e+01   3.11924216226822e+00
+  1.74000000000000e+02  7.20000000000000e+01   3.70847084784260e+00
+  1.74000000000000e+02  7.80000000000000e+01   4.36152332186280e+00
+  1.74000000000000e+02  8.40000000000000e+01   5.05466575764871e+00
+  1.74000000000000e+02  9.00000000000000e+01   5.76352548728329e+00
+  1.74000000000000e+02  9.60000000000000e+01   6.46522865642679e+00
+  1.74000000000000e+02  1.02000000000000e+02   7.14008396522731e+00
+  1.74000000000000e+02  1.08000000000000e+02   7.77306506757088e+00
+  1.74000000000000e+02  1.14000000000000e+02   8.35488533133711e+00
+  1.74000000000000e+02  1.20000000000000e+02   8.88053154038397e+00
+  1.74000000000000e+02  1.26000000000000e+02   9.34777363683492e+00
+  1.74000000000000e+02  1.32000000000000e+02   9.75612559011349e+00
+  1.74000000000000e+02  1.38000000000000e+02   1.01061548636429e+01
+  1.74000000000000e+02  1.44000000000000e+02   1.03990084594170e+01
+  1.74000000000000e+02  1.50000000000000e+02   1.06360771554680e+01
+  1.74000000000000e+02  1.56000000000000e+02   1.08187562425458e+01
+  1.74000000000000e+02  1.62000000000000e+02   1.09482765500493e+01
+  1.74000000000000e+02  1.68000000000000e+02   1.10255892375742e+01
+  1.74000000000000e+02  1.74000000000000e+02   1.10512929425670e+01
+  1.74000000000000e+02  1.80000000000000e+02   1.10512929425670e+01
 
-  1.80000000000000e+02  0.00000000000000e+00   4.05114500872784e-01
-  1.80000000000000e+02  6.00000000000000e+00   4.05114500872784e-01
-  1.80000000000000e+02  1.20000000000000e+01   4.11459500807720e-01
-  1.80000000000000e+02  1.80000000000000e+01   4.34510749870041e-01
-  1.80000000000000e+02  2.40000000000000e+01   4.82664965001808e-01
-  1.80000000000000e+02  3.00000000000000e+01   5.65128337505083e-01
-  1.80000000000000e+02  3.60000000000000e+01   6.90362303735675e-01
-  1.80000000000000e+02  4.20000000000000e+01   8.65826795532884e-01
-  1.80000000000000e+02  4.80000000000000e+01   1.09816674231194e+00
-  1.80000000000000e+02  5.40000000000000e+01   1.39338223388282e+00
-  1.80000000000000e+02  6.00000000000000e+01   1.75679587597650e+00
-  1.80000000000000e+02  6.60000000000000e+01   2.19272820974433e+00
-  1.80000000000000e+02  7.20000000000000e+01   2.70378222385388e+00
-  1.80000000000000e+02  7.80000000000000e+01   3.28959469510667e+00
-  1.80000000000000e+02  8.40000000000000e+01   3.94495259364854e+00
-  1.80000000000000e+02  9.00000000000000e+01   4.65749148845373e+00
-  1.80000000000000e+02  9.60000000000000e+01   5.40606015315496e+00
-  1.80000000000000e+02  1.02000000000000e+02   6.16210008319794e+00
-  1.80000000000000e+02  1.08000000000000e+02   6.89604838482579e+00
-  1.80000000000000e+02  1.14000000000000e+02   7.58447633548503e+00
-  1.80000000000000e+02  1.20000000000000e+02   8.21233047830475e+00
-  1.80000000000000e+02  1.26000000000000e+02   8.77174857622655e+00
-  1.80000000000000e+02  1.32000000000000e+02   9.25984866211138e+00
-  1.80000000000000e+02  1.38000000000000e+02   9.67673348398529e+00
-  1.80000000000000e+02  1.44000000000000e+02   1.00240516548507e+01
-  1.80000000000000e+02  1.50000000000000e+02   1.03040640257267e+01
-  1.80000000000000e+02  1.56000000000000e+02   1.05190754460091e+01
-  1.80000000000000e+02  1.62000000000000e+02   1.06711013241797e+01
-  1.80000000000000e+02  1.68000000000000e+02   1.07616786943045e+01
-  1.80000000000000e+02  1.74000000000000e+02   1.07917631050986e+01
-  1.80000000000000e+02  1.80000000000000e+02   1.07917631050986e+01
+  1.80000000000000e+02  0.00000000000000e+00   1.60740579674895e+00
+  1.80000000000000e+02  6.00000000000000e+00   1.60740579674895e+00
+  1.80000000000000e+02  1.20000000000000e+01   1.59884514893658e+00
+  1.80000000000000e+02  1.80000000000000e+01   1.57718771980331e+00
+  1.80000000000000e+02  2.40000000000000e+01   1.55532077846117e+00
+  1.80000000000000e+02  3.00000000000000e+01   1.55349821403948e+00
+  1.80000000000000e+02  3.60000000000000e+01   1.59601892431560e+00
+  1.80000000000000e+02  4.20000000000000e+01   1.70711749432838e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.90691784841735e+00
+  1.80000000000000e+02  5.40000000000000e+01   2.20816729409385e+00
+  1.80000000000000e+02  6.00000000000000e+01   2.61431868135170e+00
+  1.80000000000000e+02  6.60000000000000e+01   3.11924216226822e+00
+  1.80000000000000e+02  7.20000000000000e+01   3.70847084784260e+00
+  1.80000000000000e+02  7.80000000000000e+01   4.36152332186280e+00
+  1.80000000000000e+02  8.40000000000000e+01   5.05466575764871e+00
+  1.80000000000000e+02  9.00000000000000e+01   5.76352548728329e+00
+  1.80000000000000e+02  9.60000000000000e+01   6.46522865642679e+00
+  1.80000000000000e+02  1.02000000000000e+02   7.14008396522731e+00
+  1.80000000000000e+02  1.08000000000000e+02   7.77306506757088e+00
+  1.80000000000000e+02  1.14000000000000e+02   8.35488533133711e+00
+  1.80000000000000e+02  1.20000000000000e+02   8.88053154038397e+00
+  1.80000000000000e+02  1.26000000000000e+02   9.34777363683492e+00
+  1.80000000000000e+02  1.32000000000000e+02   9.75612559011349e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.01061548636429e+01
+  1.80000000000000e+02  1.44000000000000e+02   1.03990084594170e+01
+  1.80000000000000e+02  1.50000000000000e+02   1.06360771554680e+01
+  1.80000000000000e+02  1.56000000000000e+02   1.08187562425458e+01
+  1.80000000000000e+02  1.62000000000000e+02   1.09482765500493e+01
+  1.80000000000000e+02  1.68000000000000e+02   1.10255892375742e+01
+  1.80000000000000e+02  1.74000000000000e+02   1.10512929425670e+01
+  1.80000000000000e+02  1.80000000000000e+02   1.10512929425670e+01
diff --git a/src/colvargrid.h b/src/colvargrid.h
index cd4175c49..56f841884 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1603,7 +1603,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                       cvm::real const *force,
                       cvm::real smoothing = 0) {
 
-  if (smoothing && weights->value(bin_value) < full_samples) {
+  if (smoothing) { // TODO: && weights->value(bin_value) < full_samples
     if (smoothing < 0)
       cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
 
@@ -1621,8 +1621,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
     for (size_t i = 0; i < nd; i++) {
       // can be negative or > nx[i] to allow for distance calculation
-      int i_min = static_cast<int>(std::ceil(cv_value[i] - cutoff));
-      int i_max = static_cast<int>(std::floor(cv_value[i] + cutoff));
+      int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff));
+      int i_max = static_cast<int>(std::ceil(cv_value[i] + cutoff));
 
       if (!periodic[i]) {
           if (i_min < 0) i_min = 0;

From 908e53bb8be8388530db1d1e96aaf95d9be01157 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 3 Feb 2026 19:17:26 +0100
Subject: [PATCH 130/160] fix appearance of kernels of size 0

---
 .../AutoDiff/test.colvars.out                 |   1 +
 src/colvargrid.h                              | 109 +++++++++---------
 2 files changed, 57 insertions(+), 53 deletions(-)

diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
index f3f82a39f..d83a0ae90 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
@@ -238,6 +238,7 @@ colvars:   # outputFreq = 5
 colvars:   # applyBias = on [default]
 colvars:   # hideJacobian = off [default]
 colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # DXhistory = off [default]
 colvars:   # fullSamples = 1
 colvars:   # minSamples = 0.5 [default]
 colvars:   # inputPrefix =  [default]
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 56f841884..54c9fed8a 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1610,74 +1610,77 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     cvm::real kernel_params = smoothing * (1 - std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples)); //TODO: uncomment
     cvm::real inv_squared_smooth = 1.0 / (std::max(kernel_params * kernel_params, 1e-5));
     int cutoff = static_cast<int>(cvm::floor(cutoff_factor * kernel_params));
-
-    for (size_t i = 0; i < nd; i++) {
-      cutoff = std::min(cutoff, nx[i] / 2);
-    }
-
-    std::vector<std::vector<cvm::real>> w_1d(nd);
-    std::vector<std::vector<int>> idx_1d(nd);
-    cvm::real total_sum = 1.0;
-
-    for (size_t i = 0; i < nd; i++) {
-      // can be negative or > nx[i] to allow for distance calculation
-      int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff));
-      int i_max = static_cast<int>(std::ceil(cv_value[i] + cutoff));
-
-      if (!periodic[i]) {
-          if (i_min < 0) i_min = 0;
-          if (i_max >= nx[i]) i_max = nx[i] - 1;
+    if (cutoff > 0) {
+      for (size_t i = 0; i < nd; i++) {
+        cutoff = std::min(cutoff, nx[i] / 2);
       }
-      w_1d[i].resize(i_max - i_min + 1);
-      cvm::real dim_sum = 0.0;
-      int counter = 0;
-      for (int ix = i_min; ix <= i_max; ix++) {
-        // Calculate 1D Gaussian component
-        cvm::real diff = (static_cast<cvm::real>(ix) + 0.5) - cv_value[i];
-        cvm::real weight = cvm::exp(-diff * diff * inv_squared_smooth);
 
-        w_1d[i][counter++] = weight;
-        dim_sum += weight;
+      std::vector<std::vector<cvm::real>> w_1d(nd);
+      std::vector<std::vector<int>> idx_1d(nd);
+      cvm::real total_sum = 1.0;
 
-        if (periodic[i]) {
-          // Safe modulo for negative numbers
-          idx_1d[i].push_back((ix % nx[i] + nx[i]) % nx[i]);
-        } else {
-          idx_1d[i].push_back(ix);
+      for (size_t i = 0; i < nd; i++) {
+        // can be negative or > nx[i] to allow for distance calculation
+        int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff));
+        int i_max = static_cast<int>(std::ceil(cv_value[i] + cutoff));
+
+        if (!periodic[i]) {
+            if (i_min < 0) i_min = 0;
+            if (i_max >= nx[i]) i_max = nx[i] - 1;
+        }
+        w_1d[i].resize(i_max - i_min + 1);
+        cvm::real dim_sum = 0.0;
+        int counter = 0;
+        for (int ix = i_min; ix <= i_max; ix++) {
+          // Calculate 1D Gaussian component
+          cvm::real diff = (static_cast<cvm::real>(ix) + 0.5) - cv_value[i];
+          cvm::real weight = cvm::exp(-diff * diff * inv_squared_smooth);
+
+          w_1d[i][counter++] = weight;
+          dim_sum += weight;
+
+          if (periodic[i]) {
+            // Safe modulo for negative numbers
+            idx_1d[i].push_back((ix % nx[i] + nx[i]) % nx[i]);
+          } else {
+            idx_1d[i].push_back(ix);
+          }
         }
+        // The N-D sum is the product of the 1D sums
+        total_sum *= dim_sum;
       }
-      // The N-D sum is the product of the 1D sums
-      total_sum *= dim_sum;
-    }
 
-    cvm::real inv_total_sum = 1.0 / total_sum;
+      cvm::real inv_total_sum = 1.0 / total_sum;
 
-    std::vector<int> current_ix(nd, 0);
-    std::vector<int> wrapped_ix(nd);
-    bool done = false;
+      std::vector<int> current_ix(nd, 0);
+      std::vector<int> wrapped_ix(nd);
+      bool done = false;
 
-    while (!done) {
-      cvm::real combined_weight = inv_total_sum;
-      for (size_t i = 0; i < nd; i++) {
-        int local_pos = current_ix[i];
-        combined_weight *= w_1d[i][local_pos];
-        wrapped_ix[i] = idx_1d[i][local_pos];
-      }
+      while (!done) {
+        cvm::real combined_weight = inv_total_sum;
+        for (size_t i = 0; i < nd; i++) {
+          int local_pos = current_ix[i];
+          combined_weight *= w_1d[i][local_pos];
+          wrapped_ix[i] = idx_1d[i][local_pos];
+        }
 
-      acc_force(wrapped_ix, force, combined_weight);
+        acc_force(wrapped_ix, force, combined_weight);
 
-      // iterates through the kernel support
-      for (int i = nd - 1; i >= 0; i--) {
-        if (++current_ix[i] >= static_cast<int>(w_1d[i].size())) {
-          if (i == 0) {
+        // iterates through the kernel support
+        for (int i = nd - 1; i >= 0; i--) {
+          if (++current_ix[i] >= static_cast<int>(w_1d[i].size())) {
+            if (i == 0) {
               done = true;
               break;
+            }
+            current_ix[i] = 0;
+          } else {
+            break;
           }
-          current_ix[i] = 0;
-      } else {
-          break;
         }
       }
+    } else {
+      acc_force(bin_value, force);
     }
   } else {
     acc_force(bin_value, force);

From ddaf7759e5025cd665f7d0485763d87be576a3a4 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 4 Feb 2026 18:27:35 +0100
Subject: [PATCH 131/160] adaptive kernel

---
 src/colvargrid.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 54c9fed8a..047c8be71 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1603,11 +1603,11 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                       cvm::real const *force,
                       cvm::real smoothing = 0) {
 
-  if (smoothing) { // TODO: && weights->value(bin_value) < full_samples
+  if (smoothing && weights->value(bin_value) < full_samples) {
     if (smoothing < 0)
       cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
 
-    cvm::real kernel_params = smoothing * (1 - std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples)); //TODO: uncomment
+    cvm::real kernel_params = smoothing * (1 - std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples));
     cvm::real inv_squared_smooth = 1.0 / (std::max(kernel_params * kernel_params, 1e-5));
     int cutoff = static_cast<int>(cvm::floor(cutoff_factor * kernel_params));
     if (cutoff > 0) {

From 593ddee4b506026a17809fda39f071f8a2bed987 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 4 Feb 2026 18:27:57 +0100
Subject: [PATCH 132/160] [To uncommit] dirty implement save history as DX
 option

---
 src/colvarbias_abf.cpp | 6 +++++-
 src/colvarbias_abf.h   | 4 ++++
 2 files changed, 9 insertions(+), 1 deletion(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index f0f37e60a..82037092f 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -55,6 +55,7 @@ int colvarbias_abf::init(std::string const &conf)
     cvm::log("Jacobian (geometric) forces will be included in reported free energy gradients.\n");
   }
 
+  get_keyval(conf, "DXhistory", history_saved_as_dx,false);
   full_samples = 200;
   get_keyval(conf, "fullSamples", full_samples, full_samples);
   get_keyval(conf, "minSamples", min_samples, full_samples / 2);
@@ -872,7 +873,10 @@ template <class T> int colvarbias_abf::write_grid_to_file(T const *grid,
   if (!os) {
     return cvm::error("Error opening file " + filename + " for writing.\n", COLVARS_ERROR | COLVARS_FILE_ERROR);
   }
-  grid->write_multicol(os);
+  if (history_saved_as_dx)
+    grid->write_opendx(os);
+  else
+    grid->write_multicol(os);
   if (close) {
     cvm::proxy->close_output_stream(filename);
   } else {
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 073712ac4..937a2163f 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -123,6 +123,10 @@ class colvarbias_abf : public colvarbias {
   std::shared_ptr<colvargrid_integrate>  czar_pmf;
   /// use kernel grid version of ABF ?
   cvm::real smoothing;
+
+  /// save history files in the .dx format
+  bool history_saved_as_dx;
+
   /// Calculate system force for all colvars
   int update_system_force();
 

From 1941019fc543846e4160edc046bd864b4d451ddb Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 5 Feb 2026 11:05:13 +0100
Subject: [PATCH 133/160] :fix: fix some code so it actually acts like before

---
 src/colvarbias_abf.cpp | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 82037092f..5217fd2a8 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -440,8 +440,8 @@ int colvarbias_abf::update()
             z_position[i] = (z_samples->use_actual_value[i] ? z_samples->cv[i] -> actual_value().real_value : z_samples->cv[i]->value().real_value - z_samples->lower_boundaries[i].real_value)/z_samples->widths[i];
           }
         }
-        bool is_ok = (z_samples ? z_samples->index_ok(bin) : false) ||
-             (z_weights ? z_weights->index_ok(bin) : false);
+        bool is_ok = (z_samples ? z_samples->index_ok(z_bin) : false) ||
+             (z_weights ? z_weights->index_ok(z_bin) : false);
         if (is_ok) {
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
@@ -634,8 +634,8 @@ int colvarbias_abf::replica_share() {
 
   // Share gradients for shared ABF.
   cvm::log("shared ABF: Sharing gradient and samples among replicas at step "+cvm::to_str(cvm::step_absolute()) );
-
-  if (!local_samples || !local_weights) {
+  bool no_local_coeffs = static_cast<bool>(smoothing)? !local_weights : !local_samples;
+  if (no_local_coeffs) {
     // We arrive here if sharing has just been enabled by a script
     // in which case local arrays have not been initialized yet
     if (smoothing) {

From 4fba8c78fc8b58c9ed2a72aa80ee71ccdb21a9f9 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 5 Feb 2026 16:53:48 +0100
Subject: [PATCH 134/160] improve history saved as Dx

---
 src/colvarbias_abf.cpp | 14 +++++++-------
 src/colvarbias_abf.h   |  4 ++--
 2 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 5217fd2a8..d1e21b4a9 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -868,12 +868,12 @@ size_t colvarbias_abf::replica_share_freq() const
 
 template <class T> int colvarbias_abf::write_grid_to_file(T const *grid,
                                                           std::string const &filename,
-                                                          bool close) {
+                                                          bool close, bool write_dx) {
   std::ostream &os = cvm::proxy->output_stream(filename, "multicolumn grid file");
   if (!os) {
     return cvm::error("Error opening file " + filename + " for writing.\n", COLVARS_ERROR | COLVARS_FILE_ERROR);
   }
-  if (history_saved_as_dx)
+  if (write_dx)
     grid->write_opendx(os);
   else
     grid->write_multicol(os);
@@ -908,7 +908,7 @@ template <class T> int colvarbias_abf::write_grid_to_file(T const *grid,
 }
 
 
-void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool close, bool local)
+void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool close, bool local, bool write_dx)
 {
   colvarproxy *proxy = cvm::main()->proxy;
 
@@ -953,10 +953,10 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     czar_pmf_out = global_czar_pmf.get();
   }
   if (smoothing && weights_out != nullptr)
-    write_grid_to_file<colvar_grid_scalar>(weights_out, prefix + ".count", close);
+    write_grid_to_file<colvar_grid_scalar>(weights_out, prefix + ".count", close, write_dx);
   else if (!smoothing && samples_out != nullptr)
-    write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close);
-  write_grid_to_file<colvar_grid_gradient>(gradients_out, prefix + ".grad", close);
+    write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close, write_dx);
+  write_grid_to_file<colvar_grid_gradient>(gradients_out, prefix + ".grad", close, write_dx);
 
   if (b_integrate) {
     // Do numerical integration (to high precision) and output a PMF
@@ -1269,7 +1269,7 @@ int colvarbias_abf::write_output_files()
       (!shared_on || cvm::main()->proxy->replica_index() == 0) && // if shared, only on replica 0
       (cvm::step_absolute() % history_freq == 0) &&               // at requested frequency
       (cvm::step_absolute() != history_last_step)) {              // not twice the same timestep
-    write_gradients_samples(master_prefix + ".hist", false);
+    write_gradients_samples(master_prefix + ".hist", false, false, history_saved_as_dx);
     history_last_step = cvm::step_absolute();
   }
   if (b_UI_estimator) {
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 937a2163f..cadb615a1 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -185,7 +185,7 @@ class colvarbias_abf : public colvarbias {
 
   /// Write human-readable FE gradients and sample count, and DX file in dim > 2
   /// \param local write grids contining replica-local data in shared ABF
-  void write_gradients_samples(const std::string &prefix, bool close = true, bool local = false);
+  void write_gradients_samples(const std::string &prefix, bool close = true, bool local = false, bool history_dx = false);
 
   /// Read human-readable FE gradients and sample count (if not using restart)
   int read_gradients_samples();
@@ -193,7 +193,7 @@ class colvarbias_abf : public colvarbias {
   /// Shorthand template used in write_gradient_samples()
   template <class T> int write_grid_to_file(T const *grid,
                                             std::string const &name,
-                                            bool close);
+                                            bool close, bool write_dx =false);
 
 private:
 

From f0c02f50612bc7de2753c9a8428760f47c537fb3 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 5 Feb 2026 16:54:04 +0100
Subject: [PATCH 135/160] [WIP] improve

---
 src/colvargrid.h | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 047c8be71..6099e5172 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1614,7 +1614,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       for (size_t i = 0; i < nd; i++) {
         cutoff = std::min(cutoff, nx[i] / 2);
       }
-
+      //TODO : make those class members and init them to max size i.e. nd, ceil(cutoff_factor * smoothing)
       std::vector<std::vector<cvm::real>> w_1d(nd);
       std::vector<std::vector<int>> idx_1d(nd);
       cvm::real total_sum = 1.0;
@@ -1668,6 +1668,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
 
         // iterates through the kernel support
         for (int i = nd - 1; i >= 0; i--) {
+          // TODO: change a create a vector with the sizes
           if (++current_ix[i] >= static_cast<int>(w_1d[i].size())) {
             if (i == 0) {
               done = true;

From 8366990c8a1194c78add744ae8017a74b939e347 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 6 Feb 2026 18:51:19 +0100
Subject: [PATCH 136/160] improve DX history saving

---
 src/colvarbias_abf.cpp | 10 +++++-----
 src/colvargrid.h       | 17 +++++++++++++----
 2 files changed, 18 insertions(+), 9 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index d1e21b4a9..2d4325981 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -953,10 +953,10 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     czar_pmf_out = global_czar_pmf.get();
   }
   if (smoothing && weights_out != nullptr)
-    write_grid_to_file<colvar_grid_scalar>(weights_out, prefix + ".count", close, write_dx);
+    write_grid_to_file<colvar_grid_scalar>(weights_out, prefix + ".count", close);
   else if (!smoothing && samples_out != nullptr)
-    write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close, write_dx);
-  write_grid_to_file<colvar_grid_gradient>(gradients_out, prefix + ".grad", close, write_dx);
+    write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close);
+  write_grid_to_file<colvar_grid_gradient>(gradients_out, prefix + ".grad", close);
 
   if (b_integrate) {
     // Do numerical integration (to high precision) and output a PMF
@@ -964,7 +964,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     // Divergence has already been updated on the fly for the global PMF (member data 'pmf')
     pmf_out->integrate(integrate_iterations, integrate_tol, err);
     pmf_out->set_zero_minimum();
-    write_grid_to_file<colvar_grid_scalar>(pmf_out, prefix + ".pmf", close);
+    write_grid_to_file<colvar_grid_scalar>(pmf_out, prefix + ".pmf", close, write_dx);
   }
 
   if (b_CZAR_estimator) {
@@ -1006,7 +1006,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
       cvm::real err;
       czar_pmf_out->integrate(integrate_iterations, integrate_tol, err);
       czar_pmf_out->set_zero_minimum();
-      write_grid_to_file<colvar_grid_scalar>(czar_pmf_out, prefix + ".czar.pmf", close);
+      write_grid_to_file<colvar_grid_scalar>(czar_pmf_out, prefix + ".czar.pmf", close, write_dx);
     }
   }
   return;
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 6099e5172..be30a5f61 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1566,6 +1566,15 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     }
   }
 
+  inline cvm::real adapt_kernel(int adaptation, cvm::real smoothing, std::vector<int> const &bin_value)
+  {
+    switch (adaptation) {
+      case 0:
+        return smoothing * (1 - (std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples))*10);
+      default:
+        return 0;
+    }
+  }
 
   /// \brief Accumulate the value
   inline void acc_value(std::vector<int> const &ix, std::vector<colvarvalue> const &values) {
@@ -1603,13 +1612,13 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                       cvm::real const *force,
                       cvm::real smoothing = 0) {
 
-  if (smoothing && weights->value(bin_value) < full_samples) {
+  if (smoothing && weights->value(bin_value) < full_samples * 0.1) {
     if (smoothing < 0)
       cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
 
-    cvm::real kernel_params = smoothing * (1 - std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples));
-    cvm::real inv_squared_smooth = 1.0 / (std::max(kernel_params * kernel_params, 1e-5));
-    int cutoff = static_cast<int>(cvm::floor(cutoff_factor * kernel_params));
+    cvm::real bandwidth = smoothing * (1 - (std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples))*10);
+    cvm::real inv_squared_smooth = 1.0 / (std::max(bandwidth * bandwidth, 1e-5));
+    int cutoff = static_cast<int>(cvm::floor(cutoff_factor * bandwidth));
     if (cutoff > 0) {
       for (size_t i = 0; i < nd; i++) {
         cutoff = std::min(cutoff, nx[i] / 2);

From 456d5311f0212200c2dce47acc695a40f952b4ac Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 10 Feb 2026 13:14:22 +0100
Subject: [PATCH 137/160] add variance based kernel

---
 src/colvarbias_abf.cpp | 19 ++++++++++++++--
 src/colvarbias_abf.h   | 12 +++++++++++
 src/colvargrid.h       | 49 +++++++++++++++++++++++++++++++++++-------
 3 files changed, 70 insertions(+), 10 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 2d4325981..133f0d66b 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -183,12 +183,20 @@ int colvarbias_abf::init(std::string const &conf)
     /// Optional custom configuration string for grid parameters
     std::string grid_conf;
     key_lookup(conf, "grid", &grid_conf);
+    get_keyval(conf, "KernelReductionSpeed", kernel_reduction_speed, 1.);
+    get_keyval(conf, "VarianceBasedKernelSize", variance_based_kernel_size, false);
     if (get_keyval(conf, "smoothing", smoothing) && smoothing > 0.0) {
       // Doing smoothed ABF
       cvm::log("Kernel version of abf is in use");
       weights.reset(new colvar_grid_scalar(colvars, grid_conf));
       gradients.reset(new colvar_grid_gradient(colvars, weights));
       weights->has_parent_data = true;
+      if (variance_based_kernel_size) {
+        variances.reset(new colvar_grid_scalar(colvars, grid_conf));
+        step = 0;
+        s_m = std::vector<cvm::real>(gradients->nd,0);
+        S_m= std::vector<cvm::real>(gradients->nd,0); ;
+      }
     } else {
       smoothing = 0;
       // Doing standard discretized ABF
@@ -231,6 +239,12 @@ int colvarbias_abf::init(std::string const &conf)
       z_weights.reset(new colvar_grid_scalar(colvars, weights));
       z_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
       z_weights->request_actual_value();
+      if (variance_based_kernel_size) {
+        z_variances.reset(new colvar_grid_scalar(colvars, z_variances));
+        z_s_m = std::vector<cvm::real>(gradients->nd,0);
+        z_S_m= std::vector<cvm::real>(gradients->nd,0);
+        z_step =0;
+      }
     }
     else {
       z_samples.reset(new colvar_grid_count(colvars, samples));
@@ -423,7 +437,7 @@ int colvarbias_abf::update()
         // Only if requested and within bounds of the grid...
         // get total force and subtract previous ABF force if necessary
         update_system_force();
-        gradients->acc_force(force_position, force_bin, system_force, smoothing);
+        gradients->acc_force(force_position, force_bin, system_force, smoothing, kernel_reduction_speed, variances, &s_m, &S_m, &step);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
         }
@@ -446,7 +460,8 @@ int colvarbias_abf::update()
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
           update_system_force();
-          z_gradients->acc_force(z_position, z_bin, system_force, smoothing);
+          cvm::log("Le problème arrive en extended");
+          z_gradients->acc_force(z_position, z_bin, system_force, smoothing, kernel_reduction_speed, z_variances, &z_s_m, &z_S_m, &z_step);
         }
       }
 
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index cadb615a1..17d70d02a 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -109,6 +109,16 @@ class colvarbias_abf : public colvarbias {
   std::shared_ptr<colvar_grid_count>    samples;
   /// n-dim grid of sampling weights for smoothed ABF
   std::shared_ptr<colvar_grid_scalar>    weights;
+  bool variance_based_kernel_size;
+  std::shared_ptr<colvar_grid_scalar>    variances = nullptr;
+  std::shared_ptr<colvar_grid_scalar>    z_variances = nullptr;
+  // current running variance
+  std::vector<cvm::real> S_m;
+  std::vector<cvm::real> s_m;
+  std::vector<cvm::real> z_S_m;
+  std::vector<cvm::real> z_s_m;
+  int step;
+  int z_step;
   /// n-dim grid of pmf (dimension 1 to 3)
   std::shared_ptr<colvargrid_integrate>  pmf;
   /// n-dim grid: average force on "real" coordinate for eABF z-based estimator
@@ -124,6 +134,8 @@ class colvarbias_abf : public colvarbias {
   /// use kernel grid version of ABF ?
   cvm::real smoothing;
 
+  cvm::real kernel_reduction_speed = 1.;
+
   /// save history files in the .dx format
   bool history_saved_as_dx;
 
diff --git a/src/colvargrid.h b/src/colvargrid.h
index be30a5f61..96ab01d61 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1610,18 +1610,52 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   inline void acc_force(std::vector<cvm::real> const &cv_value,
                       std::vector<int> const &bin_value,
                       cvm::real const *force,
-                      cvm::real smoothing = 0) {
-
-  if (smoothing && weights->value(bin_value) < full_samples * 0.1) {
-    if (smoothing < 0)
-      cvm::error("kernel parameter for kernel grid ABF is set inferior to 0", COLVARS_INPUT_ERROR);
+                      cvm::real smoothing = 0, cvm::real kernel_reduction_speed = 1.,
+                      std::shared_ptr<colvar_grid_scalar> variances = nullptr,
+                      std::vector<cvm::real>  *s_m = nullptr,
+                      std::vector<cvm::real> *S_m = nullptr,
+                      int *step = nullptr) {
+  if (smoothing && weights->value(bin_value) < full_samples) {
+    cvm::real bandwidth;
+    cvm::real initial_bandwidth = smoothing;
+    if (variances){
+      cvm::real weight = weights->value(bin_value);
+      if (weight < min_samples) {
+        cvm::real min_displacement = MAXFLOAT;
+        if (*step >= 2) {
+          for (int i =0; i < nd; i++) {
+            cvm::real temp =(cv_value[i] - (*s_m)[i]);
+            (*s_m)[i] = (*s_m)[i] + temp / 10.;
+            (*S_m)[i] = (*S_m)[i] + temp*(cv_value[i] - (*s_m)[i]);
+            if (std::abs((*S_m)[i]) < min_displacement) {
+              min_displacement = (*S_m)[i];
+            }
+          }
+        }
+        if (*step >= 20) {variances->data[variances->address(bin_value)] = min_displacement / *step; //variances->acc_value(bin_value,min_displacement / min_samples);
+          initial_bandwidth = std::min(cvm::sqrt(variances->data[variances->address(bin_value)] *cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) ), smoothing);
+          cvm::log("variance squared:" + cvm::to_str(variances->data[variances->address(bin_value)]));
+          cvm::log("initial_bandwidth : " + cvm::to_str(cvm::sqrt(variances->data[variances->address(bin_value)] *cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) )));
+        }
+      }
+        (*step)++;
+        //TODO: rename variances into kernel_bandwidths or find a way to calculate variance properly
+      }
 
-    cvm::real bandwidth = smoothing * (1 - (std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples))*10);
+      // if (weight > min_samples / kernel_reduction_speed * 0.5) {
+      //   initial_bandwidth = std::min(cvm::sqrt(variances->data[variances->address(bin_value)] )*
+      //     cvm::pow(0.25, 1./(static_cast<cvm::real>(nd + 4))) / cvm::sqrt(300.), smoothing);
+      //   cvm::log("initial_bandwidth : " + cvm::to_str(cvm::sqrt(variances->data[variances->address(bin_value)] / (weight * 300) )*
+      //     cvm::pow(0.25, 1./(static_cast<cvm::real>(nd + 4))) / cvm::sqrt(300.)));
+      // }
+    bandwidth = initial_bandwidth * (1 -
+      (std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples)) * kernel_reduction_speed);
     cvm::real inv_squared_smooth = 1.0 / (std::max(bandwidth * bandwidth, 1e-5));
     int cutoff = static_cast<int>(cvm::floor(cutoff_factor * bandwidth));
+    cvm::log("cutoff : " + cvm::to_str(cutoff));
     if (cutoff > 0) {
       for (size_t i = 0; i < nd; i++) {
-        cutoff = std::min(cutoff, nx[i] / 2);
+        cutoff = std::min(cutoff, nx[i] / 2 - 1);
       }
       //TODO : make those class members and init them to max size i.e. nd, ceil(cutoff_factor * smoothing)
       std::vector<std::vector<cvm::real>> w_1d(nd);
@@ -1664,7 +1698,6 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       std::vector<int> current_ix(nd, 0);
       std::vector<int> wrapped_ix(nd);
       bool done = false;
-
       while (!done) {
         cvm::real combined_weight = inv_total_sum;
         for (size_t i = 0; i < nd; i++) {

From c8d9ee9385de7e717d94535fde6373adb51b6570 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 10 Feb 2026 14:26:00 +0100
Subject: [PATCH 138/160] fixed gradients grid updating for abf extended

---
 src/colvarbias_abf.cpp | 5 ++---
 src/colvargrid.h       | 8 ++++----
 2 files changed, 6 insertions(+), 7 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 133f0d66b..3c3c853ce 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -447,11 +447,11 @@ int colvarbias_abf::update()
         for (i = 0; i < num_variables(); i++) {
           if (smoothing) {
             z_bin[i] = z_weights->current_bin_scalar(i);
-            z_position[i] = (z_weights->use_actual_value[i] ? z_weights->cv[i] -> actual_value().real_value : z_weights->cv[i]->value().real_value - z_weights->lower_boundaries[i].real_value)/ z_weights->widths[i];
+            z_position[i] = ((z_weights->use_actual_value[i] ? z_weights->cv[i] -> actual_value().real_value : z_weights->cv[i]->value().real_value) - z_weights->lower_boundaries[i].real_value)/ z_weights->widths[i];
           }
           else {
             z_bin[i] = z_samples->current_bin_scalar(i);
-            z_position[i] = (z_samples->use_actual_value[i] ? z_samples->cv[i] -> actual_value().real_value : z_samples->cv[i]->value().real_value - z_samples->lower_boundaries[i].real_value)/z_samples->widths[i];
+            z_position[i] = ((z_samples->use_actual_value[i] ? z_samples->cv[i] -> actual_value().real_value : z_samples->cv[i]->value().real_value) - z_samples->lower_boundaries[i].real_value)/z_samples->widths[i];
           }
         }
         bool is_ok = (z_samples ? z_samples->index_ok(z_bin) : false) ||
@@ -460,7 +460,6 @@ int colvarbias_abf::update()
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
           update_system_force();
-          cvm::log("Le problème arrive en extended");
           z_gradients->acc_force(z_position, z_bin, system_force, smoothing, kernel_reduction_speed, z_variances, &z_s_m, &z_S_m, &z_step);
         }
       }
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 96ab01d61..2917ddf18 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1634,8 +1634,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         }
         if (*step >= 20) {variances->data[variances->address(bin_value)] = min_displacement / *step; //variances->acc_value(bin_value,min_displacement / min_samples);
           initial_bandwidth = std::min(cvm::sqrt(variances->data[variances->address(bin_value)] *cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) ), smoothing);
-          cvm::log("variance squared:" + cvm::to_str(variances->data[variances->address(bin_value)]));
-          cvm::log("initial_bandwidth : " + cvm::to_str(cvm::sqrt(variances->data[variances->address(bin_value)] *cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) )));
+          // cvm::log("variance squared:" + cvm::to_str(variances->data[variances->address(bin_value)]));
+          // cvm::log("initial_bandwidth : " + cvm::to_str(cvm::sqrt(variances->data[variances->address(bin_value)] *cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) )));
         }
       }
         (*step)++;
@@ -1649,10 +1649,10 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       //     cvm::pow(0.25, 1./(static_cast<cvm::real>(nd + 4))) / cvm::sqrt(300.)));
       // }
     bandwidth = initial_bandwidth * (1 -
-      (std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples)) * kernel_reduction_speed);
+      (std::max(0., weights->value(bin_value)) / (full_samples)) * kernel_reduction_speed);
     cvm::real inv_squared_smooth = 1.0 / (std::max(bandwidth * bandwidth, 1e-5));
     int cutoff = static_cast<int>(cvm::floor(cutoff_factor * bandwidth));
-    cvm::log("cutoff : " + cvm::to_str(cutoff));
+    // cvm::log("cutoff : " + cvm::to_str(cutoff));
     if (cutoff > 0) {
       for (size_t i = 0; i < nd; i++) {
         cutoff = std::min(cutoff, nx[i] / 2 - 1);

From 4fa9fbbcb4a2eb84e07e84a2bf49fe3291e79bf4 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 11 Feb 2026 14:02:01 +0100
Subject: [PATCH 139/160] implement directional variance based kernel

---
 src/colvarbias_abf.cpp |   8 +--
 src/colvarbias_abf.h   |   4 +-
 src/colvargrid.h       | 147 +++++++++++++++++++++--------------------
 3 files changed, 82 insertions(+), 77 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 3c3c853ce..ff82c7ef6 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -192,7 +192,7 @@ int colvarbias_abf::init(std::string const &conf)
       gradients.reset(new colvar_grid_gradient(colvars, weights));
       weights->has_parent_data = true;
       if (variance_based_kernel_size) {
-        variances.reset(new colvar_grid_scalar(colvars, grid_conf));
+        variances = std::vector<cvm::real>(gradients->data.size(),0);
         step = 0;
         s_m = std::vector<cvm::real>(gradients->nd,0);
         S_m= std::vector<cvm::real>(gradients->nd,0); ;
@@ -240,7 +240,7 @@ int colvarbias_abf::init(std::string const &conf)
       z_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
       z_weights->request_actual_value();
       if (variance_based_kernel_size) {
-        z_variances.reset(new colvar_grid_scalar(colvars, z_variances));
+        z_variances = std::vector<cvm::real>(z_gradients->data.size(),0);
         z_s_m = std::vector<cvm::real>(gradients->nd,0);
         z_S_m= std::vector<cvm::real>(gradients->nd,0);
         z_step =0;
@@ -437,7 +437,7 @@ int colvarbias_abf::update()
         // Only if requested and within bounds of the grid...
         // get total force and subtract previous ABF force if necessary
         update_system_force();
-        gradients->acc_force(force_position, force_bin, system_force, smoothing, kernel_reduction_speed, variances, &s_m, &S_m, &step);
+        gradients->acc_force(force_position, force_bin, system_force, smoothing, kernel_reduction_speed, &variances, &s_m, &S_m, &step);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
         }
@@ -460,7 +460,7 @@ int colvarbias_abf::update()
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
           update_system_force();
-          z_gradients->acc_force(z_position, z_bin, system_force, smoothing, kernel_reduction_speed, z_variances, &z_s_m, &z_S_m, &z_step);
+          z_gradients->acc_force(z_position, z_bin, system_force, smoothing, kernel_reduction_speed, &z_variances, &z_s_m, &z_S_m, &z_step);
         }
       }
 
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 17d70d02a..169ff3aa7 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -110,8 +110,8 @@ class colvarbias_abf : public colvarbias {
   /// n-dim grid of sampling weights for smoothed ABF
   std::shared_ptr<colvar_grid_scalar>    weights;
   bool variance_based_kernel_size;
-  std::shared_ptr<colvar_grid_scalar>    variances = nullptr;
-  std::shared_ptr<colvar_grid_scalar>    z_variances = nullptr;
+  std::vector<cvm::real>   variances;
+  std::vector<cvm::real>    z_variances;
   // current running variance
   std::vector<cvm::real> S_m;
   std::vector<cvm::real> s_m;
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 2917ddf18..9fb7b1a4d 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1611,13 +1611,14 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                       std::vector<int> const &bin_value,
                       cvm::real const *force,
                       cvm::real smoothing = 0, cvm::real kernel_reduction_speed = 1.,
-                      std::shared_ptr<colvar_grid_scalar> variances = nullptr,
+                      std::vector<cvm::real>  *variances = nullptr,
                       std::vector<cvm::real>  *s_m = nullptr,
                       std::vector<cvm::real> *S_m = nullptr,
                       int *step = nullptr) {
   if (smoothing && weights->value(bin_value) < full_samples) {
-    cvm::real bandwidth;
-    cvm::real initial_bandwidth = smoothing;
+    std::vector<cvm::real> bandwidth(nd,0);
+    std::vector<cvm::real> initial_bandwidth(nd,smoothing);
+    std::vector<cvm::real> inv_squared_smooth(nd);
     if (variances){
       cvm::real weight = weights->value(bin_value);
       if (weight < min_samples) {
@@ -1627,13 +1628,14 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
             cvm::real temp =(cv_value[i] - (*s_m)[i]);
             (*s_m)[i] = (*s_m)[i] + temp / 10.;
             (*S_m)[i] = (*S_m)[i] + temp*(cv_value[i] - (*s_m)[i]);
-            if (std::abs((*S_m)[i]) < min_displacement) {
-              min_displacement = (*S_m)[i];
-            }
           }
         }
-        if (*step >= 20) {variances->data[variances->address(bin_value)] = min_displacement / *step; //variances->acc_value(bin_value,min_displacement / min_samples);
-          initial_bandwidth = std::min(cvm::sqrt(variances->data[variances->address(bin_value)] *cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) ), smoothing);
+        // wait until variance estimation starts to get a bit good
+        if (*step >= 20) {
+          for (int i =0; i < nd; i++) {
+            (*variances)[address(bin_value) + i] = (*S_m)[i] / *step; // TODO: maybe make an average of the variance --> means we need another grid
+            initial_bandwidth[i] = std::min(cvm::sqrt((*variances)[address(bin_value) + i] * cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) ), smoothing);
+          }
           // cvm::log("variance squared:" + cvm::to_str(variances->data[variances->address(bin_value)]));
           // cvm::log("initial_bandwidth : " + cvm::to_str(cvm::sqrt(variances->data[variances->address(bin_value)] *cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) )));
         }
@@ -1641,89 +1643,92 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         (*step)++;
         //TODO: rename variances into kernel_bandwidths or find a way to calculate variance properly
       }
-
+      // logs
       // if (weight > min_samples / kernel_reduction_speed * 0.5) {
       //   initial_bandwidth = std::min(cvm::sqrt(variances->data[variances->address(bin_value)] )*
       //     cvm::pow(0.25, 1./(static_cast<cvm::real>(nd + 4))) / cvm::sqrt(300.), smoothing);
       //   cvm::log("initial_bandwidth : " + cvm::to_str(cvm::sqrt(variances->data[variances->address(bin_value)] / (weight * 300) )*
       //     cvm::pow(0.25, 1./(static_cast<cvm::real>(nd + 4))) / cvm::sqrt(300.)));
       // }
-    bandwidth = initial_bandwidth * (1 -
+
+    std::vector<int> cutoff(nd);
+    for (size_t i = 0; i < nd; i++) {
+      bandwidth[i] = initial_bandwidth[i] * (1 -
       (std::max(0., weights->value(bin_value)) / (full_samples)) * kernel_reduction_speed);
-    cvm::real inv_squared_smooth = 1.0 / (std::max(bandwidth * bandwidth, 1e-5));
-    int cutoff = static_cast<int>(cvm::floor(cutoff_factor * bandwidth));
+      inv_squared_smooth[i] = 1.0 / (std::max(bandwidth[i] * bandwidth[i], 1e-5));
+      cutoff[i] = static_cast<int>(cvm::floor(cutoff_factor * bandwidth[i]));
+      if (cutoff[i] <= 0) {
+        acc_force(bin_value, force);
+        return;
+      }
+    }
+
     // cvm::log("cutoff : " + cvm::to_str(cutoff));
-    if (cutoff > 0) {
-      for (size_t i = 0; i < nd; i++) {
-        cutoff = std::min(cutoff, nx[i] / 2 - 1);
+
+    //TODO : make those class members and init them to max size i.e. nd, ceil(cutoff_factor * smoothing)
+    std::vector<std::vector<cvm::real>> w_1d(nd);
+    std::vector<std::vector<int>> idx_1d(nd);
+    cvm::real total_sum = 1.0;
+
+    for (size_t i = 0; i < nd; i++) {
+      // can be negative or > nx[i] to allow for distance calculation
+      int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff[i]));
+      int i_max = static_cast<int>(std::ceil(cv_value[i] + cutoff[i]));
+
+      if (!periodic[i]) {
+          if (i_min < 0) i_min = 0;
+          if (i_max >= nx[i]) i_max = nx[i] - 1;
       }
-      //TODO : make those class members and init them to max size i.e. nd, ceil(cutoff_factor * smoothing)
-      std::vector<std::vector<cvm::real>> w_1d(nd);
-      std::vector<std::vector<int>> idx_1d(nd);
-      cvm::real total_sum = 1.0;
+      w_1d[i].resize(i_max - i_min + 1);
+      cvm::real dim_sum = 0.0;
+      int counter = 0;
+      for (int ix = i_min; ix <= i_max; ix++) {
+        // Calculate 1D Gaussian component
+        cvm::real diff = (static_cast<cvm::real>(ix) + 0.5) - cv_value[i];
+        cvm::real weight = cvm::exp(-diff * diff * inv_squared_smooth[i]);
 
-      for (size_t i = 0; i < nd; i++) {
-        // can be negative or > nx[i] to allow for distance calculation
-        int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff));
-        int i_max = static_cast<int>(std::ceil(cv_value[i] + cutoff));
+        w_1d[i][counter++] = weight;
+        dim_sum += weight;
 
-        if (!periodic[i]) {
-            if (i_min < 0) i_min = 0;
-            if (i_max >= nx[i]) i_max = nx[i] - 1;
-        }
-        w_1d[i].resize(i_max - i_min + 1);
-        cvm::real dim_sum = 0.0;
-        int counter = 0;
-        for (int ix = i_min; ix <= i_max; ix++) {
-          // Calculate 1D Gaussian component
-          cvm::real diff = (static_cast<cvm::real>(ix) + 0.5) - cv_value[i];
-          cvm::real weight = cvm::exp(-diff * diff * inv_squared_smooth);
-
-          w_1d[i][counter++] = weight;
-          dim_sum += weight;
-
-          if (periodic[i]) {
-            // Safe modulo for negative numbers
-            idx_1d[i].push_back((ix % nx[i] + nx[i]) % nx[i]);
-          } else {
-            idx_1d[i].push_back(ix);
-          }
+        if (periodic[i]) {
+          // Safe modulo for negative numbers
+          idx_1d[i].push_back((ix % nx[i] + nx[i]) % nx[i]);
+        } else {
+          idx_1d[i].push_back(ix);
         }
-        // The N-D sum is the product of the 1D sums
-        total_sum *= dim_sum;
       }
+      // The N-D sum is the product of the 1D sums
+      total_sum *= dim_sum;
+    }
 
-      cvm::real inv_total_sum = 1.0 / total_sum;
-
-      std::vector<int> current_ix(nd, 0);
-      std::vector<int> wrapped_ix(nd);
-      bool done = false;
-      while (!done) {
-        cvm::real combined_weight = inv_total_sum;
-        for (size_t i = 0; i < nd; i++) {
-          int local_pos = current_ix[i];
-          combined_weight *= w_1d[i][local_pos];
-          wrapped_ix[i] = idx_1d[i][local_pos];
-        }
+    cvm::real inv_total_sum = 1.0 / total_sum;
 
-        acc_force(wrapped_ix, force, combined_weight);
+    std::vector<int> current_ix(nd, 0);
+    std::vector<int> wrapped_ix(nd);
+    bool done = false;
+    while (!done) {
+      cvm::real combined_weight = inv_total_sum;
+      for (size_t i = 0; i < nd; i++) {
+        int local_pos = current_ix[i];
+        combined_weight *= w_1d[i][local_pos];
+        wrapped_ix[i] = idx_1d[i][local_pos];
+      }
 
-        // iterates through the kernel support
-        for (int i = nd - 1; i >= 0; i--) {
-          // TODO: change a create a vector with the sizes
-          if (++current_ix[i] >= static_cast<int>(w_1d[i].size())) {
-            if (i == 0) {
-              done = true;
-              break;
-            }
-            current_ix[i] = 0;
-          } else {
+      acc_force(wrapped_ix, force, combined_weight);
+
+      // iterates through the kernel support
+      for (int i = nd - 1; i >= 0; i--) {
+        // TODO: change a create a vector with the sizes
+        if (++current_ix[i] >= static_cast<int>(w_1d[i].size())) {
+          if (i == 0) {
+            done = true;
             break;
           }
+          current_ix[i] = 0;
+        } else {
+          break;
         }
       }
-    } else {
-      acc_force(bin_value, force);
     }
   } else {
     acc_force(bin_value, force);

From 7c579701284315c311f96687663caf6894728f06 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Wed, 11 Feb 2026 16:16:19 +0100
Subject: [PATCH 140/160] update tests

---
 .../AutoDiff/test.colvars.out                 |   15 +-
 .../AutoDiff/test.colvars.state.stripped      |   32 +-
 .../AutoDiff/test.colvars.traj                |   20 +-
 .../AutoDiff/test.count                       |   40 +-
 .../AutoDiff/test.grad                        |   40 +-
 .../AutoDiff/test.pmf                         | 1922 ++++++++---------
 .../AutoDiff/test.colvars.out                 |    9 +
 7 files changed, 1047 insertions(+), 1031 deletions(-)

diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
index c93819926..7907c66be 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
@@ -228,6 +228,7 @@ colvars:   # outputFreq = 5
 colvars:   # applyBias = on [default]
 colvars:   # hideJacobian = off [default]
 colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # DXhistory = off [default]
 colvars:   # fullSamples = 1
 colvars:   # minSamples = 0.5 [default]
 colvars:   # inputPrefix =  [default]
@@ -235,6 +236,8 @@ colvars:   # historyFreq = 5
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
+colvars:   # KernelReductionSpeed = 1 [default]
+colvars:   # VarianceBasedKernelSize = off [default]
 colvars:   # smoothing = 0.5
 colvars:   Kernel version of abf is in use
 colvars:   # integrate = on [default]
@@ -294,8 +297,12 @@ colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
-colvars:   Integrated in 105 steps, error: 9.66343e-07
-colvars:   Integrated in 1 steps, error: 6.84236e-07
-colvars:   Integrated in 105 steps, error: 9.1115e-07
-colvars:   Integrated in 1 steps, error: 6.0663e-07
+colvars:   cutoff : 1
+colvars:   cutoff : 0
+colvars:   Integrated in 99 steps, error: 8.16284e-07
+colvars:   Integrated in 1 steps, error: 6.26573e-07
+colvars:   cutoff : 1
+colvars:   cutoff : 0
+colvars:   Integrated in 105 steps, error: 9.07504e-07
+colvars:   Integrated in 1 steps, error: 5.90425e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
index 77143e5c0..a433c9348 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
@@ -5,12 +5,12 @@ configuration {
 
 colvar {
   name angle
-  x       97.149629076378
+  x       97.152735678246
 }
 
 colvar {
   name dihedral
-  x       47.646603522595
+  x       47.636318559721
 }
 
 abf {
@@ -77,18 +77,18 @@ samples
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 5.0542778179901e-05 0.33570493101938 0.47827565657418 0.00022301312859033 0 0 0 0
+ 7.0628621125604e-08 0.12533956522396 0.21277556093451 0.00012660205153802 3.1935402898261e-11 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0.00019475339247182 3.1638679200316
- 3.6061961570831 0.00071101889752421 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 2.5185018409348e-07 0.0013651560834527 0.0018229456079471 7.6112857399478e-07
+ 0 0 0 0 0 0 6.7395851970276e-07 3.7131030492231
+ 5.9474628812682 0.00039347200329882 9.917386903993e-11 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 7.9915438145752e-12 0.0002484095993854 0.00054930527129261 4.0942313184678e-07
+ 1.0331568471664e-13 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 1.1775335209808e-22 8.4822873378719e-11 1.9020599164993e-10 1.4308023415556e-13 3.6106002243349e-20 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -249,30 +249,30 @@ gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0.36353357222392 -1.2394096605728 0.18056475363003 -0.59154111357078 0.13010421877073 -0.41113288545704 0.050601279886021 -0.12800231782977
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
+ 0.33904943147562 -1.1021884150545 0.14714427204222 -0.42890784457232 0.08555725274795 -0.21283578268944 0.018569246243932 0.022185117048995
+ 0.018445170883177 0.02262042337384 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0.36401789496322 -1.242079939585 0.32853155057976 -1.3149095150932
- 0.19748564689875 -0.59256642134877 0.051702403696299 -0.13227616847144 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0.33904943147562 -1.1021884150545 0.36833173562764 -1.4285892606886
+ 0.14524411819786 -0.43087365341161 0.018826118177668 0.021283906875191 0.018445170883177 0.02262042337384 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0.36450019261454 -1.2447390534186 0.20837525191522 -0.69068945582043 0.15410185175821 -0.49670213503091 0.052833729933375 -0.13664543246405
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0.33904943147562 -1.1021884150545 0.02579276707605 -0.0031579026024685 0.021386601752065 0.012300699509794 0.018449512023969 0.02260519290397
+ 0.018445170883177 0.02262042337384 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0.33904943147562 -1.1021884150545 0.018445487944501 0.02261931099505
+ 0.018445296050457 0.022619984236625 0.018445171066214 0.022620422731672 0.018445170883177 0.02262042337384 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
index 16bcd7ebc..09611e3e0 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
 # step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
            0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788645e+01 -1.84451708831773e-02  5.83656704902862e-03   4.84876896364246e+01 -2.26204233738403e-02  7.15773350840817e-03 
-           2    9.68824869915559e+01 -3.02014107835744e-02  1.65718886361296e-02   4.83726214775066e+01  9.37766966608874e-02 -1.86451134022159e-02 
-           3    9.69102606606833e+01 -4.41841597329050e-02  3.37158623203453e-02   4.82564374338285e+01  2.01000111925733e-01 -8.06239955706809e-02 
-           4    9.69400933240182e+01 -9.34707150887634e-02  5.81481627328638e-02   4.81500875564956e+01  3.05884196713897e-01 -1.57935208989736e-01 
-           5    9.69667345518042e+01 -1.46657522116730e-01  1.25944410056644e-01   4.80500803854417e+01  4.28983629611130e-01 -3.56244029643479e-01 
-           6    9.69946260758841e+01 -1.53836419569464e-01  4.27360321435211e-02   4.79478039073724e+01  4.67023101418163e-01 -1.21220712226704e-01 
-           7    9.70259256815296e+01 -2.95530643596232e-01  1.25128430717233e-01   4.78529174762629e+01  9.78881709782501e-01 -3.89175210043752e-01 
-           8    9.70514017606731e+01 -2.59940939306605e-01  1.94373606258218e-01   4.77742030968228e+01  9.68970541590002e-01 -6.40747215963374e-01 
-           9    9.70941402780203e+01 -1.95398637079487e-01  2.84674236565001e-01   4.77028285042640e+01  9.51527581615101e-01 -1.08048181011605e+00 
-          10    9.71496290763776e+01 -1.38758748870053e-01  3.28531550579761e-01   4.76466035225948e+01  7.41698295343730e-01 -1.31490951509316e+00 
+           1    9.68581311788645e+01 -1.84451708831773e-02  9.63661611464625e-03   4.84876896364246e+01 -2.26204233738403e-02  1.18179624241530e-02 
+           2    9.68825181522457e+01 -2.64013617179568e-02  3.00007862904894e-02   4.83726589809136e+01  9.84369255766322e-02 -4.91321026248643e-02 
+           3    9.69104325936632e+01 -3.07950628819647e-02  4.22091967064212e-02   4.82562659167979e+01  1.70462155546655e-01 -1.16710206403206e-01 
+           4    9.69404731443610e+01 -8.51954224181758e-02  6.63956310261495e-02   4.81494174704523e+01  2.70030754271442e-01 -1.93370206636969e-01 
+           5    9.69673848869536e+01 -1.38884698152874e-01  9.71057115648149e-02   4.80486333317908e+01  3.94451207461392e-01 -2.80590962492876e-01 
+           6    9.69953027593281e+01 -1.83471357322964e-01  4.29747229386649e-03   4.79462130011606e+01  5.44608400783057e-01  5.27024896328113e-03 
+           7    9.70263074332797e+01 -3.34751959181751e-01  1.67080779907702e-01   4.78522296397235e+01  1.10745866401774e+00 -5.23908859331784e-01 
+           8    9.70518304523379e+01 -2.18327045270934e-01  3.22507513682197e-01   4.77733237598429e+01  8.35056997596101e-01 -1.09910184160465e+00 
+           9    9.70956608792337e+01 -6.75887746702004e-02  3.47419495808919e-01   4.76980303552379e+01  4.94185530362952e-01 -1.28124956006468e+00 
+          10    9.71527356782461e+01 -7.76493014369608e-02  3.68331735627635e-01   4.76363185597211e+01  5.47087491658179e-01 -1.42858926068857e+00 
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
index 099e2b3f1..9411a6c4f 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
@@ -473,11 +473,11 @@
   9.30000000000000e+01  2.10000000000000e+01   0.00000000000000e+00
   9.30000000000000e+01  2.70000000000000e+01   0.00000000000000e+00
   9.30000000000000e+01  3.30000000000000e+01   0.00000000000000e+00
-  9.30000000000000e+01  3.90000000000000e+01   5.05427781799007e-05
-  9.30000000000000e+01  4.50000000000000e+01   3.35704931019381e-01
-  9.30000000000000e+01  5.10000000000000e+01   4.78275656574184e-01
-  9.30000000000000e+01  5.70000000000000e+01   2.23013128590332e-04
-  9.30000000000000e+01  6.30000000000000e+01   0.00000000000000e+00
+  9.30000000000000e+01  3.90000000000000e+01   7.06286211256045e-08
+  9.30000000000000e+01  4.50000000000000e+01   1.25339565223964e-01
+  9.30000000000000e+01  5.10000000000000e+01   2.12775560934505e-01
+  9.30000000000000e+01  5.70000000000000e+01   1.26602051538016e-04
+  9.30000000000000e+01  6.30000000000000e+01   3.19354028982607e-11
   9.30000000000000e+01  6.90000000000000e+01   0.00000000000000e+00
   9.30000000000000e+01  7.50000000000000e+01   0.00000000000000e+00
   9.30000000000000e+01  8.10000000000000e+01   0.00000000000000e+00
@@ -504,11 +504,11 @@
   9.90000000000000e+01  2.10000000000000e+01   0.00000000000000e+00
   9.90000000000000e+01  2.70000000000000e+01   0.00000000000000e+00
   9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00
-  9.90000000000000e+01  3.90000000000000e+01   1.94753392471821e-04
-  9.90000000000000e+01  4.50000000000000e+01   3.16386792003164e+00
-  9.90000000000000e+01  5.10000000000000e+01   3.60619615708306e+00
-  9.90000000000000e+01  5.70000000000000e+01   7.11018897524209e-04
-  9.90000000000000e+01  6.30000000000000e+01   0.00000000000000e+00
+  9.90000000000000e+01  3.90000000000000e+01   6.73958519702756e-07
+  9.90000000000000e+01  4.50000000000000e+01   3.71310304922312e+00
+  9.90000000000000e+01  5.10000000000000e+01   5.94746288126825e+00
+  9.90000000000000e+01  5.70000000000000e+01   3.93472003298820e-04
+  9.90000000000000e+01  6.30000000000000e+01   9.91738690399297e-11
   9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00
   9.90000000000000e+01  7.50000000000000e+01   0.00000000000000e+00
   9.90000000000000e+01  8.10000000000000e+01   0.00000000000000e+00
@@ -535,11 +535,11 @@
   1.05000000000000e+02  2.10000000000000e+01   0.00000000000000e+00
   1.05000000000000e+02  2.70000000000000e+01   0.00000000000000e+00
   1.05000000000000e+02  3.30000000000000e+01   0.00000000000000e+00
-  1.05000000000000e+02  3.90000000000000e+01   2.51850184093481e-07
-  1.05000000000000e+02  4.50000000000000e+01   1.36515608345270e-03
-  1.05000000000000e+02  5.10000000000000e+01   1.82294560794713e-03
-  1.05000000000000e+02  5.70000000000000e+01   7.61128573994777e-07
-  1.05000000000000e+02  6.30000000000000e+01   0.00000000000000e+00
+  1.05000000000000e+02  3.90000000000000e+01   7.99154381457524e-12
+  1.05000000000000e+02  4.50000000000000e+01   2.48409599385403e-04
+  1.05000000000000e+02  5.10000000000000e+01   5.49305271292608e-04
+  1.05000000000000e+02  5.70000000000000e+01   4.09423131846783e-07
+  1.05000000000000e+02  6.30000000000000e+01   1.03315684716636e-13
   1.05000000000000e+02  6.90000000000000e+01   0.00000000000000e+00
   1.05000000000000e+02  7.50000000000000e+01   0.00000000000000e+00
   1.05000000000000e+02  8.10000000000000e+01   0.00000000000000e+00
@@ -566,11 +566,11 @@
   1.11000000000000e+02  2.10000000000000e+01   0.00000000000000e+00
   1.11000000000000e+02  2.70000000000000e+01   0.00000000000000e+00
   1.11000000000000e+02  3.30000000000000e+01   0.00000000000000e+00
-  1.11000000000000e+02  3.90000000000000e+01   0.00000000000000e+00
-  1.11000000000000e+02  4.50000000000000e+01   0.00000000000000e+00
-  1.11000000000000e+02  5.10000000000000e+01   0.00000000000000e+00
-  1.11000000000000e+02  5.70000000000000e+01   0.00000000000000e+00
-  1.11000000000000e+02  6.30000000000000e+01   0.00000000000000e+00
+  1.11000000000000e+02  3.90000000000000e+01   1.17753352098079e-22
+  1.11000000000000e+02  4.50000000000000e+01   8.48228733787185e-11
+  1.11000000000000e+02  5.10000000000000e+01   1.90205991649934e-10
+  1.11000000000000e+02  5.70000000000000e+01   1.43080234155560e-13
+  1.11000000000000e+02  6.30000000000000e+01   3.61060022433493e-20
   1.11000000000000e+02  6.90000000000000e+01   0.00000000000000e+00
   1.11000000000000e+02  7.50000000000000e+01   0.00000000000000e+00
   1.11000000000000e+02  8.10000000000000e+01   0.00000000000000e+00
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
index e2c0f170e..cd2bec34f 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
@@ -473,11 +473,11 @@
   9.30000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  3.90000000000000e+01   3.63533572223916e-01 -1.23940966057280e+00
-  9.30000000000000e+01  4.50000000000000e+01   1.80564753630032e-01 -5.91541113570775e-01
-  9.30000000000000e+01  5.10000000000000e+01   1.30104218770730e-01 -4.11132885457042e-01
-  9.30000000000000e+01  5.70000000000000e+01   5.06012798860207e-02 -1.28002317829774e-01
-  9.30000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  9.30000000000000e+01  3.90000000000000e+01   3.39049431475617e-01 -1.10218841505446e+00
+  9.30000000000000e+01  4.50000000000000e+01   1.47144272042217e-01 -4.28907844572324e-01
+  9.30000000000000e+01  5.10000000000000e+01   8.55572527479505e-02 -2.12835782689444e-01
+  9.30000000000000e+01  5.70000000000000e+01   1.85692462439322e-02  2.21851170489947e-02
+  9.30000000000000e+01  6.30000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
   9.30000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -504,11 +504,11 @@
   9.90000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  3.90000000000000e+01   3.64017894963218e-01 -1.24207993958503e+00
-  9.90000000000000e+01  4.50000000000000e+01   3.28531550579761e-01 -1.31490951509316e+00
-  9.90000000000000e+01  5.10000000000000e+01   1.97485646898746e-01 -5.92566421348769e-01
-  9.90000000000000e+01  5.70000000000000e+01   5.17024036962988e-02 -1.32276168471442e-01
-  9.90000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  9.90000000000000e+01  3.90000000000000e+01   3.39049431475617e-01 -1.10218841505446e+00
+  9.90000000000000e+01  4.50000000000000e+01   3.68331735627635e-01 -1.42858926068857e+00
+  9.90000000000000e+01  5.10000000000000e+01   1.45244118197857e-01 -4.30873653411607e-01
+  9.90000000000000e+01  5.70000000000000e+01   1.88261181776685e-02  2.12839068751910e-02
+  9.90000000000000e+01  6.30000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
   9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -535,11 +535,11 @@
   1.05000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  3.90000000000000e+01   3.64500192614540e-01 -1.24473905341856e+00
-  1.05000000000000e+02  4.50000000000000e+01   2.08375251915216e-01 -6.90689455820434e-01
-  1.05000000000000e+02  5.10000000000000e+01   1.54101851758209e-01 -4.96702135030905e-01
-  1.05000000000000e+02  5.70000000000000e+01   5.28337299333751e-02 -1.36645432464046e-01
-  1.05000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.05000000000000e+02  3.90000000000000e+01   3.39049431475617e-01 -1.10218841505446e+00
+  1.05000000000000e+02  4.50000000000000e+01   2.57927670760500e-02 -3.15790260246852e-03
+  1.05000000000000e+02  5.10000000000000e+01   2.13866017520650e-02  1.23006995097939e-02
+  1.05000000000000e+02  5.70000000000000e+01   1.84495120239688e-02  2.26051929039702e-02
+  1.05000000000000e+02  6.30000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
   1.05000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -566,11 +566,11 @@
   1.11000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.11000000000000e+02  3.90000000000000e+01   3.39049431475617e-01 -1.10218841505446e+00
+  1.11000000000000e+02  4.50000000000000e+01   1.84454879445014e-02  2.26193109950496e-02
+  1.11000000000000e+02  5.10000000000000e+01   1.84452960504569e-02  2.26199842366245e-02
+  1.11000000000000e+02  5.70000000000000e+01   1.84451710662144e-02  2.26204227316723e-02
+  1.11000000000000e+02  6.30000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
   1.11000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
index 85d7234a4..34b3b7f3d 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   3.31846030916947e+00
-  0.00000000000000e+00  6.00000000000000e+00   3.31846030916947e+00
-  0.00000000000000e+00  1.20000000000000e+01   3.31271580925941e+00
-  0.00000000000000e+00  1.80000000000000e+01   3.29578074220721e+00
-  0.00000000000000e+00  2.40000000000000e+01   3.26853306662730e+00
-  0.00000000000000e+00  3.00000000000000e+01   3.23237058342910e+00
-  0.00000000000000e+00  3.60000000000000e+01   3.18911038599712e+00
-  0.00000000000000e+00  4.20000000000000e+01   3.14084872182530e+00
-  0.00000000000000e+00  4.80000000000000e+01   3.08979071566295e+00
-  0.00000000000000e+00  5.40000000000000e+01   3.03807225318001e+00
-  0.00000000000000e+00  6.00000000000000e+01   2.98759869642964e+00
-  0.00000000000000e+00  6.60000000000000e+01   2.93992436749277e+00
-  0.00000000000000e+00  7.20000000000000e+01   2.89618750022135e+00
-  0.00000000000000e+00  7.80000000000000e+01   2.85710145526958e+00
-  0.00000000000000e+00  8.40000000000000e+01   2.82299129027823e+00
-  0.00000000000000e+00  9.00000000000000e+01   2.79386161996033e+00
-  0.00000000000000e+00  9.60000000000000e+01   2.76947682568060e+00
-  0.00000000000000e+00  1.02000000000000e+02   2.74943984808426e+00
-  0.00000000000000e+00  1.08000000000000e+02   2.73326176525051e+00
-  0.00000000000000e+00  1.14000000000000e+02   2.72041771302372e+00
-  0.00000000000000e+00  1.20000000000000e+02   2.71038754794506e+00
-  0.00000000000000e+00  1.26000000000000e+02   2.70268354792257e+00
-  0.00000000000000e+00  1.32000000000000e+02   2.69686551383285e+00
-  0.00000000000000e+00  1.38000000000000e+02   2.69255071805678e+00
-  0.00000000000000e+00  1.44000000000000e+02   2.68941511295969e+00
-  0.00000000000000e+00  1.50000000000000e+02   2.68719292244664e+00
-  0.00000000000000e+00  1.56000000000000e+02   2.68567357514984e+00
-  0.00000000000000e+00  1.62000000000000e+02   2.68469827384098e+00
-  0.00000000000000e+00  1.68000000000000e+02   2.68415653594768e+00
-  0.00000000000000e+00  1.74000000000000e+02   2.68398312067749e+00
-  0.00000000000000e+00  1.80000000000000e+02   2.68398312067749e+00
+  0.00000000000000e+00  0.00000000000000e+00   3.08837237128793e+00
+  0.00000000000000e+00  6.00000000000000e+00   3.08837237128793e+00
+  0.00000000000000e+00  1.20000000000000e+01   3.08396953857684e+00
+  0.00000000000000e+00  1.80000000000000e+01   3.07101323022492e+00
+  0.00000000000000e+00  2.40000000000000e+01   3.05024420827799e+00
+  0.00000000000000e+00  3.00000000000000e+01   3.02283307112130e+00
+  0.00000000000000e+00  3.60000000000000e+01   2.99028396985864e+00
+  0.00000000000000e+00  4.20000000000000e+01   2.95430637102813e+00
+  0.00000000000000e+00  4.80000000000000e+01   2.91666455288890e+00
+  0.00000000000000e+00  5.40000000000000e+01   2.87902607659791e+00
+  0.00000000000000e+00  6.00000000000000e+01   2.84283338048674e+00
+  0.00000000000000e+00  6.60000000000000e+01   2.80921642113953e+00
+  0.00000000000000e+00  7.20000000000000e+01   2.77895282082111e+00
+  0.00000000000000e+00  7.80000000000000e+01   2.75247610920012e+00
+  0.00000000000000e+00  8.40000000000000e+01   2.72991878598445e+00
+  0.00000000000000e+00  9.00000000000000e+01   2.71117624697878e+00
+  0.00000000000000e+00  9.60000000000000e+01   2.69597536035749e+00
+  0.00000000000000e+00  1.02000000000000e+02   2.68393855858709e+00
+  0.00000000000000e+00  1.08000000000000e+02   2.67463724924864e+00
+  0.00000000000000e+00  1.14000000000000e+02   2.66763348065143e+00
+  0.00000000000000e+00  1.20000000000000e+02   2.66250705146709e+00
+  0.00000000000000e+00  1.26000000000000e+02   2.65887455309212e+00
+  0.00000000000000e+00  1.32000000000000e+02   2.65639696608312e+00
+  0.00000000000000e+00  1.38000000000000e+02   2.65478454380222e+00
+  0.00000000000000e+00  1.44000000000000e+02   2.65379604913190e+00
+  0.00000000000000e+00  1.50000000000000e+02   2.65323568930726e+00
+  0.00000000000000e+00  1.56000000000000e+02   2.65295029722070e+00
+  0.00000000000000e+00  1.62000000000000e+02   2.65282524550345e+00
+  0.00000000000000e+00  1.68000000000000e+02   2.65278126322722e+00
+  0.00000000000000e+00  1.74000000000000e+02   2.65277177164106e+00
+  0.00000000000000e+00  1.80000000000000e+02   2.65277177164106e+00
 
-  6.00000000000000e+00  0.00000000000000e+00   3.31846030916947e+00
-  6.00000000000000e+00  6.00000000000000e+00   3.31846030916947e+00
-  6.00000000000000e+00  1.20000000000000e+01   3.31271580925941e+00
-  6.00000000000000e+00  1.80000000000000e+01   3.29578074220721e+00
-  6.00000000000000e+00  2.40000000000000e+01   3.26853306662730e+00
-  6.00000000000000e+00  3.00000000000000e+01   3.23237058342910e+00
-  6.00000000000000e+00  3.60000000000000e+01   3.18911038599712e+00
-  6.00000000000000e+00  4.20000000000000e+01   3.14084872182530e+00
-  6.00000000000000e+00  4.80000000000000e+01   3.08979071566295e+00
-  6.00000000000000e+00  5.40000000000000e+01   3.03807225318001e+00
-  6.00000000000000e+00  6.00000000000000e+01   2.98759869642964e+00
-  6.00000000000000e+00  6.60000000000000e+01   2.93992436749277e+00
-  6.00000000000000e+00  7.20000000000000e+01   2.89618750022135e+00
-  6.00000000000000e+00  7.80000000000000e+01   2.85710145526958e+00
-  6.00000000000000e+00  8.40000000000000e+01   2.82299129027823e+00
-  6.00000000000000e+00  9.00000000000000e+01   2.79386161996033e+00
-  6.00000000000000e+00  9.60000000000000e+01   2.76947682568060e+00
-  6.00000000000000e+00  1.02000000000000e+02   2.74943984808426e+00
-  6.00000000000000e+00  1.08000000000000e+02   2.73326176525051e+00
-  6.00000000000000e+00  1.14000000000000e+02   2.72041771302372e+00
-  6.00000000000000e+00  1.20000000000000e+02   2.71038754794506e+00
-  6.00000000000000e+00  1.26000000000000e+02   2.70268354792257e+00
-  6.00000000000000e+00  1.32000000000000e+02   2.69686551383285e+00
-  6.00000000000000e+00  1.38000000000000e+02   2.69255071805678e+00
-  6.00000000000000e+00  1.44000000000000e+02   2.68941511295969e+00
-  6.00000000000000e+00  1.50000000000000e+02   2.68719292244664e+00
-  6.00000000000000e+00  1.56000000000000e+02   2.68567357514984e+00
-  6.00000000000000e+00  1.62000000000000e+02   2.68469827384098e+00
-  6.00000000000000e+00  1.68000000000000e+02   2.68415653594768e+00
-  6.00000000000000e+00  1.74000000000000e+02   2.68398312067749e+00
-  6.00000000000000e+00  1.80000000000000e+02   2.68398312067749e+00
+  6.00000000000000e+00  0.00000000000000e+00   3.08837237128793e+00
+  6.00000000000000e+00  6.00000000000000e+00   3.08837237128793e+00
+  6.00000000000000e+00  1.20000000000000e+01   3.08396953857684e+00
+  6.00000000000000e+00  1.80000000000000e+01   3.07101323022492e+00
+  6.00000000000000e+00  2.40000000000000e+01   3.05024420827799e+00
+  6.00000000000000e+00  3.00000000000000e+01   3.02283307112130e+00
+  6.00000000000000e+00  3.60000000000000e+01   2.99028396985864e+00
+  6.00000000000000e+00  4.20000000000000e+01   2.95430637102813e+00
+  6.00000000000000e+00  4.80000000000000e+01   2.91666455288890e+00
+  6.00000000000000e+00  5.40000000000000e+01   2.87902607659791e+00
+  6.00000000000000e+00  6.00000000000000e+01   2.84283338048674e+00
+  6.00000000000000e+00  6.60000000000000e+01   2.80921642113953e+00
+  6.00000000000000e+00  7.20000000000000e+01   2.77895282082111e+00
+  6.00000000000000e+00  7.80000000000000e+01   2.75247610920012e+00
+  6.00000000000000e+00  8.40000000000000e+01   2.72991878598445e+00
+  6.00000000000000e+00  9.00000000000000e+01   2.71117624697878e+00
+  6.00000000000000e+00  9.60000000000000e+01   2.69597536035749e+00
+  6.00000000000000e+00  1.02000000000000e+02   2.68393855858709e+00
+  6.00000000000000e+00  1.08000000000000e+02   2.67463724924864e+00
+  6.00000000000000e+00  1.14000000000000e+02   2.66763348065143e+00
+  6.00000000000000e+00  1.20000000000000e+02   2.66250705146709e+00
+  6.00000000000000e+00  1.26000000000000e+02   2.65887455309212e+00
+  6.00000000000000e+00  1.32000000000000e+02   2.65639696608312e+00
+  6.00000000000000e+00  1.38000000000000e+02   2.65478454380222e+00
+  6.00000000000000e+00  1.44000000000000e+02   2.65379604913190e+00
+  6.00000000000000e+00  1.50000000000000e+02   2.65323568930726e+00
+  6.00000000000000e+00  1.56000000000000e+02   2.65295029722070e+00
+  6.00000000000000e+00  1.62000000000000e+02   2.65282524550345e+00
+  6.00000000000000e+00  1.68000000000000e+02   2.65278126322722e+00
+  6.00000000000000e+00  1.74000000000000e+02   2.65277177164106e+00
+  6.00000000000000e+00  1.80000000000000e+02   2.65277177164106e+00
 
-  1.20000000000000e+01  0.00000000000000e+00   3.32420540768428e+00
-  1.20000000000000e+01  6.00000000000000e+00   3.32420540768428e+00
-  1.20000000000000e+01  1.20000000000000e+01   3.31831124743318e+00
-  1.20000000000000e+01  1.80000000000000e+01   3.30093708850859e+00
-  1.20000000000000e+01  2.40000000000000e+01   3.27299055772731e+00
-  1.20000000000000e+01  3.00000000000000e+01   3.23591976731064e+00
-  1.20000000000000e+01  3.60000000000000e+01   3.19161154198407e+00
-  1.20000000000000e+01  4.20000000000000e+01   3.14224696392622e+00
-  1.20000000000000e+01  4.80000000000000e+01   3.09012089005265e+00
-  1.20000000000000e+01  5.40000000000000e+01   3.03744977403105e+00
-  1.20000000000000e+01  6.00000000000000e+01   2.98619908607020e+00
-  1.20000000000000e+01  6.60000000000000e+01   2.93795588221535e+00
-  1.20000000000000e+01  7.20000000000000e+01   2.89386279973796e+00
-  1.20000000000000e+01  7.80000000000000e+01   2.85461378734196e+00
-  1.20000000000000e+01  8.40000000000000e+01   2.82050116007818e+00
-  1.20000000000000e+01  9.00000000000000e+01   2.79148931545234e+00
-  1.20000000000000e+01  9.60000000000000e+01   2.76730306650716e+00
-  1.20000000000000e+01  1.02000000000000e+02   2.74751032239118e+00
-  1.20000000000000e+01  1.08000000000000e+02   2.73159462133373e+00
-  1.20000000000000e+01  1.14000000000000e+02   2.71901063310509e+00
-  1.20000000000000e+01  1.20000000000000e+02   2.70922491413404e+00
-  1.20000000000000e+01  1.26000000000000e+02   2.70174062284608e+00
-  1.20000000000000e+01  1.32000000000000e+02   2.69611444821144e+00
-  1.20000000000000e+01  1.38000000000000e+02   2.69196156235503e+00
-  1.20000000000000e+01  1.44000000000000e+02   2.68895898179311e+00
-  1.20000000000000e+01  1.50000000000000e+02   2.68684189921873e+00
-  1.20000000000000e+01  1.56000000000000e+02   2.68540203658385e+00
-  1.20000000000000e+01  1.62000000000000e+02   2.68448188941657e+00
-  1.20000000000000e+01  1.68000000000000e+02   2.68397258817454e+00
-  1.20000000000000e+01  1.74000000000000e+02   2.68380983460329e+00
-  1.20000000000000e+01  1.80000000000000e+02   2.68380983460329e+00
+  1.20000000000000e+01  0.00000000000000e+00   3.09277606345483e+00
+  1.20000000000000e+01  6.00000000000000e+00   3.09277606345483e+00
+  1.20000000000000e+01  1.20000000000000e+01   3.08824636180810e+00
+  1.20000000000000e+01  1.80000000000000e+01   3.07491958567649e+00
+  1.20000000000000e+01  2.40000000000000e+01   3.05356552737303e+00
+  1.20000000000000e+01  3.00000000000000e+01   3.02540238969322e+00
+  1.20000000000000e+01  3.60000000000000e+01   2.99199869906764e+00
+  1.20000000000000e+01  4.20000000000000e+01   2.95513885321289e+00
+  1.20000000000000e+01  4.80000000000000e+01   2.91666270092566e+00
+  1.20000000000000e+01  5.40000000000000e+01   2.87830269937939e+00
+  1.20000000000000e+01  6.00000000000000e+01   2.84154582225264e+00
+  1.20000000000000e+01  6.60000000000000e+01   2.80754023574980e+00
+  1.20000000000000e+01  7.20000000000000e+01   2.77705996940775e+00
+  1.20000000000000e+01  7.80000000000000e+01   2.75051660704558e+00
+  1.20000000000000e+01  8.40000000000000e+01   2.72801165995011e+00
+  1.20000000000000e+01  9.00000000000000e+01   2.70940570385871e+00
+  1.20000000000000e+01  9.60000000000000e+01   2.69439356523263e+00
+  1.20000000000000e+01  1.02000000000000e+02   2.68257056198403e+00
+  1.20000000000000e+01  1.08000000000000e+02   2.67348856596145e+00
+  1.20000000000000e+01  1.14000000000000e+02   2.66669445564034e+00
+  1.20000000000000e+01  1.20000000000000e+02   2.66176044330930e+00
+  1.20000000000000e+01  1.26000000000000e+02   2.65829719716204e+00
+  1.20000000000000e+01  1.32000000000000e+02   2.65596480472039e+00
+  1.20000000000000e+01  1.38000000000000e+02   2.65447323378088e+00
+  1.20000000000000e+01  1.44000000000000e+02   2.65358249275470e+00
+  1.20000000000000e+01  1.50000000000000e+02   2.65309877156054e+00
+  1.20000000000000e+01  1.56000000000000e+02   2.65287065084808e+00
+  1.20000000000000e+01  1.62000000000000e+02   2.65278503230898e+00
+  1.20000000000000e+01  1.68000000000000e+02   2.65276414490388e+00
+  1.20000000000000e+01  1.74000000000000e+02   2.65276218682346e+00
+  1.20000000000000e+01  1.80000000000000e+02   2.65276218682346e+00
 
-  1.80000000000000e+01  0.00000000000000e+00   3.34173915227558e+00
-  1.80000000000000e+01  6.00000000000000e+00   3.34173915227558e+00
-  1.80000000000000e+01  1.20000000000000e+01   3.33538651116301e+00
-  1.80000000000000e+01  1.80000000000000e+01   3.31666601887698e+00
-  1.80000000000000e+01  2.40000000000000e+01   3.28657279195816e+00
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+  3.60000000000000e+01  1.80000000000000e+02   2.65327940995426e+00
 
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+  1.62000000000000e+02  1.20000000000000e+02   2.88873005010204e+00
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+  1.62000000000000e+02  1.68000000000000e+02   2.79942782291302e+00
+  1.62000000000000e+02  1.74000000000000e+02   2.79851479938245e+00
+  1.62000000000000e+02  1.80000000000000e+02   2.79851479938245e+00
 
-  1.68000000000000e+02  0.00000000000000e+00   4.46216314388395e+00
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+  1.68000000000000e+02  9.00000000000000e+01   3.09575642676612e+00
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+  1.68000000000000e+02  1.20000000000000e+02   2.89578224827658e+00
+  1.68000000000000e+02  1.26000000000000e+02   2.87298946583057e+00
+  1.68000000000000e+02  1.32000000000000e+02   2.85424327488835e+00
+  1.68000000000000e+02  1.38000000000000e+02   2.83899982390992e+00
+  1.68000000000000e+02  1.44000000000000e+02   2.82680662281542e+00
+  1.68000000000000e+02  1.50000000000000e+02   2.81729838822264e+00
+  1.68000000000000e+02  1.56000000000000e+02   2.81018665197231e+00
+  1.68000000000000e+02  1.62000000000000e+02   2.80525641675050e+00
+  1.68000000000000e+02  1.68000000000000e+02   2.80235692384147e+00
+  1.68000000000000e+02  1.74000000000000e+02   2.80140032694068e+00
+  1.68000000000000e+02  1.80000000000000e+02   2.80140032694068e+00
 
-  1.74000000000000e+02  0.00000000000000e+00   4.45022337122435e+00
-  1.74000000000000e+02  6.00000000000000e+00   4.45022337122435e+00
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-  1.74000000000000e+02  1.80000000000000e+01   4.40280428583993e+00
-  1.74000000000000e+02  2.40000000000000e+01   4.34484656336452e+00
-  1.74000000000000e+02  3.00000000000000e+01   4.26633445756741e+00
-  1.74000000000000e+02  3.60000000000000e+01   4.17017134771284e+00
-  1.74000000000000e+02  4.20000000000000e+01   4.06023532445733e+00
-  1.74000000000000e+02  4.80000000000000e+01   3.94116249828282e+00
-  1.74000000000000e+02  5.40000000000000e+01   3.81792084789586e+00
-  1.74000000000000e+02  6.00000000000000e+01   3.69527899934487e+00
-  1.74000000000000e+02  6.60000000000000e+01   3.57732658041076e+00
-  1.74000000000000e+02  7.20000000000000e+01   3.46716685928346e+00
-  1.74000000000000e+02  7.80000000000000e+01   3.36682026738343e+00
-  1.74000000000000e+02  8.40000000000000e+01   3.27730467171364e+00
-  1.74000000000000e+02  9.00000000000000e+01   3.19882248630270e+00
-  1.74000000000000e+02  9.60000000000000e+01   3.13098547987362e+00
-  1.74000000000000e+02  1.02000000000000e+02   3.07303028282821e+00
-  1.74000000000000e+02  1.08000000000000e+02   3.02399592853953e+00
-  1.74000000000000e+02  1.14000000000000e+02   2.98285377947420e+00
-  1.74000000000000e+02  1.20000000000000e+02   2.94859747478189e+00
-  1.74000000000000e+02  1.26000000000000e+02   2.92029565483227e+00
-  1.74000000000000e+02  1.32000000000000e+02   2.89712149003164e+00
-  1.74000000000000e+02  1.38000000000000e+02   2.87836379382787e+00
-  1.74000000000000e+02  1.44000000000000e+02   2.86342731292762e+00
-  1.74000000000000e+02  1.50000000000000e+02   2.85182773236240e+00
-  1.74000000000000e+02  1.56000000000000e+02   2.84318320800763e+00
-  1.74000000000000e+02  1.62000000000000e+02   2.83720690269912e+00
-  1.74000000000000e+02  1.68000000000000e+02   2.83369933620336e+00
-  1.74000000000000e+02  1.74000000000000e+02   2.83254317730055e+00
-  1.74000000000000e+02  1.80000000000000e+02   2.83254317730055e+00
+  1.74000000000000e+02  0.00000000000000e+00   4.16677789572066e+00
+  1.74000000000000e+02  6.00000000000000e+00   4.16677789572066e+00
+  1.74000000000000e+02  1.20000000000000e+01   4.15593592759190e+00
+  1.74000000000000e+02  1.80000000000000e+01   4.12376462688218e+00
+  1.74000000000000e+02  2.40000000000000e+01   4.07138864390810e+00
+  1.74000000000000e+02  3.00000000000000e+01   4.00083791393172e+00
+  1.74000000000000e+02  3.60000000000000e+01   3.91514980142499e+00
+  1.74000000000000e+02  4.20000000000000e+01   3.81829194846575e+00
+  1.74000000000000e+02  4.80000000000000e+01   3.71482194276371e+00
+  1.74000000000000e+02  5.40000000000000e+01   3.60934437447474e+00
+  1.74000000000000e+02  6.00000000000000e+01   3.50596456092805e+00
+  1.74000000000000e+02  6.60000000000000e+01   3.40791515162084e+00
+  1.74000000000000e+02  7.20000000000000e+01   3.31741670558393e+00
+  1.74000000000000e+02  7.80000000000000e+01   3.23573078455019e+00
+  1.74000000000000e+02  8.40000000000000e+01   3.16332597975964e+00
+  1.74000000000000e+02  9.00000000000000e+01   3.10008528300922e+00
+  1.74000000000000e+02  9.60000000000000e+01   3.04550186296039e+00
+  1.74000000000000e+02  1.02000000000000e+02   2.99884621019399e+00
+  1.74000000000000e+02  1.08000000000000e+02   2.95928946447872e+00
+  1.74000000000000e+02  1.14000000000000e+02   2.92598994873713e+00
+  1.74000000000000e+02  1.20000000000000e+02   2.89814758634563e+00
+  1.74000000000000e+02  1.26000000000000e+02   2.87503597669472e+00
+  1.74000000000000e+02  1.32000000000000e+02   2.85601713705398e+00
+  1.74000000000000e+02  1.38000000000000e+02   2.84054593146891e+00
+  1.74000000000000e+02  1.44000000000000e+02   2.82816812902079e+00
+  1.74000000000000e+02  1.50000000000000e+02   2.81851421375000e+00
+  1.74000000000000e+02  1.56000000000000e+02   2.81129361378861e+00
+  1.74000000000000e+02  1.62000000000000e+02   2.80628736961894e+00
+  1.74000000000000e+02  1.68000000000000e+02   2.80334343976144e+00
+  1.74000000000000e+02  1.74000000000000e+02   2.80237217189174e+00
+  1.74000000000000e+02  1.80000000000000e+02   2.80237217189174e+00
 
-  1.80000000000000e+02  0.00000000000000e+00   4.45022337122435e+00
-  1.80000000000000e+02  6.00000000000000e+00   4.45022337122435e+00
-  1.80000000000000e+02  1.20000000000000e+01   4.43828461616077e+00
-  1.80000000000000e+02  1.80000000000000e+01   4.40280428583993e+00
-  1.80000000000000e+02  2.40000000000000e+01   4.34484656336452e+00
-  1.80000000000000e+02  3.00000000000000e+01   4.26633445756741e+00
-  1.80000000000000e+02  3.60000000000000e+01   4.17017134771284e+00
-  1.80000000000000e+02  4.20000000000000e+01   4.06023532445733e+00
-  1.80000000000000e+02  4.80000000000000e+01   3.94116249828282e+00
-  1.80000000000000e+02  5.40000000000000e+01   3.81792084789586e+00
-  1.80000000000000e+02  6.00000000000000e+01   3.69527899934487e+00
-  1.80000000000000e+02  6.60000000000000e+01   3.57732658041076e+00
-  1.80000000000000e+02  7.20000000000000e+01   3.46716685928346e+00
-  1.80000000000000e+02  7.80000000000000e+01   3.36682026738343e+00
-  1.80000000000000e+02  8.40000000000000e+01   3.27730467171364e+00
-  1.80000000000000e+02  9.00000000000000e+01   3.19882248630270e+00
-  1.80000000000000e+02  9.60000000000000e+01   3.13098547987362e+00
-  1.80000000000000e+02  1.02000000000000e+02   3.07303028282821e+00
-  1.80000000000000e+02  1.08000000000000e+02   3.02399592853953e+00
-  1.80000000000000e+02  1.14000000000000e+02   2.98285377947420e+00
-  1.80000000000000e+02  1.20000000000000e+02   2.94859747478189e+00
-  1.80000000000000e+02  1.26000000000000e+02   2.92029565483227e+00
-  1.80000000000000e+02  1.32000000000000e+02   2.89712149003164e+00
-  1.80000000000000e+02  1.38000000000000e+02   2.87836379382787e+00
-  1.80000000000000e+02  1.44000000000000e+02   2.86342731292762e+00
-  1.80000000000000e+02  1.50000000000000e+02   2.85182773236240e+00
-  1.80000000000000e+02  1.56000000000000e+02   2.84318320800763e+00
-  1.80000000000000e+02  1.62000000000000e+02   2.83720690269912e+00
-  1.80000000000000e+02  1.68000000000000e+02   2.83369933620336e+00
-  1.80000000000000e+02  1.74000000000000e+02   2.83254317730055e+00
-  1.80000000000000e+02  1.80000000000000e+02   2.83254317730055e+00
+  1.80000000000000e+02  0.00000000000000e+00   4.16677789572066e+00
+  1.80000000000000e+02  6.00000000000000e+00   4.16677789572066e+00
+  1.80000000000000e+02  1.20000000000000e+01   4.15593592759190e+00
+  1.80000000000000e+02  1.80000000000000e+01   4.12376462688218e+00
+  1.80000000000000e+02  2.40000000000000e+01   4.07138864390810e+00
+  1.80000000000000e+02  3.00000000000000e+01   4.00083791393172e+00
+  1.80000000000000e+02  3.60000000000000e+01   3.91514980142499e+00
+  1.80000000000000e+02  4.20000000000000e+01   3.81829194846575e+00
+  1.80000000000000e+02  4.80000000000000e+01   3.71482194276371e+00
+  1.80000000000000e+02  5.40000000000000e+01   3.60934437447474e+00
+  1.80000000000000e+02  6.00000000000000e+01   3.50596456092805e+00
+  1.80000000000000e+02  6.60000000000000e+01   3.40791515162084e+00
+  1.80000000000000e+02  7.20000000000000e+01   3.31741670558393e+00
+  1.80000000000000e+02  7.80000000000000e+01   3.23573078455019e+00
+  1.80000000000000e+02  8.40000000000000e+01   3.16332597975964e+00
+  1.80000000000000e+02  9.00000000000000e+01   3.10008528300922e+00
+  1.80000000000000e+02  9.60000000000000e+01   3.04550186296039e+00
+  1.80000000000000e+02  1.02000000000000e+02   2.99884621019399e+00
+  1.80000000000000e+02  1.08000000000000e+02   2.95928946447872e+00
+  1.80000000000000e+02  1.14000000000000e+02   2.92598994873713e+00
+  1.80000000000000e+02  1.20000000000000e+02   2.89814758634563e+00
+  1.80000000000000e+02  1.26000000000000e+02   2.87503597669472e+00
+  1.80000000000000e+02  1.32000000000000e+02   2.85601713705398e+00
+  1.80000000000000e+02  1.38000000000000e+02   2.84054593146891e+00
+  1.80000000000000e+02  1.44000000000000e+02   2.82816812902079e+00
+  1.80000000000000e+02  1.50000000000000e+02   2.81851421375000e+00
+  1.80000000000000e+02  1.56000000000000e+02   2.81129361378861e+00
+  1.80000000000000e+02  1.62000000000000e+02   2.80628736961894e+00
+  1.80000000000000e+02  1.68000000000000e+02   2.80334343976144e+00
+  1.80000000000000e+02  1.74000000000000e+02   2.80237217189174e+00
+  1.80000000000000e+02  1.80000000000000e+02   2.80237217189174e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
index d83a0ae90..a232ed539 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
@@ -246,6 +246,8 @@ colvars:   # historyFreq = 5
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
+colvars:   # KernelReductionSpeed = 1 [default]
+colvars:   # VarianceBasedKernelSize = off [default]
 colvars:   # smoothing = 2
 colvars:   Kernel version of abf is in use
 colvars:   # CZARestimator = on [default]
@@ -311,10 +313,17 @@ colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars:   Initializing extended coordinate to colvar value.
+colvars:   cutoff : 7
+colvars:   cutoff : 6
+colvars:   cutoff : 6
+colvars:   cutoff : 5
+colvars:   cutoff : 4
 colvars:   Integrated in 114 steps, error: 8.41912e-07
 colvars:   Integrated in 99 steps, error: 9.70968e-07
 colvars:   Integrated in 1 steps, error: 5.50133e-07
 colvars:   Integrated in 1 steps, error: 7.42262e-07
+colvars:   cutoff : 3
+colvars:   cutoff : 1
 colvars:   Integrated in 105 steps, error: 8.44313e-07
 colvars:   Integrated in 99 steps, error: 8.40713e-07
 colvars:   Integrated in 1 steps, error: 5.56156e-07

From e307e171cb60debb763ff6629964935e685e2fbe Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 12 Feb 2026 14:23:55 +0100
Subject: [PATCH 141/160] add doc

---
 doc/colvars-refman-main.tex | 21 +++++++++++++++++++++
 1 file changed, 21 insertions(+)

diff --git a/doc/colvars-refman-main.tex b/doc/colvars-refman-main.tex
index 5c7658409..cf50092b1 100644
--- a/doc/colvars-refman-main.tex
+++ b/doc/colvars-refman-main.tex
@@ -5862,6 +5862,27 @@
   }
 \end{itemize}
 
+\cvsubsubsec{Kernel grid ABF}
+ABF stores energy gradient sums and counts on two separate grids in order to estimate the free energy gradient. If the
+grids are big, whether for accuracy or because of the dimensionality curse filling them will be long. In order to reduce
+this time we use kernel grid to leverage the free energy function regularity. At each time step $t$ : the system is in
+the state $(x(t), \xi(t), \nabla U(x(t))$, with $x(t)$ the atomic coordinate, $\xi(t)$ the value of the collective
+variables, $\nabla U(x(t))$ the value of the energy of the system. With kernel grid, instead of updating only the cell of
+each grid corresponding to $\xi(t)$ we'll also update the surrounding cells with a weight based on their distance (kernel)
+to $\xi(t)$. Now in order to estimate the free energy gradient at a bin, the bin averaging will actually corresponds to a
+weighted average of the energy gradients of nearby datapoints seen during simulation.
+
+The weights are calculated using a kernel of the form
+\begin{equation}
+  K(\tilde{\xi}, \tilde{\xi_{cell}}) = \frac{1}{Z}e^{\frac{||\tilde{\xi} - \tilde{\xi_{cell}}||^2}{\sigma}}
+\end{equation}
+Where \tilde{\xi} is the coordinate of the collective variable in the grid. i.e.
+\begin{equation}
+  \tilde{\xi^i} = \frac{\xi^i - boundary_{lower}^i}{boundary_{upper}^i - boundary_{lower}^i}
+\end{equation}
+In order to activate kernel grid \refkey{smoothing}{abf|smoothing} must be set to a number > 0. This set the value of
+the kernel's bandwith $\sigma$.
+
 \cvsubsubsec{Multiple-walker ABF}{sec:colvarbias_abf_shared}
 \label{sec:mw-ABF}
 

From e861891c9cc4bc7f1a39316baf4082c5e06efc1f Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 12 Feb 2026 15:52:34 +0100
Subject: [PATCH 142/160] fix typo

---
 doc/colvars-refman-main.tex | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/doc/colvars-refman-main.tex b/doc/colvars-refman-main.tex
index cf50092b1..d789b2cb7 100644
--- a/doc/colvars-refman-main.tex
+++ b/doc/colvars-refman-main.tex
@@ -5880,8 +5880,8 @@
 \begin{equation}
   \tilde{\xi^i} = \frac{\xi^i - boundary_{lower}^i}{boundary_{upper}^i - boundary_{lower}^i}
 \end{equation}
-In order to activate kernel grid \refkey{smoothing}{abf|smoothing} must be set to a number > 0. This set the value of
-the kernel's bandwith $\sigma$.
+In order to activate kernel grid \refkey{smoothing}{abf|smoothing} to set the value of
+the kernel's bandwith $\sigma$ to a value, if the value is > 0 kernel grid is in use.
 
 \cvsubsubsec{Multiple-walker ABF}{sec:colvarbias_abf_shared}
 \label{sec:mw-ABF}

From 3a87712308bafe7a3823afc36abe7a6cfce419aa Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 24 Feb 2026 11:28:46 +0100
Subject: [PATCH 143/160] implement kernel smoothing depending on each
 dimension variance

---
 src/colvarbias_abf.cpp | 35 ++++++++++---------
 src/colvarbias_abf.h   |  1 +
 src/colvargrid.h       | 78 ++++++++++++++++++++++--------------------
 3 files changed, 59 insertions(+), 55 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index ff82c7ef6..164dcec86 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -185,14 +185,17 @@ int colvarbias_abf::init(std::string const &conf)
     key_lookup(conf, "grid", &grid_conf);
     get_keyval(conf, "KernelReductionSpeed", kernel_reduction_speed, 1.);
     get_keyval(conf, "VarianceBasedKernelSize", variance_based_kernel_size, false);
+    get_keyval(conf, "VarianceDirectional", is_directional_variance, false);
     if (get_keyval(conf, "smoothing", smoothing) && smoothing > 0.0) {
       // Doing smoothed ABF
-      cvm::log("Kernel version of abf is in use");
       weights.reset(new colvar_grid_scalar(colvars, grid_conf));
       gradients.reset(new colvar_grid_gradient(colvars, weights));
       weights->has_parent_data = true;
       if (variance_based_kernel_size) {
-        variances = std::vector<cvm::real>(gradients->data.size(),0);
+        if (is_directional_variance)
+          variances = std::vector<cvm::real>(gradients->data.size(),0);
+        else
+          variances = std::vector<cvm::real>(weights->data.size(),0);
         step = 0;
         s_m = std::vector<cvm::real>(gradients->nd,0);
         S_m= std::vector<cvm::real>(gradients->nd,0); ;
@@ -200,7 +203,6 @@ int colvarbias_abf::init(std::string const &conf)
     } else {
       smoothing = 0;
       // Doing standard discretized ABF
-      cvm::log("Standard ABF is in use");
       samples.reset(new colvar_grid_count(colvars, grid_conf));
       gradients.reset(new colvar_grid_gradient(colvars, samples)); // Also use samples as template for sizes
       samples->has_parent_data = true;
@@ -245,8 +247,7 @@ int colvarbias_abf::init(std::string const &conf)
         z_S_m= std::vector<cvm::real>(gradients->nd,0);
         z_step =0;
       }
-    }
-    else {
+    } else {
       z_samples.reset(new colvar_grid_count(colvars, samples));
       z_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
       z_samples->request_actual_value();
@@ -256,8 +257,7 @@ int colvarbias_abf::init(std::string const &conf)
     if (smoothing) {
       std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
       czar_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
-    }
-    else {
+    } else {
       std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
       czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
     }
@@ -295,8 +295,7 @@ int colvarbias_abf::init(std::string const &conf)
       global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_weights));
       global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
-    }
-    else {
+    } else {
       global_z_samples.reset(new colvar_grid_count(colvars, samples));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
       global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
@@ -402,7 +401,7 @@ int colvarbias_abf::update()
     }
     else {
       bin[i] = weights->current_bin_scalar(i);
-      position[i] = ((weights->use_actual_value[i] ? weights->cv[i] -> actual_value().real_value : weights->cv[i]->value().real_value) - weights->lower_boundaries[i].real_value)/(weights->widths[i]);
+      position[i] = ((weights->use_actual_value[i] ? weights->cv[i] -> actual_value() : weights->cv[i]->value()).real_value - weights->lower_boundaries[i].real_value)/(weights->widths[i]);
     }
     if (colvars[i]->is_enabled(f_cv_total_force_current_step)) {
       force_bin[i] = bin[i];
@@ -433,6 +432,7 @@ int colvarbias_abf::update()
       // but not doing so would make the code more complex
       bool is_ok = (samples ? samples->index_ok(force_bin) : false) ||
              (weights ? weights->index_ok(force_bin) : false);
+      // Be careful if this test is removed acc_force for smoothed abf might not work !!
       if (is_ok) {
         // Only if requested and within bounds of the grid...
         // get total force and subtract previous ABF force if necessary
@@ -456,6 +456,7 @@ int colvarbias_abf::update()
         }
         bool is_ok = (z_samples ? z_samples->index_ok(z_bin) : false) ||
              (z_weights ? z_weights->index_ok(z_bin) : false);
+        // Be careful if this test is removed acc_force for smoothed abf might not work !!
         if (is_ok) {
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
@@ -967,10 +968,10 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     czar_pmf_out = global_czar_pmf.get();
   }
   if (smoothing && weights_out != nullptr)
-    write_grid_to_file<colvar_grid_scalar>(weights_out, prefix + ".count", close);
+    write_grid_to_file<colvar_grid_scalar>(weights_out, prefix + ".count", close, write_dx);
   else if (!smoothing && samples_out != nullptr)
-    write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close);
-  write_grid_to_file<colvar_grid_gradient>(gradients_out, prefix + ".grad", close);
+    write_grid_to_file<colvar_grid_count>(samples_out, prefix + ".count", close, write_dx);
+  write_grid_to_file<colvar_grid_gradient>(gradients_out, prefix + ".grad", close, write_dx);
 
   if (b_integrate) {
     // Do numerical integration (to high precision) and output a PMF
@@ -984,11 +985,11 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
   if (b_CZAR_estimator) {
     // Write eABF CZAR-related quantities
     if (smoothing && z_weights_out != nullptr)
-      write_grid_to_file<colvar_grid_scalar>(z_weights_out, prefix + ".zcount", close);
+      write_grid_to_file<colvar_grid_scalar>(z_weights_out, prefix + ".zcount", close, write_dx);
     else if (smoothing && z_samples_out != nullptr)
-      write_grid_to_file<colvar_grid_count>(z_samples_out, prefix + ".zcount", close);
+      write_grid_to_file<colvar_grid_count>(z_samples_out, prefix + ".zcount", close, write_dx);
     if (b_czar_window_file) {
-      write_grid_to_file<colvar_grid_gradient>(z_gradients_out, prefix + ".zgrad", close);
+      write_grid_to_file<colvar_grid_gradient>(z_gradients_out, prefix + ".zgrad", close, write_dx);
     }
     // Update the CZAR estimator of gradients, except at step 0
     // in which case we preserve any existing data (e.g. read via inputPrefix, used to join strata in stratified eABF)
@@ -1013,7 +1014,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
         }
       }
     }
-    write_grid_to_file<colvar_grid_gradient>(czar_gradients_out, prefix + ".czar.grad", close);
+    write_grid_to_file<colvar_grid_gradient>(czar_gradients_out, prefix + ".czar.grad", close, write_dx);
 
     if (b_integrate) {
       // Do numerical integration (to high precision) and output a PMF
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 169ff3aa7..12c2c645b 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -110,6 +110,7 @@ class colvarbias_abf : public colvarbias {
   /// n-dim grid of sampling weights for smoothed ABF
   std::shared_ptr<colvar_grid_scalar>    weights;
   bool variance_based_kernel_size;
+  bool is_directional_variance;
   std::vector<cvm::real>   variances;
   std::vector<cvm::real>    z_variances;
   // current running variance
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 9fb7b1a4d..7c16e8537 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1469,7 +1469,6 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
   /// Parameters for smoothing data with low sampling
   cvm::real full_samples;
   cvm::real min_samples;
-  // TODO: maybe make those class members
   cvm::real const cutoff_factor = 3.72;
 
   /// Write the current grid parameters to a string
@@ -1619,7 +1618,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     std::vector<cvm::real> bandwidth(nd,0);
     std::vector<cvm::real> initial_bandwidth(nd,smoothing);
     std::vector<cvm::real> inv_squared_smooth(nd);
-    if (variances){
+    if (!variances->empty()){
       cvm::real weight = weights->value(bin_value);
       if (weight < min_samples) {
         cvm::real min_displacement = MAXFLOAT;
@@ -1628,73 +1627,78 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
             cvm::real temp =(cv_value[i] - (*s_m)[i]);
             (*s_m)[i] = (*s_m)[i] + temp / 10.;
             (*S_m)[i] = (*S_m)[i] + temp*(cv_value[i] - (*s_m)[i]);
+            if ((*variances).size() == data.size())
+              if ((*S_m)[i] < min_displacement) {
+                min_displacement = (*S_m)[i];
+              }
           }
         }
         // wait until variance estimation starts to get a bit good
         if (*step >= 20) {
           for (int i =0; i < nd; i++) {
-            (*variances)[address(bin_value) + i] = (*S_m)[i] / *step; // TODO: maybe make an average of the variance --> means we need another grid
-            initial_bandwidth[i] = std::min(cvm::sqrt((*variances)[address(bin_value) + i] * cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) ), smoothing);
+            if ((*variances).size() == data.size()) {
+              //TODO: rename variances into kernel_bandwidths or find a way to calculate variance properly
+              (*variances)[address(bin_value) + i] = (*S_m)[i] / *step; // TODO: maybe make an average of the variance --> means we need another grid
+              initial_bandwidth[i] = std::min(cvm::sqrt((*variances)[address(bin_value) + i] * cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) ), smoothing);
+            }
+            else if ((*variances).size() == data.size()/nd){
+              size_t address_variance = address(bin_value) / nd;
+              (*variances)[address_variance] = min_displacement / *step; // TODO: maybe make an average of the variance --> means we need another grid
+              initial_bandwidth[i] = std::min(cvm::sqrt((*variances)[address_variance] * cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) ), smoothing);
+            }
           }
-          // cvm::log("variance squared:" + cvm::to_str(variances->data[variances->address(bin_value)]));
-          // cvm::log("initial_bandwidth : " + cvm::to_str(cvm::sqrt(variances->data[variances->address(bin_value)] *cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) )));
+          // cvm::log("variance based bandwidth = " + cvm::to_str(initial_bandwidth));
         }
       }
         (*step)++;
-        //TODO: rename variances into kernel_bandwidths or find a way to calculate variance properly
-      }
-      // logs
-      // if (weight > min_samples / kernel_reduction_speed * 0.5) {
-      //   initial_bandwidth = std::min(cvm::sqrt(variances->data[variances->address(bin_value)] )*
-      //     cvm::pow(0.25, 1./(static_cast<cvm::real>(nd + 4))) / cvm::sqrt(300.), smoothing);
-      //   cvm::log("initial_bandwidth : " + cvm::to_str(cvm::sqrt(variances->data[variances->address(bin_value)] / (weight * 300) )*
-      //     cvm::pow(0.25, 1./(static_cast<cvm::real>(nd + 4))) / cvm::sqrt(300.)));
-      // }
-
-    std::vector<int> cutoff(nd);
+    }
+    std::vector<cvm::real> cutoff(nd);
     for (size_t i = 0; i < nd; i++) {
       bandwidth[i] = initial_bandwidth[i] * (1 -
-      (std::max(0., weights->value(bin_value)) / (full_samples)) * kernel_reduction_speed);
+      (weights->value(bin_value) / (full_samples)) * kernel_reduction_speed);
       inv_squared_smooth[i] = 1.0 / (std::max(bandwidth[i] * bandwidth[i], 1e-5));
-      cutoff[i] = static_cast<int>(cvm::floor(cutoff_factor * bandwidth[i]));
-      if (cutoff[i] <= 0) {
-        acc_force(bin_value, force);
-        return;
-      }
+      cutoff[i] = cutoff_factor * bandwidth[i];
     }
 
     // cvm::log("cutoff : " + cvm::to_str(cutoff));
+    // cvm::log("original smoothing cutoff : " + cvm::to_str(cutoff_factor * smoothing));
 
     //TODO : make those class members and init them to max size i.e. nd, ceil(cutoff_factor * smoothing)
     std::vector<std::vector<cvm::real>> w_1d(nd);
     std::vector<std::vector<int>> idx_1d(nd);
     cvm::real total_sum = 1.0;
-
     for (size_t i = 0; i < nd; i++) {
+      cvm::real dim_sum = 0.0;
+      if (cutoff[i] <= 0.5) {
+        dim_sum += 1;
+        w_1d[i].resize(1);
+        w_1d[i][0] = 1;
+        idx_1d[i].push_back(bin_value[i]);
+      }
+      else {
       // can be negative or > nx[i] to allow for distance calculation
-      int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff[i]));
-      int i_max = static_cast<int>(std::ceil(cv_value[i] + cutoff[i]));
-
-      if (!periodic[i]) {
+        int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff[i]));
+        int i_max = static_cast<int>(std::ceil(cv_value[i] + cutoff[i]));
+        if (!periodic[i]) {
           if (i_min < 0) i_min = 0;
           if (i_max >= nx[i]) i_max = nx[i] - 1;
       }
       w_1d[i].resize(i_max - i_min + 1);
-      cvm::real dim_sum = 0.0;
       int counter = 0;
       for (int ix = i_min; ix <= i_max; ix++) {
         // Calculate 1D Gaussian component
         cvm::real diff = (static_cast<cvm::real>(ix) + 0.5) - cv_value[i];
         cvm::real weight = cvm::exp(-diff * diff * inv_squared_smooth[i]);
 
-        w_1d[i][counter++] = weight;
-        dim_sum += weight;
+          w_1d[i][counter++] = weight;
+          dim_sum += weight;
 
-        if (periodic[i]) {
-          // Safe modulo for negative numbers
-          idx_1d[i].push_back((ix % nx[i] + nx[i]) % nx[i]);
-        } else {
-          idx_1d[i].push_back(ix);
+          if (periodic[i]) {
+            // Safe modulo for negative numbers
+            idx_1d[i].push_back((ix % nx[i] + nx[i]) % nx[i]);
+          } else {
+            idx_1d[i].push_back(ix);
+          }
         }
       }
       // The N-D sum is the product of the 1D sums
@@ -1713,9 +1717,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         combined_weight *= w_1d[i][local_pos];
         wrapped_ix[i] = idx_1d[i][local_pos];
       }
-
       acc_force(wrapped_ix, force, combined_weight);
-
       // iterates through the kernel support
       for (int i = nd - 1; i >= 0; i--) {
         // TODO: change a create a vector with the sizes

From 96708f57a7c2e4f0ba7b4f80f79cf3ecb738fcfc Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 24 Feb 2026 15:29:54 +0100
Subject: [PATCH 144/160] change int to size_t

---
 src/colvargrid.h | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 7c16e8537..3a2dd856c 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1623,7 +1623,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       if (weight < min_samples) {
         cvm::real min_displacement = MAXFLOAT;
         if (*step >= 2) {
-          for (int i =0; i < nd; i++) {
+          for (size_t i =0; i < nd; i++) {
             cvm::real temp =(cv_value[i] - (*s_m)[i]);
             (*s_m)[i] = (*s_m)[i] + temp / 10.;
             (*S_m)[i] = (*S_m)[i] + temp*(cv_value[i] - (*s_m)[i]);
@@ -1635,7 +1635,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         }
         // wait until variance estimation starts to get a bit good
         if (*step >= 20) {
-          for (int i =0; i < nd; i++) {
+          for (size_t i =0; i < nd; i++) {
             if ((*variances).size() == data.size()) {
               //TODO: rename variances into kernel_bandwidths or find a way to calculate variance properly
               (*variances)[address(bin_value) + i] = (*S_m)[i] / *step; // TODO: maybe make an average of the variance --> means we need another grid

From d8f8f076be3583cda3b66cfc257daceaaa7dffae Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Tue, 24 Feb 2026 15:39:18 +0100
Subject: [PATCH 145/160] delete unused logs and fix rebasing issue

---
 src/colvargrid_integrate.h | 2 ++
 src/colvarmodule.cpp       | 3 ---
 2 files changed, 2 insertions(+), 3 deletions(-)

diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index e52896dcb..39926228c 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -109,6 +109,8 @@ class colvargrid_integrate : public colvar_grid_scalar {
   /// sets itself to number of available OpenMP threads
   size_t m_num_threads = 1;
 
+  bool is_calculations_prepared = false;
+
   // Get G at a specific point where G is the gradient F if there is enough observation else it's F
   // multiplied by a coefficient < 1
   void get_regularized_grad(std::vector<cvm::real> &F, std::vector<int> &ix);
diff --git a/src/colvarmodule.cpp b/src/colvarmodule.cpp
index 064a6722b..274ee2dc0 100644
--- a/src/colvarmodule.cpp
+++ b/src/colvarmodule.cpp
@@ -1276,10 +1276,7 @@ int colvarmodule::write_restart_file(std::string const &out_name)
   std::ostream &restart_out_os = proxy->output_stream(out_name, "state file");
   if (!restart_out_os) return COLVARS_FILE_ERROR;
   if (binary_restart) {
-    cvm::log("so binary restart");
     cvm::memory_stream mem_os;
-    cvm::log("mem_os ??");
-
     if (!write_state(mem_os)) {
       return cvm::error("Error: in writing binary state information to file.\n", COLVARS_ERROR);
     }

From 7597284696293d4afa108f8ff6c897ba07770556 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 26 Feb 2026 11:34:16 +0100
Subject: [PATCH 146/160] reformat code

---
 src/colvarbias.cpp     |  1 -
 src/colvarbias_abf.cpp |  2 --
 src/colvarbias_alb.h   |  4 ++--
 src/colvargrid.h       | 10 ----------
 src/colvarmodule.cpp   |  2 ++
 5 files changed, 4 insertions(+), 15 deletions(-)

diff --git a/src/colvarbias.cpp b/src/colvarbias.cpp
index 1f04551e5..c5a29c1b5 100644
--- a/src/colvarbias.cpp
+++ b/src/colvarbias.cpp
@@ -18,7 +18,6 @@
 #include "colvars_memstream.h"
 
 
-
 colvarbias::colvarbias(char const *key)
 {
   time_step_factor = cvm::proxy->time_step_factor();
diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 164dcec86..a2455288f 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -708,7 +708,6 @@ int colvarbias_abf::replica_share() {
         last_samples->raw_data_in((size_t*)(&msg_data[samp_start]));
         samples->add_grid(*last_samples);
       }
-
     }
 
     // Now we must send the combined gradient to the other replicas.
@@ -785,7 +784,6 @@ int colvarbias_abf::replica_share_CZAR() {
   cvm::log("shared eABF: Gathering CZAR gradient and samples from replicas at step "+cvm::to_str(cvm::step_absolute()) );
 
   // Count of data items.
-  // TODO: here with b_smoothed ?
   size_t samples_n;
   if (smoothing)
     samples_n = z_weights->raw_data_num();
diff --git a/src/colvarbias_alb.h b/src/colvarbias_alb.h
index 6fff0237d..4d16a4e7e 100644
--- a/src/colvarbias_alb.h
+++ b/src/colvarbias_alb.h
@@ -59,10 +59,10 @@ class colvarbias_alb : public colvarbias {
   /// \brief how quickly to change the coupling constant
   std::vector<cvm::real> coupling_rate;
 
-  /// \brief if we're equilibrating our estimates or collecting data
+  // \brief if we're equilibrating our estimates or collecting data
   bool b_equilibration;
 
-  /// \brief If the coupling range should be increased
+  // \brief If the coupling range should be increased
   bool b_hard_coupling_range;
 
 
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 3a2dd856c..b2804fa70 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -10,7 +10,6 @@
 #ifndef COLVARGRID_H
 #define COLVARGRID_H
 
-#include <algorithm>
 #include <iosfwd>
 #include <memory>
 
@@ -1565,15 +1564,6 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     }
   }
 
-  inline cvm::real adapt_kernel(int adaptation, cvm::real smoothing, std::vector<int> const &bin_value)
-  {
-    switch (adaptation) {
-      case 0:
-        return smoothing * (1 - (std::max(0., weights->value(bin_value) - min_samples) / (full_samples - min_samples))*10);
-      default:
-        return 0;
-    }
-  }
 
   /// \brief Accumulate the value
   inline void acc_value(std::vector<int> const &ix, std::vector<colvarvalue> const &values) {
diff --git a/src/colvarmodule.cpp b/src/colvarmodule.cpp
index 274ee2dc0..a7e3111eb 100644
--- a/src/colvarmodule.cpp
+++ b/src/colvarmodule.cpp
@@ -1275,6 +1275,7 @@ int colvarmodule::write_restart_file(std::string const &out_name)
   cvm::log("Saving collective variables state to \""+out_name+"\".\n");
   std::ostream &restart_out_os = proxy->output_stream(out_name, "state file");
   if (!restart_out_os) return COLVARS_FILE_ERROR;
+
   if (binary_restart) {
     cvm::memory_stream mem_os;
     if (!write_state(mem_os)) {
@@ -1289,6 +1290,7 @@ int colvarmodule::write_restart_file(std::string const &out_name)
       return cvm::error("Error: in writing restart file.\n", COLVARS_FILE_ERROR);
     }
   }
+
   proxy->close_output_stream(out_name);
 
   // Take the opportunity to flush colvars.traj

From 025b35a1070e401cda66742bbb237ace28c8c3de Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 30 Mar 2026 17:21:52 +0200
Subject: [PATCH 147/160] correct kernel grid implementation so the
 czar_gradients are associated to the z_weights

---
 src/colvarbias_abf.cpp | 30 +++++++++++++++---------------
 src/colvargrid.h       |  7 ++++---
 2 files changed, 19 insertions(+), 18 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index a2455288f..c95607096 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -255,10 +255,8 @@ int colvarbias_abf::init(std::string const &conf)
 
     z_gradients->request_actual_value();
     if (smoothing) {
-      std::shared_ptr<colvar_grid_scalar> nullpointer = nullptr;
       czar_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
     } else {
-      std::shared_ptr<colvar_grid_count> nullpointer = nullptr;
       czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
     }
   }
@@ -294,11 +292,11 @@ int colvarbias_abf::init(std::string const &conf)
     if (smoothing) {
       global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_weights));
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_weights));
     } else {
       global_z_samples.reset(new colvar_grid_count(colvars, samples));
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
-      global_czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
+      global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
     }
     global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
   } else {
@@ -806,12 +804,13 @@ int colvarbias_abf::replica_share_CZAR() {
       if (smoothing) {
         global_z_weights.reset(new colvar_grid_scalar(colvars, weights));
         global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_weights);
-        global_czar_gradients.reset(new colvar_grid_gradient(colvars, weights));
-      }
-      else {
-        global_czar_gradients.reset(new colvar_grid_gradient(colvars, samples));
+        global_czar_gradients.reset(new colvar_grid_gradient(colvars,global_z_weights));
+        //TODO: ask Jérôme if this is the right way, also show that czar_gradients have a weight if needed that is
+        // updated later on
+      } else {
         global_z_samples.reset(new colvar_grid_count(colvars, samples));
         global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_samples);
+        global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
       }
       global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
     }
@@ -984,7 +983,7 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
     // Write eABF CZAR-related quantities
     if (smoothing && z_weights_out != nullptr)
       write_grid_to_file<colvar_grid_scalar>(z_weights_out, prefix + ".zcount", close, write_dx);
-    else if (smoothing && z_samples_out != nullptr)
+    else
       write_grid_to_file<colvar_grid_count>(z_samples_out, prefix + ".zcount", close, write_dx);
     if (b_czar_window_file) {
       write_grid_to_file<colvar_grid_gradient>(z_gradients_out, prefix + ".zgrad", close, write_dx);
@@ -995,19 +994,20 @@ void colvarbias_abf::write_gradients_samples(const std::string &prefix, bool clo
       for (std::vector<int> iz_bin = czar_gradients_out->new_index();
             czar_gradients_out->index_ok(iz_bin); czar_gradients_out->incr(iz_bin)) {
         if (smoothing && z_weights_out != nullptr) {
+          // TODO: ask Jérôme about this update
           cvm::real weight = z_weights_out->value_output(iz_bin);
-          czar_gradients_out->weights->set_value(iz_bin, weight);
-
           for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) {
-            czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n)
-            - proxy->target_temperature() * proxy->boltzmann() * z_weights_out->log_gradient_finite_diff(iz_bin, n) * weight, n);
+            czar_gradients_out->set_value(iz_bin,(z_gradients_out->value_output(iz_bin, n)
+            - proxy->target_temperature() * proxy->boltzmann() * z_weights_out->log_gradient_finite_diff(iz_bin, n)) *
+            weight, n);
           }
         }
         else {
           unsigned long count = z_samples_out->value_output(iz_bin);
           for (size_t n = 0; n < czar_gradients_out->multiplicity(); n++) {
-            czar_gradients_out->set_value(iz_bin, z_gradients_out->value_output(iz_bin, n)
-              - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n)* static_cast<cvm::real>(count), n);
+            czar_gradients_out->set_value(iz_bin, (z_gradients_out->value_output(iz_bin, n)
+              - proxy->target_temperature() * proxy->boltzmann() * z_samples_out->log_gradient_finite_diff(iz_bin, n)) *
+              static_cast<cvm::real>(count), n);
           }
         }
       }
diff --git a/src/colvargrid.h b/src/colvargrid.h
index b2804fa70..77bc69f06 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1644,8 +1644,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     }
     std::vector<cvm::real> cutoff(nd);
     for (size_t i = 0; i < nd; i++) {
-      bandwidth[i] = initial_bandwidth[i] * (1 -
-      (weights->value(bin_value) / (full_samples)) * kernel_reduction_speed);
+      bandwidth[i] = initial_bandwidth[i]
+      * (1 -(weights->value(bin_value) / (full_samples)) * kernel_reduction_speed);
       inv_squared_smooth[i] = 1.0 / (std::max(bandwidth[i] * bandwidth[i], 1e-5));
       cutoff[i] = cutoff_factor * bandwidth[i];
     }
@@ -1707,7 +1707,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         combined_weight *= w_1d[i][local_pos];
         wrapped_ix[i] = idx_1d[i][local_pos];
       }
-      acc_force(wrapped_ix, force, combined_weight);
+      if (weights -> value(wrapped_ix) < full_samples)
+        acc_force(wrapped_ix, force, combined_weight);
       // iterates through the kernel support
       for (int i = nd - 1; i >= 0; i--) {
         // TODO: change a create a vector with the sizes

From e4bf7eb3de5b83c8fb0f4c1c18dbf1562c4421e5 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 30 Mar 2026 17:22:04 +0200
Subject: [PATCH 148/160] make poisson_integrator.cpp more precise

---
 colvartools/poisson_integrator.cpp | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 315c2607a..203b45ae2 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -13,7 +13,7 @@ int main(int argc, char *argv[])
     bool debug = false;
     int itmax = 1000;
     cvm::real err;
-    cvm::real tol = 2e-3;
+    cvm::real tol = 1e-3;
 
     std::string gradfile;
     std::string countfile;

From 08e93461f37bc4bc77ce440df74c56fcfe38649d Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 9 Apr 2026 21:21:36 +0200
Subject: [PATCH 149/160] [WIP] enable reading of DX file

---
 src/colvargrid.h     |   2 +
 src/colvargrid_def.h | 240 +++++++++++++++++++++++++++++++++++--------
 2 files changed, 201 insertions(+), 41 deletions(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index 77bc69f06..c1890be6a 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -982,6 +982,8 @@ template <class T> class colvar_grid : public colvar_grid_params, public colvarp
   /// Read a grid written by write_multicol(), incrementing if add is true
   std::istream & read_multicol(std::istream &is, bool add = false);
 
+  std::istream & read_opendx(std::istream &is, bool add = false );
+
   /// Read a grid written by write_multicol(), incrementing if add is true
   int read_multicol(std::string const &filename,
                     std::string description = "grid file",
diff --git a/src/colvargrid_def.h b/src/colvargrid_def.h
index 45c45de22..c2d2970c8 100644
--- a/src/colvargrid_def.h
+++ b/src/colvargrid_def.h
@@ -25,57 +25,63 @@
 template <class T>
 colvar_grid<T>::colvar_grid(std::string const &filename, size_t mult_i)
 {
-std::istream &is = cvm::main()->proxy->input_stream(filename, "multicol grid file");
-if (!is) {
-  return;
-}
-
-// Data in the header: nColvars, then for each
-// xiMin, dXi, nPoints, periodic flag
+  std::istream &is = cvm::main()->proxy->input_stream(filename, "multicol grid file");
+  if (!is) {
+    return;
+  }
 
-std::string  hash;
-size_t i;
+  std::string suffix = ".dx";
+  if (filename.compare(filename.length() - suffix.length(),
+                              suffix.length(),
+                              suffix) == 0) {
+    this->mult = mult_i;
+    this->read_opendx(is);
+  }
+  else {
+    std::string  hash;
+    size_t i;
 
-if ( !(is >> hash) || (hash != "#") ) {
-  cvm::error("Error reading grid at position "+
-              cvm::to_str(static_cast<size_t>(is.tellg()))+
-              " in stream(read \"" + hash + "\")\n");
-  return;
-}
+    if ( !(is >> hash) || (hash != "#") ) {
+      cvm::error("Error reading grid at position "+
+                  cvm::to_str(static_cast<size_t>(is.tellg()))+
+                  " in stream(read \"" + hash + "\")\n");
+      return;
+    }
 
-is >> nd;
-mult = (mult_i == 0) ? nd : mult_i;
+    is >> nd;
+    mult = (mult_i == 0) ? nd : mult_i;
 
-std::vector<cvm::real> lower_in(nd), widths_in(nd);
-std::vector<int>       nx_in(nd);
-std::vector<int>       periodic_in(nd);
+    std::vector<cvm::real> lower_in(nd), widths_in(nd);
+    std::vector<int>       nx_in(nd);
+    std::vector<int>       periodic_in(nd);
 
-for (i = 0; i < nd; i++ ) {
-  if ( !(is >> hash) || (hash != "#") ) {
-    cvm::error("Error reading grid at position "+
-                cvm::to_str(static_cast<size_t>(is.tellg()))+
-                " in stream(read \"" + hash + "\")\n");
-    return;
-  }
+    for (i = 0; i < nd; i++ ) {
+      if ( !(is >> hash) || (hash != "#") ) {
+        cvm::error("Error reading grid at position "+
+                    cvm::to_str(static_cast<size_t>(is.tellg()))+
+                    " in stream(read \"" + hash + "\")\n");
+        return;
+      }
 
-  is >> lower_in[i] >> widths_in[i] >> nx_in[i] >> periodic_in[i];
-}
+      is >> lower_in[i] >> widths_in[i] >> nx_in[i] >> periodic_in[i];
+    }
 
-this->setup(nx_in, 0., mult);
+    this->setup(nx_in, 0., mult);
 
-widths = widths_in;
+    widths = widths_in;
 
-for (i = 0; i < nd; i++ ) {
-  lower_boundaries.push_back(colvarvalue(lower_in[i]));
-  periodic.push_back(static_cast<bool>(periodic_in[i]));
-}
+    for (i = 0; i < nd; i++ ) {
+      lower_boundaries.push_back(colvarvalue(lower_in[i]));
+      periodic.push_back(static_cast<bool>(periodic_in[i]));
+    }
 
-// Reset the istream for read_multicol, which expects the whole file
-is.clear();
-is.seekg(0);
-read_multicol(is);
-cvm::main()->proxy->close_input_stream(filename);
-}
+    // Reset the istream for read_multicol, which expects the whole file
+    is.clear();
+    is.seekg(0);
+    read_multicol(is);
+  }
+  cvm::main()->proxy->close_input_stream(filename);
+  }
 
 
 template <class T, class IST> IST &read_restart_template_(colvar_grid<T> &g, IST &is)
@@ -476,6 +482,158 @@ std::ostream & colvar_grid<T>::write_multicol(std::ostream &os) const
   return os;
 }
 
+template <class T>
+std::istream & colvar_grid<T>::read_opendx(std::istream &is, bool add)
+{
+  std::string   line, token;
+  std::vector<int> nx_read;
+  std::vector<cvm::real> lower_in, widths_in;
+  size_t        total_points = 1;
+  size_t        num_items = 0;
+  size_t        shape = 1;
+  size_t        nd_read = 0;
+
+  // 1. Parse OpenDX Header
+  while (std::getline(is, line)) {
+    if (line.empty() || line[0] == '#') continue;
+
+    std::istringstream iss(line);
+    iss >> token;
+
+    if (token == "object") {
+      iss >> token; // ID
+      iss >> token; // "class"
+      iss >> token; // class name
+
+      if (token == "gridpositions") {
+        iss >> token; // "counts"
+        int n;
+        while (iss >> n) {
+          nx_read.push_back(n);
+          total_points *= n;
+        }
+        nd_read = nx_read.size();
+      }
+      else if (token == "array") {
+        while (iss >> token) {
+          if (token == "shape") iss >> shape;
+          if (token == "items") iss >> num_items;
+          if (token == "data")  break;
+        }
+        num_items *= shape;
+        break;
+      }
+    }
+    else if (token == "origin") {
+      cvm::real val;
+      while (iss >> val) lower_in.push_back(val);
+    }
+    else if (token == "delta") {
+      cvm::real val;
+      std::vector<cvm::real> deltas;
+      while (iss >> val) deltas.push_back(val);
+
+      if (widths_in.size() < deltas.size()) {
+        widths_in.push_back(deltas[widths_in.size()]);
+      }
+    }
+  }
+
+  if (nx_read.empty() || total_points == 0) {
+    cvm::error("Error: invalid or empty OpenDX header.\n", COLVARS_INPUT_ERROR);
+    return is;
+  }
+
+  size_t mult_read = num_items / total_points;
+  if (mult_read == 0) mult_read = 1;
+
+  bool remap = false;
+
+  // 2. Setup the Grid OR Check Compatibility
+  if (this->nx.empty()) {
+    this->nd = nd_read;
+    if (this->mult == 0) {
+      this->mult = mult_read;
+    }
+    this->setup(nx_read, 0., this->mult);
+
+    this->widths = widths_in;
+    for (size_t i = 0; i < this->nd; i++) {
+      // FIX: OpenDX origin is the center of the first bin.
+      // colvar_grid lower_boundaries represents the lower edge of the first bin.
+      // We subtract half the width to convert from node-centered to edge-centered.
+      this->lower_boundaries.push_back(colvarvalue(lower_in[i] - 0.5 * widths_in[i]));
+      this->periodic.push_back(false); // TODO: change that so it's not hard coded
+    }
+  } else {
+    if (this->nd != nd_read) {
+      cvm::error("Error reading OpenDX grid: wrong number of dimensions.\n");
+      return is;
+    }
+    for (size_t i = 0; i < this->nd; i++) {
+      // Reconstruct the expected OpenDX origin to accurately test compatibility
+      cvm::real expected_dx_origin = this->lower_boundaries[i].real_value + 0.5 * this->widths[i];
+      if ( (cvm::fabs(lower_in[i] - expected_dx_origin) > 1.0e-10) ||
+           (cvm::fabs(widths_in[i] - this->widths[i]) > 1.0e-10) ||
+           (nx_read[i] != this->nx[i]) ) {
+        cvm::log("Warning: reading from different OpenDX grid definition; remapping data on new grid.\n");
+        remap = true;
+      }
+    }
+  }
+
+  if (this->has_parent_data && add) {
+    this->new_data.resize(this->data.size());
+  }
+
+  // 3. Read The Data Array
+  std::vector<T> new_value(mult_read);
+  std::vector<int> bin(this->nd);
+
+  if (remap) {
+    for (size_t pt = 0; pt < total_points; pt++) {
+      std::vector<int> ix(this->nd, 0);
+      size_t remainder = pt;
+
+      for (int i = this->nd - 1; i >= 0; i--) {
+        ix[i] = remainder % nx_read[i];
+        remainder /= nx_read[i];
+      }
+
+      for (size_t imult = 0; imult < mult_read; imult++) {
+        is >> new_value[imult];
+      }
+
+      for (size_t i = 0; i < this->nd; i++) {
+        // lower_in holds the origin (bin center), mapping physically coordinates precisely
+        cvm::real x = lower_in[i] + ix[i] * widths_in[i];
+        bin[i] = this->value_to_bin_scalar(x, i);
+      }
+      this->wrap_detect_edge(bin);
+
+      if (this->index_ok(bin)) {
+        for (size_t imult = 0; imult < this->mult; imult++) {
+          if (imult < mult_read) {
+            this->value_input(bin, new_value[imult], imult, add);
+          }
+        }
+      }
+    }
+  } else {
+    for (std::vector<int> ix = this->new_index(); this->index_ok(ix); this->incr(ix)) {
+      for (size_t imult = 0; imult < mult_read; imult++) {
+        is >> new_value[imult];
+
+        if (imult < this->mult) {
+          this->value_input(ix, new_value[imult], imult, add);
+        }
+      }
+    }
+  }
+
+  this->has_data = true;
+  return is;
+}
 
 template <class T>
 int colvar_grid<T>::write_multicol(std::string const &filename,

From 009d51acfe97de967d1e2a07f469089342476ced Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Thu, 9 Apr 2026 21:35:32 +0200
Subject: [PATCH 150/160] FIX integration for non periodic unweighted case

---
 src/colvargrid_integrate.cpp | 29 +++++++++++++----------------
 1 file changed, 13 insertions(+), 16 deletions(-)

diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index ae2b06c10..041dfc113 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -263,13 +263,13 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
     wrap_detect_edge(ix);
     get_grad(g110, ix); // (1,1,0)
     divergence[linear_index] =
-        ((g100[0] - g000[0] + g101[0] - g001[0] + g110[0] - g010[0] + g111[0] - g011[0]) /
-             widths[0] +
-         (g010[1] - g000[1] + g011[1] - g001[1] + g110[1] - g100[1] + g111[1] - g101[1]) /
-             widths[1] +
-         (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2]) /
-             widths[2]) *
-        0.25;
+      ((g100[0] - g000[0] + g101[0] - g001[0] + g110[0] - g010[0] + g111[0] - g011[0]) /
+       widths[0] +
+       (g010[1] - g000[1] + g011[1] - g001[1] + g110[1] - g100[1] + g111[1] - g101[1]) /
+       widths[1] +
+       (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2]) /
+       widths[2]) *
+      0.25;
     cvm::real supplement = 0;
     cvm::real supplement_coefficient = 1;
 
@@ -277,25 +277,22 @@ void colvargrid_integrate::update_div_local(const std::vector<int> &ix0)
     if ((ix0[0] == 0 || ix0[0] == computation_nx[0] - 1) && !periodic[0]) {
       cvm::real coefficient = (ix[0] == 0) ? 1.0 : -1.0;
       supplement_coefficient *= 0.5;
-      supplement = coefficient *
-                   (g100[0] + g000[0] + g101[0] + g001[0] + g110[0] + g010[0] + g111[0] + g011[0]) *
-                   0.125 * 2 * widths[0];
+      supplement += coefficient * (g100[0] + g000[0] + g101[0] + g001[0] + g110[0] + g010[0] + g111[0] + g011[0]) *
+        0.125 * 2 / widths[0];
     }
     if ((ix0[1] == 0 || ix0[1] == computation_nx[1] - 1) && !periodic[1]) {
       cvm::real coefficient = (ix[1] == 0) ? 1.0 : -1.0;
       supplement_coefficient *= 0.5;
       supplement +=
-          coefficient *
-          (g010[1] + g000[1] + g011[1] + g001[1] + g110[1] + g100[1] + g111[1] + g101[1]) *
-          widths[1] * 2 * 0.125;
+        coefficient *
+        (g010[1] + g000[1] + g011[1] + g001[1] + g110[1] + g100[1] + g111[1] + g101[1]) * 2 * 0.125 / widths[1] ;
     }
     if ((ix0[2] == 0 || ix0[2] == computation_nx[2] - 1) && !periodic[2]) {
       cvm::real coefficient = (ix[2] == 0) ? 1.0 : -1.0;
       supplement_coefficient *= 0.5;
       supplement +=
-          coefficient *
-          (g001[2] - g000[2] + g011[2] - g010[2] + g101[2] - g100[2] + g111[2] - g110[2]) * 0.125 *
-          2 * widths[2];
+        coefficient *
+        (g001[2] + g000[2] + g011[2] + g010[2] + g101[2] + g100[2] + g111[2] + g110[2]) * 0.125 * 2 / widths[2];
     }
     divergence[linear_index] += supplement;
     divergence[linear_index] *= supplement_coefficient;

From 9bebce230419dad2b64d9dc753dad42642e0a467 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 10 Apr 2026 16:58:20 +0200
Subject: [PATCH 151/160] make weights in weighted integration dependent of
 full samples and min samples

---
 src/colvarbias_abf.cpp       | 14 ++++----
 src/colvargrid_integrate.cpp | 62 ++++++++++++++++++++----------------
 src/colvargrid_integrate.h   |  6 ++--
 3 files changed, 46 insertions(+), 36 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index c95607096..6d83acf99 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -277,12 +277,12 @@ int colvarbias_abf::init(std::string const &conf)
     get_keyval(conf, "pABFintegrateMaxIterations", pabf_integrate_iterations, 100, colvarparse::parse_silent);
     get_keyval(conf, "pABFintegrateTol", pabf_integrate_tol, 1e-4, colvarparse::parse_silent);
 
-    pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted));
+    pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted, full_samples, min_samples));
     if (b_CZAR_estimator) {
-      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients, integrate_weighted));
+      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients, integrate_weighted, full_samples, min_samples));
     }
     if (shared_on) {
-      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted));
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted, full_samples, min_samples));
     }
   }
 
@@ -298,7 +298,7 @@ int colvarbias_abf::init(std::string const &conf)
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
       global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
     }
-    global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
+    global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients, full_samples, min_samples));
   } else {
     // otherwise they are just aliases for the local CZAR grids
     global_z_samples = z_samples;
@@ -654,12 +654,12 @@ int colvarbias_abf::replica_share() {
     if (smoothing) {
       local_samples.reset(new colvar_grid_count(colvars, weights));
       local_gradients.reset(new colvar_grid_gradient(colvars, local_weights));
-      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, full_samples, min_samples));
     }
     else {
       local_samples.reset(new colvar_grid_count(colvars, samples));
       local_gradients.reset(new colvar_grid_gradient(colvars, local_samples));
-      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients));
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, full_samples, min_samples));
     }
   }
   // Calculate the delta gradient and count for the local replica
@@ -812,7 +812,7 @@ int colvarbias_abf::replica_share_CZAR() {
         global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_samples);
         global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
       }
-      global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients));
+      global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients, full_samples, min_samples));
     }
 
     // Start with data from replica 0
diff --git a/src/colvargrid_integrate.cpp b/src/colvargrid_integrate.cpp
index 041dfc113..2ca903369 100644
--- a/src/colvargrid_integrate.cpp
+++ b/src/colvargrid_integrate.cpp
@@ -5,11 +5,14 @@
 
 colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
                                            std::shared_ptr<colvar_grid_gradient> gradients_in,
-                                           bool weighted_in)
+                                           bool weighted_in, cvm::real upper_threshold,
+                       cvm::real lower_threshold)
     : colvar_grid_scalar(colvars, gradients_in, true),
       b_smoothed(false),
       weighted(weighted_in),
-      gradients(gradients_in)
+      gradients(gradients_in),
+      upper_threshold_count(upper_threshold),
+      lower_threshold_count(lower_threshold)
 
 {
   // parent class colvar_grid_scalar is constructed with add_extra_bin option set to true
@@ -20,10 +23,13 @@ colvargrid_integrate::colvargrid_integrate(std::vector<colvar *> &colvars,
 
 
 colvargrid_integrate::colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients_in,
-                                           bool weighted_in)
+                                            bool weighted_in, cvm::real upper_threshold,
+                                            cvm::real lower_threshold)
     : b_smoothed(false),
       weighted(weighted_in),
-      gradients(gradients_in)
+      gradients(gradients_in),
+      upper_threshold_count(upper_threshold),
+      lower_threshold_count(lower_threshold)
 {
   nd = gradients->num_variables();
   nx = gradients->number_of_points_vec();
@@ -951,31 +957,33 @@ void colvargrid_integrate::prepare_calculations()
     std::vector<int> min_position;
     sorted_counts = {};
 
-    for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
-         gradients->incr(ix)) {
-      cvm::real count;
-      if (gradients-> samples) {
-        count = gradients->samples->value(ix);
-      }
-      else if (gradients->weights) {
-        count = gradients->weights->value(ix);
-      }
-      else {
-        count = 1;
-      }
-      if (count > 0) {
-        insert_into_sorted_list<cvm::real>(sorted_counts, count);
-      }
-    }
+    if (lower_threshold_count ==1 && upper_threshold_count==1) {
+      for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
+          gradients->incr(ix)) {
+        cvm::real count;
+        if (gradients-> samples) {
+          count = gradients->samples->value(ix);
+        }
+        else if (gradients->weights) {
+          count = gradients->weights->value(ix);
+        }
+        else {
+          count = 1;
+        }
+        if (count > 0) {
+          insert_into_sorted_list<cvm::real>(sorted_counts, count);
+        }
+          }
 
-    if (sorted_counts.size()) {
-      lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
-      upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
-    } else {
-      lower_threshold_count = 1;
-      upper_threshold_count = 1;
+      if (sorted_counts.size()) {
+        lower_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * lambda_min)];
+        upper_threshold_count = sorted_counts[static_cast<int>(sorted_counts.size() * (1 - lambda_max))];
+      } else {
+        lower_threshold_count = 1;
+        upper_threshold_count = 1;
+      }
+      sorted_counts.clear();
     }
-    sorted_counts.clear();
     regularized_weights.resize(gradients->nt);
     for (std::vector<int> ix = gradients->new_index(); gradients->index_ok(ix);
          gradients->incr(ix)) {
diff --git a/src/colvargrid_integrate.h b/src/colvargrid_integrate.h
index 39926228c..764ec19c0 100644
--- a/src/colvargrid_integrate.h
+++ b/src/colvargrid_integrate.h
@@ -20,10 +20,12 @@ class colvargrid_integrate : public colvar_grid_scalar {
 
   /// Constructor from a vector of colvars + gradient grid
   colvargrid_integrate(std::vector<colvar *> &colvars,
-                       std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false);
+                       std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false, cvm::real upper_threshold = 0,
+                       cvm::real lower_threshold = 0);
 
   /// Constructor from a gradient grid (for processing grid files without a Colvars config)
-  colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false);
+  colvargrid_integrate(std::shared_ptr<colvar_grid_gradient> gradients, bool is_weighted = false,
+                        cvm::real upper_threshold = 0, cvm::real lower_threshold = 0);
 
   /// \brief Calculate potential from divergence (in 2D); return number of steps
   int integrate(const int itmax, const cvm::real &tol, cvm::real &err, bool verbose = true);

From 6923902ea888d1c4cf295dd8f41dcb8f6842a970 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 13 Apr 2026 14:10:51 +0200
Subject: [PATCH 152/160] implement effective kernel full/min samples to
 account for gradient knowledge due to the kernels

---
 src/colvarbias_abf.cpp | 70 ++++++++++++++++++++++++++++++++++--------
 src/colvarbias_abf.h   |  4 +++
 src/colvargrid.h       | 12 +++++---
 3 files changed, 68 insertions(+), 18 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 6d83acf99..49653cd7e 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -67,6 +67,8 @@ int colvarbias_abf::init(std::string const &conf)
   if (min_samples >= full_samples) {
     return cvm::error("Error: minSamples must be lower than fullSamples\n");
   }
+  effective_full_samples = full_samples;
+  effective_min_samples = min_samples;
 
   get_keyval(conf, "inputPrefix",  input_prefix, std::vector<std::string>());
 
@@ -200,6 +202,46 @@ int colvarbias_abf::init(std::string const &conf)
         s_m = std::vector<cvm::real>(gradients->nd,0);
         S_m= std::vector<cvm::real>(gradients->nd,0); ;
       }
+      cvm::real cutoff = 3.72 * smoothing;
+
+      int i_min = std::floor(-cutoff);
+      int i_max = std::ceil(cutoff);
+      int window_size = i_max - i_min + 1;
+
+      std::vector<std::vector<cvm::real>> w_1d(weights->nd, std::vector<cvm::real>(window_size));
+      std::vector<std::vector<int>> idx_1d(weights->nd, std::vector<int>(window_size)); // Assuming you use this later
+
+      cvm::real total_sum = 1.0;
+      cvm::real total_squared_sum = 1.0;
+
+      // First pass: Calculate 1D weights and total_sum
+      for (size_t i = 0; i < weights->nd; i++) {
+        cvm::real dim_sum = 0.0;
+        int counter = 0;
+        for (int ix = i_min; ix <= i_max; ix++) {
+          cvm::real weight = cvm::exp(-ix * ix * (1.0 / (smoothing * smoothing)));
+          w_1d[i][counter] = weight;
+          dim_sum += weight;
+          counter++;
+        }
+        // The N-D sum is the product of the 1D sums
+        total_sum *= dim_sum;
+      }
+
+      // Second pass: Calculate sum of squared normalized weights
+      for (size_t i = 0; i < weights->nd; i++) {
+        cvm::real dim_sq_sum = 0.0;
+        int counter = 0;
+        for (int ix = i_min; ix <= i_max; ix++) {
+          // Sum the squares of the unnormalized 1D components
+          dim_sq_sum += w_1d[i][counter] * w_1d[i][counter];
+          counter++;
+        }
+        total_squared_sum *= dim_sq_sum;
+      }
+      total_squared_sum /= (total_sum * total_sum);
+      effective_full_samples = full_samples * total_squared_sum;
+      effective_min_samples = min_samples * total_squared_sum;
     } else {
       smoothing = 0;
       // Doing standard discretized ABF
@@ -259,6 +301,8 @@ int colvarbias_abf::init(std::string const &conf)
     } else {
       czar_gradients.reset(new colvar_grid_gradient(colvars, z_samples));
     }
+    z_gradients->full_samples = full_samples;
+    z_gradients->min_samples = min_samples;
   }
 
   get_keyval(conf, "integrate", b_integrate, num_variables() <= 3); // Integrate for output if d<=3
@@ -277,12 +321,12 @@ int colvarbias_abf::init(std::string const &conf)
     get_keyval(conf, "pABFintegrateMaxIterations", pabf_integrate_iterations, 100, colvarparse::parse_silent);
     get_keyval(conf, "pABFintegrateTol", pabf_integrate_tol, 1e-4, colvarparse::parse_silent);
 
-    pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted, full_samples, min_samples));
+    pmf.reset(new colvargrid_integrate(colvars, gradients, integrate_weighted, effective_full_samples, effective_min_samples));
     if (b_CZAR_estimator) {
-      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients, integrate_weighted, full_samples, min_samples));
+      czar_pmf.reset(new colvargrid_integrate(colvars, czar_gradients, integrate_weighted, effective_full_samples, effective_min_samples));
     }
     if (shared_on) {
-      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted, full_samples, min_samples));
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted, effective_full_samples, effective_min_samples));
     }
   }
 
@@ -298,7 +342,7 @@ int colvarbias_abf::init(std::string const &conf)
       global_z_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
       global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
     }
-    global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients, full_samples, min_samples));
+    global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients, integrate_weighted, effective_full_samples, effective_min_samples));
   } else {
     // otherwise they are just aliases for the local CZAR grids
     global_z_samples = z_samples;
@@ -435,7 +479,7 @@ int colvarbias_abf::update()
         // Only if requested and within bounds of the grid...
         // get total force and subtract previous ABF force if necessary
         update_system_force();
-        gradients->acc_force(force_position, force_bin, system_force, smoothing, kernel_reduction_speed, &variances, &s_m, &S_m, &step);
+        gradients->acc_force(force_position, force_bin, system_force, smoothing, kernel_reduction_speed, effective_full_samples,effective_min_samples,&variances, &s_m, &S_m, &step);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
         }
@@ -459,13 +503,13 @@ int colvarbias_abf::update()
           // If we are outside the range of z, the force has not been obtained above
           // the function is just an accessor, so cheap to call again anyway
           update_system_force();
-          z_gradients->acc_force(z_position, z_bin, system_force, smoothing, kernel_reduction_speed, &z_variances, &z_s_m, &z_S_m, &z_step);
+          z_gradients->acc_force(z_position, z_bin, system_force, smoothing, kernel_reduction_speed, effective_full_samples,
+            effective_min_samples, &z_variances, &z_s_m, &z_S_m, &z_step);
         }
       }
 
       if ( pabf_freq && cvm::step_relative() % pabf_freq == 0 ) {
         cvm::real err;
-        std::vector<int> ix_test = {16,29};
         int iter = pmf->integrate(integrate_iterations, integrate_tol, err);
         if ( iter == integrate_iterations ) {
           cvm::log("Warning: PMF integration did not converge to " + cvm::to_str(integrate_tol)
@@ -570,11 +614,11 @@ int colvarbias_abf::update_system_force()
 cvm::real colvarbias_abf::smoothing_factor(cvm::real weight)
 {
   cvm::real fact = 1.0;
-  if ( weight < full_samples ) {
-    if ( weight < min_samples) {
+  if ( weight < effective_full_samples ) {
+    if ( weight < effective_min_samples) {
       fact = 0.0;
     } else {
-      fact = (weight - min_samples) / cvm::real(full_samples - min_samples);
+      fact = (weight - effective_min_samples) / cvm::real(effective_full_samples - effective_min_samples);
     }
   }
   return fact;
@@ -654,12 +698,12 @@ int colvarbias_abf::replica_share() {
     if (smoothing) {
       local_samples.reset(new colvar_grid_count(colvars, weights));
       local_gradients.reset(new colvar_grid_gradient(colvars, local_weights));
-      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, full_samples, min_samples));
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted, effective_full_samples, effective_min_samples));
     }
     else {
       local_samples.reset(new colvar_grid_count(colvars, samples));
       local_gradients.reset(new colvar_grid_gradient(colvars, local_samples));
-      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, full_samples, min_samples));
+      local_pmf.reset(new colvargrid_integrate(colvars, local_gradients, integrate_weighted, effective_full_samples, effective_min_samples));
     }
   }
   // Calculate the delta gradient and count for the local replica
@@ -812,7 +856,7 @@ int colvarbias_abf::replica_share_CZAR() {
         global_z_gradients = std::make_shared<colvar_grid_gradient>(colvars, global_z_samples);
         global_czar_gradients.reset(new colvar_grid_gradient(colvars, global_z_samples));
       }
-      global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients, full_samples, min_samples));
+      global_czar_pmf.reset(new colvargrid_integrate(colvars, global_czar_gradients,integrate_weighted, effective_full_samples, effective_min_samples));
     }
 
     // Start with data from replica 0
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index 12c2c645b..caaab8e72 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -56,6 +56,10 @@ class colvarbias_abf : public colvarbias {
   cvm::real  full_samples;
   /// Number of samples per bin before applying a scaled-down biasing force
   cvm::real  min_samples;
+  /// Number of samples per bin before applying the full biasing force when using kernel grids
+  cvm::real  effective_full_samples;
+  /// Number of samples per bin before applying a scaled-down biasing force when using kernel grids
+  cvm::real  effective_min_samples;
   /// Latest absolute time step at which history files were written
   cvm::step_number history_last_step;
   /// Write CZAR output file for stratified eABF (.zgrad)
diff --git a/src/colvargrid.h b/src/colvargrid.h
index c1890be6a..9e0ef6d43 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1602,17 +1602,18 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                       std::vector<int> const &bin_value,
                       cvm::real const *force,
                       cvm::real smoothing = 0, cvm::real kernel_reduction_speed = 1.,
+                      cvm::real effective_full_samples = 0, cvm::real effective_min_samples =0.,
                       std::vector<cvm::real>  *variances = nullptr,
                       std::vector<cvm::real>  *s_m = nullptr,
                       std::vector<cvm::real> *S_m = nullptr,
                       int *step = nullptr) {
-  if (smoothing && weights->value(bin_value) < full_samples) {
+  if (smoothing && weights->value(bin_value) < effective_full_samples) {
     std::vector<cvm::real> bandwidth(nd,0);
     std::vector<cvm::real> initial_bandwidth(nd,smoothing);
     std::vector<cvm::real> inv_squared_smooth(nd);
     if (!variances->empty()){
       cvm::real weight = weights->value(bin_value);
-      if (weight < min_samples) {
+      if (weight < effective_min_samples) {
         cvm::real min_displacement = MAXFLOAT;
         if (*step >= 2) {
           for (size_t i =0; i < nd; i++) {
@@ -1647,7 +1648,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     std::vector<cvm::real> cutoff(nd);
     for (size_t i = 0; i < nd; i++) {
       bandwidth[i] = initial_bandwidth[i]
-      * (1 -(weights->value(bin_value) / (full_samples)) * kernel_reduction_speed);
+      * (1 -(std::max(0., weights->value(bin_value) - effective_min_samples) / (effective_full_samples)) * kernel_reduction_speed);
       inv_squared_smooth[i] = 1.0 / (std::max(bandwidth[i] * bandwidth[i], 1e-5));
       cutoff[i] = cutoff_factor * bandwidth[i];
     }
@@ -1709,8 +1710,9 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         combined_weight *= w_1d[i][local_pos];
         wrapped_ix[i] = idx_1d[i][local_pos];
       }
-      if (weights -> value(wrapped_ix) < full_samples)
-        acc_force(wrapped_ix, force, combined_weight);
+      // if we want to make sure not to bias well known estimates
+      // if (weights -> value(wrapped_ix) < effective_full_samples)
+      acc_force(wrapped_ix, force, combined_weight);
       // iterates through the kernel support
       for (int i = nd - 1; i >= 0; i--) {
         // TODO: change a create a vector with the sizes

From e015519b1accef8027f907bcfef4df4cba888fcf Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 24 Apr 2026 18:22:36 +0200
Subject: [PATCH 153/160] improve DX file reading

---
 colvartools/poisson_integrator.cpp | 4 ++--
 src/colvargrid.h                   | 5 +++++
 src/colvargrid_def.h               | 9 ++++++++-
 3 files changed, 15 insertions(+), 3 deletions(-)

diff --git a/colvartools/poisson_integrator.cpp b/colvartools/poisson_integrator.cpp
index 203b45ae2..92c1046b2 100644
--- a/colvartools/poisson_integrator.cpp
+++ b/colvartools/poisson_integrator.cpp
@@ -9,7 +9,7 @@
 
 int main(int argc, char *argv[])
 {
-    bool weighted = false;
+    bool weighted = true;
     bool debug = false;
     int itmax = 1000;
     cvm::real err;
@@ -86,7 +86,7 @@ int main(int argc, char *argv[])
 
     if (debug) grad_ptr->write_multicol("gradient_in.dat");
 
-    colvargrid_integrate fes(grad_ptr, weighted);
+    colvargrid_integrate fes(grad_ptr, weighted, 200, 25);
     fes.integrate(itmax, tol, err, true);
     fes.set_zero_minimum();
     if (fes.num_variables() < 3)
diff --git a/src/colvargrid.h b/src/colvargrid.h
index 9e0ef6d43..b35820492 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -278,6 +278,11 @@ template <class T> class colvar_grid : public colvar_grid_params, public colvarp
   /// \param multi_i multiplicity of the data - if 0, assume gradient multiplicity (mult = nd)
   colvar_grid(std::string const &filename, size_t mult_i = 1);
 
+  /// \brief Constructor from a dx file
+  /// \param filename multicol file containing data to be read
+  /// \param multi_i multiplicity of the data - if 0, assume gradient multiplicity (mult = nd)
+  colvar_grid(std::string const &filename, std::vector<bool> periodic_in, size_t mult_i = 1);
+
   int init_from_colvars(std::vector<colvar *> const &colvars,
                         size_t mult_i = 1,
                         bool add_extra_bin = false,
diff --git a/src/colvargrid_def.h b/src/colvargrid_def.h
index c2d2970c8..31c8f59a6 100644
--- a/src/colvargrid_def.h
+++ b/src/colvargrid_def.h
@@ -14,6 +14,7 @@
 
 #include <iostream>
 #include <iomanip>
+#include <utility>
 
 #include "colvarmodule.h"
 #include "colvarproxy.h"
@@ -83,6 +84,12 @@ colvar_grid<T>::colvar_grid(std::string const &filename, size_t mult_i)
   cvm::main()->proxy->close_input_stream(filename);
   }
 
+template <class T>
+colvar_grid<T>::colvar_grid(std::string const &filename, std::vector<bool> periodic_in ,size_t mult_i):
+colvar_grid(filename,  mult_i)
+{
+  this->periodic = std::move(periodic_in);
+}
 
 template <class T, class IST> IST &read_restart_template_(colvar_grid<T> &g, IST &is)
 {
@@ -563,7 +570,7 @@ std::istream & colvar_grid<T>::read_opendx(std::istream &is, bool add)
       // colvar_grid lower_boundaries represents the lower edge of the first bin.
       // We subtract half the width to convert from node-centered to edge-centered.
       this->lower_boundaries.push_back(colvarvalue(lower_in[i] - 0.5 * widths_in[i]));
-      this->periodic.push_back(false); // TODO: change that so it's not hard coded
+      this->periodic.push_back(true); // TODO: change that so it's not hard coded
     }
   } else {
     if (this->nd != nd_read) {

From 21f121c3b1ee73180451aee9c99c3dd21962d4da Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 11 May 2026 11:44:57 +0200
Subject: [PATCH 154/160] cancel effective sample size calculation

---
 src/colvarbias_abf.cpp | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 49653cd7e..cd2d8f6d4 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -240,8 +240,8 @@ int colvarbias_abf::init(std::string const &conf)
         total_squared_sum *= dim_sq_sum;
       }
       total_squared_sum /= (total_sum * total_sum);
-      effective_full_samples = full_samples * total_squared_sum;
-      effective_min_samples = min_samples * total_squared_sum;
+      effective_full_samples = full_samples; // * total_squared_sum;
+      effective_min_samples = min_samples; // * total_squared_sum;
     } else {
       smoothing = 0;
       // Doing standard discretized ABF

From d322a4c96c7c9e03df42dafe1855e3d7863e6a9d Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 11 May 2026 14:22:00 +0200
Subject: [PATCH 155/160] update test for basic kernel implementation (the most
 effective)

---
 .../AutoDiff/test.colvars.out                 |   14 +-
 .../AutoDiff/test.colvars.state.stripped      |   44 +-
 .../AutoDiff/test.colvars.traj                |   20 +-
 .../AutoDiff/test.count                       |   60 +-
 .../AutoDiff/test.grad                        |   58 +-
 .../AutoDiff/test.pmf                         | 1922 ++++++++---------
 .../namd-version.txt                          |    2 +-
 .../AutoDiff/test.colvars.out                 |   25 +-
 .../AutoDiff/test.colvars.state.stripped      |  534 ++---
 .../AutoDiff/test.colvars.traj                |   20 +-
 .../AutoDiff/test.count                       |  578 ++---
 .../AutoDiff/test.grad                        |  546 ++---
 .../AutoDiff/test.pmf                         | 1920 ++++++++--------
 .../namd-version.txt                          |    2 +-
 14 files changed, 2867 insertions(+), 2878 deletions(-)

diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
index 7907c66be..d5d1ac9e6 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.out
@@ -238,8 +238,8 @@ colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # KernelReductionSpeed = 1 [default]
 colvars:   # VarianceBasedKernelSize = off [default]
+colvars:   # VarianceDirectional = off [default]
 colvars:   # smoothing = 0.5
-colvars:   Kernel version of abf is in use
 colvars:   # integrate = on [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
@@ -297,12 +297,8 @@ colvars: Re-initialized atom group for variable "dihedral":0/0. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
-colvars:   cutoff : 1
-colvars:   cutoff : 0
-colvars:   Integrated in 99 steps, error: 8.16284e-07
-colvars:   Integrated in 1 steps, error: 6.26573e-07
-colvars:   cutoff : 1
-colvars:   cutoff : 0
-colvars:   Integrated in 105 steps, error: 9.07504e-07
-colvars:   Integrated in 1 steps, error: 5.90425e-07
+colvars:   Integrated in 103 steps, error: 9.75679e-07
+colvars:   Integrated in 1 steps, error: 6.50868e-07
+colvars:   Integrated in 101 steps, error: 8.92744e-07
+colvars:   Integrated in 1 steps, error: 6.09763e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
index a433c9348..9c0e66678 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.state.stripped
@@ -5,12 +5,12 @@ configuration {
 
 colvar {
   name angle
-  x       97.152735678246
+  x       97.152859154698
 }
 
 colvar {
   name dihedral
-  x       47.636318559721
+  x       47.636125074876
 }
 
 abf {
@@ -73,26 +73,26 @@ samples
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 1.2123446013301e-09 8.1042759952474e-06 1.817242683816e-05 1.3669747129515e-08 3.4495325101056e-15 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 1.12290463828e-05 0.11196400270182 0.20621519050027 0.00012654788846716 3.1933090697731e-11 0 0 0
  0 0 0 0 0 0 0 0
- 7.0628621125604e-08 0.12533956522396 0.21277556093451 0.00012660205153802 3.1935402898261e-11 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 3.4935500879489e-05 3.7859102267474
+ 5.8945293349105 0.00039303047573483 9.9166688612339e-11 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 6.7395851970276e-07 3.7131030492231
- 5.9474628812682 0.00039347200329882 9.917386903993e-11 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 3.6308022423706e-08 0.0002436835041271 0.00054508103708489 4.0938805274382e-07
+ 1.0330820441056e-13 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 7.9915438145752e-12 0.0002484095993854 0.00054930527129261 4.0942313184678e-07
- 1.0331568471664e-13 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 1.1775335209808e-22 8.4822873378719e-11 1.9020599164993e-10 1.4308023415556e-13 3.6106002243349e-20 0
  0 0 0 0 0 0 0 0
+ 0 0 1.2688602052725e-14 8.4816648399129e-11 1.9019214626637e-10 1.4306987471803e-13 3.6103388081242e-20 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 1.4875482736634e-24 9.9434798223967e-21 2.2297176419014e-20 1.6772796898071e-23 4.2325807358989e-30 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
@@ -241,46 +241,46 @@ gradient
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0.01844518803507 0.0226203631993 0.018460551700916 0.022566462351429
+ 0.018451126793047 0.022599528061807 0.018445171878995 0.022620419880181 0.018445170883177 0.02262042337384 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0.018619427795131 0.022009072190113 0.12326521146145 -0.34527584401445 0.068365872922291 -0.15395260455373 0.018455293205891 0.022584910900286
+ 0.018445170883908 0.022620423371276 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0.33904943147562 -1.1021884150545 0.14714427204222 -0.42890784457232 0.08555725274795 -0.21283578268944 0.018569246243932 0.022185117048995
- 0.018445170883177 0.02262042337384 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 0.01920860673888 0.019942036566392 0.36353262935415 -1.4080510868202
+ 0.14663481340945 -0.43533159363485 0.018489594661894 0.022464569987022 0.018445170886385 0.022620423362587 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0.33904943147562 -1.1021884150545 0.36833173562764 -1.4285892606886
- 0.14524411819786 -0.43087365341161 0.018826118177668 0.021283906875191 0.018445170883177 0.02262042337384 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0.018446621175143 0.022615335267434 0.019740521786284 0.018075901729101 0.018947999388118 0.020856333791845 0.018445255085692 0.022620127963422
+ 0.018445170883183 0.022620423373819 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0.33904943147562 -1.1021884150545 0.02579276707605 -0.0031579026024685 0.021386601752065 0.012300699509794 0.018449512023969 0.02260519290397
- 0.018445170883177 0.02262042337384 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0.33904943147562 -1.1021884150545 0.018445487944501 0.02261931099505
- 0.018445296050457 0.022619984236625 0.018445171066214 0.022620422731672 0.018445170883177 0.02262042337384 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
+ 0 0 0 0 0.018445170884364 0.022620423369677 0.018445171947474 0.022620419639933
+ 0.018445171295293 0.022620421928003 0.018445170883246 0.022620423373599 0.018445170883177 0.02262042337384 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 0.018445170883177 0.02262042337384 0.018445170883177 0.02262042337384 0.018445170883177 0.02262042337384 0.018445170883177 0.02262042337384
+ 0.018445170883177 0.02262042337384 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
index 09611e3e0..958444dfa 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
 # step         angle                 ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
            0    9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788645e+01 -1.84451708831773e-02  9.63661611464625e-03   4.84876896364246e+01 -2.26204233738403e-02  1.18179624241530e-02 
-           2    9.68825181522457e+01 -2.64013617179568e-02  3.00007862904894e-02   4.83726589809136e+01  9.84369255766322e-02 -4.91321026248643e-02 
-           3    9.69104325936632e+01 -3.07950628819647e-02  4.22091967064212e-02   4.82562659167979e+01  1.70462155546655e-01 -1.16710206403206e-01 
-           4    9.69404731443610e+01 -8.51954224181758e-02  6.63956310261495e-02   4.81494174704523e+01  2.70030754271442e-01 -1.93370206636969e-01 
-           5    9.69673848869536e+01 -1.38884698152874e-01  9.71057115648149e-02   4.80486333317908e+01  3.94451207461392e-01 -2.80590962492876e-01 
-           6    9.69953027593281e+01 -1.83471357322964e-01  4.29747229386649e-03   4.79462130011606e+01  5.44608400783057e-01  5.27024896328113e-03 
-           7    9.70263074332797e+01 -3.34751959181751e-01  1.67080779907702e-01   4.78522296397235e+01  1.10745866401774e+00 -5.23908859331784e-01 
-           8    9.70518304523379e+01 -2.18327045270934e-01  3.22507513682197e-01   4.77733237598429e+01  8.35056997596101e-01 -1.09910184160465e+00 
-           9    9.70956608792337e+01 -6.75887746702004e-02  3.47419495808919e-01   4.76980303552379e+01  4.94185530362952e-01 -1.28124956006468e+00 
-          10    9.71527356782461e+01 -7.76493014369608e-02  3.68331735627635e-01   4.76363185597211e+01  5.47087491658179e-01 -1.42858926068857e+00 
+           1    9.68581311788645e+01 -1.84451708831773e-02  9.63591840027390e-03   4.84876896364246e+01 -2.26204233738403e-02  1.18171067750188e-02 
+           2    9.68825181465244e+01 -2.64020594323291e-02  2.97496712413021e-02   4.83726589740277e+01  9.84360699274980e-02 -4.75728486638785e-02 
+           3    9.69104305235916e+01 -3.10461706234628e-02  4.23621502765629e-02   4.82562784857462e+01  1.72021418865568e-01 -1.17456396150992e-01 
+           4    9.69404702956879e+01 -8.50398309062210e-02  6.69291740588141e-02   4.81494364075782e+01  2.69267543470344e-01 -1.95244675757512e-01 
+           5    9.69673856643469e+01 -1.38347610295258e-01  9.79380835107035e-02   4.80486432063505e+01  3.92551367857573e-01 -2.83230220250347e-01 
+           6    9.69953139512642e+01 -1.82640249363841e-01  6.25327405409591e-03   4.79461922981640e+01  5.41956495273640e-01  5.68258635610107e-04 
+           7    9.70263448791157e+01 -3.32810817660117e-01  1.75331508925378e-01   4.78521404631338e+01  1.10278560828106e+00 -5.49065183762748e-01 
+           8    9.70519611452644e+01 -2.10124038765489e-01  3.14006296742912e-01   4.77729625127373e+01  8.10021227329641e-01 -1.06844765558590e+00 
+           9    9.70958134735408e+01 -7.62544904544013e-02  3.41377778322715e-01   4.76976520608597e+01  5.25321576235927e-01 -1.25701136851259e+00 
+          10    9.71528591546983e+01 -8.38762770919677e-02  3.63532629354148e-01   4.76361250748755e+01  5.71822814185841e-01 -1.40805108682020e+00 
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
index 9411a6c4f..e983bb267 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.count
@@ -442,11 +442,11 @@
   8.70000000000000e+01  2.10000000000000e+01   0.00000000000000e+00
   8.70000000000000e+01  2.70000000000000e+01   0.00000000000000e+00
   8.70000000000000e+01  3.30000000000000e+01   0.00000000000000e+00
-  8.70000000000000e+01  3.90000000000000e+01   0.00000000000000e+00
-  8.70000000000000e+01  4.50000000000000e+01   0.00000000000000e+00
-  8.70000000000000e+01  5.10000000000000e+01   0.00000000000000e+00
-  8.70000000000000e+01  5.70000000000000e+01   0.00000000000000e+00
-  8.70000000000000e+01  6.30000000000000e+01   0.00000000000000e+00
+  8.70000000000000e+01  3.90000000000000e+01   1.21234460133012e-09
+  8.70000000000000e+01  4.50000000000000e+01   8.10427599524741e-06
+  8.70000000000000e+01  5.10000000000000e+01   1.81724268381599e-05
+  8.70000000000000e+01  5.70000000000000e+01   1.36697471295155e-08
+  8.70000000000000e+01  6.30000000000000e+01   3.44953251010560e-15
   8.70000000000000e+01  6.90000000000000e+01   0.00000000000000e+00
   8.70000000000000e+01  7.50000000000000e+01   0.00000000000000e+00
   8.70000000000000e+01  8.10000000000000e+01   0.00000000000000e+00
@@ -473,11 +473,11 @@
   9.30000000000000e+01  2.10000000000000e+01   0.00000000000000e+00
   9.30000000000000e+01  2.70000000000000e+01   0.00000000000000e+00
   9.30000000000000e+01  3.30000000000000e+01   0.00000000000000e+00
-  9.30000000000000e+01  3.90000000000000e+01   7.06286211256045e-08
-  9.30000000000000e+01  4.50000000000000e+01   1.25339565223964e-01
-  9.30000000000000e+01  5.10000000000000e+01   2.12775560934505e-01
-  9.30000000000000e+01  5.70000000000000e+01   1.26602051538016e-04
-  9.30000000000000e+01  6.30000000000000e+01   3.19354028982607e-11
+  9.30000000000000e+01  3.90000000000000e+01   1.12290463828001e-05
+  9.30000000000000e+01  4.50000000000000e+01   1.11964002701818e-01
+  9.30000000000000e+01  5.10000000000000e+01   2.06215190500265e-01
+  9.30000000000000e+01  5.70000000000000e+01   1.26547888467160e-04
+  9.30000000000000e+01  6.30000000000000e+01   3.19330906977307e-11
   9.30000000000000e+01  6.90000000000000e+01   0.00000000000000e+00
   9.30000000000000e+01  7.50000000000000e+01   0.00000000000000e+00
   9.30000000000000e+01  8.10000000000000e+01   0.00000000000000e+00
@@ -504,11 +504,11 @@
   9.90000000000000e+01  2.10000000000000e+01   0.00000000000000e+00
   9.90000000000000e+01  2.70000000000000e+01   0.00000000000000e+00
   9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00
-  9.90000000000000e+01  3.90000000000000e+01   6.73958519702756e-07
-  9.90000000000000e+01  4.50000000000000e+01   3.71310304922312e+00
-  9.90000000000000e+01  5.10000000000000e+01   5.94746288126825e+00
-  9.90000000000000e+01  5.70000000000000e+01   3.93472003298820e-04
-  9.90000000000000e+01  6.30000000000000e+01   9.91738690399297e-11
+  9.90000000000000e+01  3.90000000000000e+01   3.49355008794894e-05
+  9.90000000000000e+01  4.50000000000000e+01   3.78591022674740e+00
+  9.90000000000000e+01  5.10000000000000e+01   5.89452933491047e+00
+  9.90000000000000e+01  5.70000000000000e+01   3.93030475734827e-04
+  9.90000000000000e+01  6.30000000000000e+01   9.91666886123391e-11
   9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00
   9.90000000000000e+01  7.50000000000000e+01   0.00000000000000e+00
   9.90000000000000e+01  8.10000000000000e+01   0.00000000000000e+00
@@ -535,11 +535,11 @@
   1.05000000000000e+02  2.10000000000000e+01   0.00000000000000e+00
   1.05000000000000e+02  2.70000000000000e+01   0.00000000000000e+00
   1.05000000000000e+02  3.30000000000000e+01   0.00000000000000e+00
-  1.05000000000000e+02  3.90000000000000e+01   7.99154381457524e-12
-  1.05000000000000e+02  4.50000000000000e+01   2.48409599385403e-04
-  1.05000000000000e+02  5.10000000000000e+01   5.49305271292608e-04
-  1.05000000000000e+02  5.70000000000000e+01   4.09423131846783e-07
-  1.05000000000000e+02  6.30000000000000e+01   1.03315684716636e-13
+  1.05000000000000e+02  3.90000000000000e+01   3.63080224237062e-08
+  1.05000000000000e+02  4.50000000000000e+01   2.43683504127099e-04
+  1.05000000000000e+02  5.10000000000000e+01   5.45081037084894e-04
+  1.05000000000000e+02  5.70000000000000e+01   4.09388052743819e-07
+  1.05000000000000e+02  6.30000000000000e+01   1.03308204410558e-13
   1.05000000000000e+02  6.90000000000000e+01   0.00000000000000e+00
   1.05000000000000e+02  7.50000000000000e+01   0.00000000000000e+00
   1.05000000000000e+02  8.10000000000000e+01   0.00000000000000e+00
@@ -566,11 +566,11 @@
   1.11000000000000e+02  2.10000000000000e+01   0.00000000000000e+00
   1.11000000000000e+02  2.70000000000000e+01   0.00000000000000e+00
   1.11000000000000e+02  3.30000000000000e+01   0.00000000000000e+00
-  1.11000000000000e+02  3.90000000000000e+01   1.17753352098079e-22
-  1.11000000000000e+02  4.50000000000000e+01   8.48228733787185e-11
-  1.11000000000000e+02  5.10000000000000e+01   1.90205991649934e-10
-  1.11000000000000e+02  5.70000000000000e+01   1.43080234155560e-13
-  1.11000000000000e+02  6.30000000000000e+01   3.61060022433493e-20
+  1.11000000000000e+02  3.90000000000000e+01   1.26886020527247e-14
+  1.11000000000000e+02  4.50000000000000e+01   8.48166483991292e-11
+  1.11000000000000e+02  5.10000000000000e+01   1.90192146266373e-10
+  1.11000000000000e+02  5.70000000000000e+01   1.43069874718034e-13
+  1.11000000000000e+02  6.30000000000000e+01   3.61033880812416e-20
   1.11000000000000e+02  6.90000000000000e+01   0.00000000000000e+00
   1.11000000000000e+02  7.50000000000000e+01   0.00000000000000e+00
   1.11000000000000e+02  8.10000000000000e+01   0.00000000000000e+00
@@ -597,11 +597,11 @@
   1.17000000000000e+02  2.10000000000000e+01   0.00000000000000e+00
   1.17000000000000e+02  2.70000000000000e+01   0.00000000000000e+00
   1.17000000000000e+02  3.30000000000000e+01   0.00000000000000e+00
-  1.17000000000000e+02  3.90000000000000e+01   0.00000000000000e+00
-  1.17000000000000e+02  4.50000000000000e+01   0.00000000000000e+00
-  1.17000000000000e+02  5.10000000000000e+01   0.00000000000000e+00
-  1.17000000000000e+02  5.70000000000000e+01   0.00000000000000e+00
-  1.17000000000000e+02  6.30000000000000e+01   0.00000000000000e+00
+  1.17000000000000e+02  3.90000000000000e+01   1.48754827366340e-24
+  1.17000000000000e+02  4.50000000000000e+01   9.94347982239670e-21
+  1.17000000000000e+02  5.10000000000000e+01   2.22971764190144e-20
+  1.17000000000000e+02  5.70000000000000e+01   1.67727968980707e-23
+  1.17000000000000e+02  6.30000000000000e+01   4.23258073589891e-30
   1.17000000000000e+02  6.90000000000000e+01   0.00000000000000e+00
   1.17000000000000e+02  7.50000000000000e+01   0.00000000000000e+00
   1.17000000000000e+02  8.10000000000000e+01   0.00000000000000e+00
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
index cd2bec34f..56c355eec 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.grad
@@ -442,11 +442,11 @@
   8.70000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  8.70000000000000e+01  3.90000000000000e+01   1.84451880350695e-02  2.26203631992998e-02
+  8.70000000000000e+01  4.50000000000000e+01   1.84605517009161e-02  2.25664623514287e-02
+  8.70000000000000e+01  5.10000000000000e+01   1.84511267930473e-02  2.25995280618071e-02
+  8.70000000000000e+01  5.70000000000000e+01   1.84451718789950e-02  2.26204198801807e-02
+  8.70000000000000e+01  6.30000000000000e+01   1.84451708831774e-02  2.26204233738400e-02
   8.70000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -473,11 +473,11 @@
   9.30000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  3.90000000000000e+01   3.39049431475617e-01 -1.10218841505446e+00
-  9.30000000000000e+01  4.50000000000000e+01   1.47144272042217e-01 -4.28907844572324e-01
-  9.30000000000000e+01  5.10000000000000e+01   8.55572527479505e-02 -2.12835782689444e-01
-  9.30000000000000e+01  5.70000000000000e+01   1.85692462439322e-02  2.21851170489947e-02
-  9.30000000000000e+01  6.30000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
+  9.30000000000000e+01  3.90000000000000e+01   1.86194277951310e-02  2.20090721901135e-02
+  9.30000000000000e+01  4.50000000000000e+01   1.23265211461450e-01 -3.45275844014447e-01
+  9.30000000000000e+01  5.10000000000000e+01   6.83658729222914e-02 -1.53952604553730e-01
+  9.30000000000000e+01  5.70000000000000e+01   1.84552932058914e-02  2.25849109002855e-02
+  9.30000000000000e+01  6.30000000000000e+01   1.84451708839081e-02  2.26204233712764e-02
   9.30000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -504,11 +504,11 @@
   9.90000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  3.90000000000000e+01   3.39049431475617e-01 -1.10218841505446e+00
-  9.90000000000000e+01  4.50000000000000e+01   3.68331735627635e-01 -1.42858926068857e+00
-  9.90000000000000e+01  5.10000000000000e+01   1.45244118197857e-01 -4.30873653411607e-01
-  9.90000000000000e+01  5.70000000000000e+01   1.88261181776685e-02  2.12839068751910e-02
-  9.90000000000000e+01  6.30000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
+  9.90000000000000e+01  3.90000000000000e+01   1.92086067388805e-02  1.99420365663918e-02
+  9.90000000000000e+01  4.50000000000000e+01   3.63532629354148e-01 -1.40805108682020e+00
+  9.90000000000000e+01  5.10000000000000e+01   1.46634813409451e-01 -4.35331593634854e-01
+  9.90000000000000e+01  5.70000000000000e+01   1.84895946618938e-02  2.24645699870217e-02
+  9.90000000000000e+01  6.30000000000000e+01   1.84451708863848e-02  2.26204233625873e-02
   9.90000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -535,11 +535,11 @@
   1.05000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  3.90000000000000e+01   3.39049431475617e-01 -1.10218841505446e+00
-  1.05000000000000e+02  4.50000000000000e+01   2.57927670760500e-02 -3.15790260246852e-03
-  1.05000000000000e+02  5.10000000000000e+01   2.13866017520650e-02  1.23006995097939e-02
-  1.05000000000000e+02  5.70000000000000e+01   1.84495120239688e-02  2.26051929039702e-02
-  1.05000000000000e+02  6.30000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
+  1.05000000000000e+02  3.90000000000000e+01   1.84466211751431e-02  2.26153352674341e-02
+  1.05000000000000e+02  4.50000000000000e+01   1.97405217862844e-02  1.80759017291014e-02
+  1.05000000000000e+02  5.10000000000000e+01   1.89479993881184e-02  2.08563337918451e-02
+  1.05000000000000e+02  5.70000000000000e+01   1.84452550856925e-02  2.26201279634216e-02
+  1.05000000000000e+02  6.30000000000000e+01   1.84451708831834e-02  2.26204233738189e-02
   1.05000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -566,10 +566,10 @@
   1.11000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  3.90000000000000e+01   3.39049431475617e-01 -1.10218841505446e+00
-  1.11000000000000e+02  4.50000000000000e+01   1.84454879445014e-02  2.26193109950496e-02
-  1.11000000000000e+02  5.10000000000000e+01   1.84452960504569e-02  2.26199842366245e-02
-  1.11000000000000e+02  5.70000000000000e+01   1.84451710662144e-02  2.26204227316723e-02
+  1.11000000000000e+02  3.90000000000000e+01   1.84451708843641e-02  2.26204233696766e-02
+  1.11000000000000e+02  4.50000000000000e+01   1.84451719474743e-02  2.26204196399325e-02
+  1.11000000000000e+02  5.10000000000000e+01   1.84451712952926e-02  2.26204219280027e-02
+  1.11000000000000e+02  5.70000000000000e+01   1.84451708832462e-02  2.26204233735985e-02
   1.11000000000000e+02  6.30000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
   1.11000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
@@ -597,11 +597,11 @@
   1.17000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  1.17000000000000e+02  3.90000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
+  1.17000000000000e+02  4.50000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
+  1.17000000000000e+02  5.10000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
+  1.17000000000000e+02  5.70000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
+  1.17000000000000e+02  6.30000000000000e+01   1.84451708831773e-02  2.26204233738403e-02
   1.17000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
index 34b3b7f3d..7a60e77e2 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   3.08837237128793e+00
-  0.00000000000000e+00  6.00000000000000e+00   3.08837237128793e+00
-  0.00000000000000e+00  1.20000000000000e+01   3.08396953857684e+00
-  0.00000000000000e+00  1.80000000000000e+01   3.07101323022492e+00
-  0.00000000000000e+00  2.40000000000000e+01   3.05024420827799e+00
-  0.00000000000000e+00  3.00000000000000e+01   3.02283307112130e+00
-  0.00000000000000e+00  3.60000000000000e+01   2.99028396985864e+00
-  0.00000000000000e+00  4.20000000000000e+01   2.95430637102813e+00
-  0.00000000000000e+00  4.80000000000000e+01   2.91666455288890e+00
-  0.00000000000000e+00  5.40000000000000e+01   2.87902607659791e+00
-  0.00000000000000e+00  6.00000000000000e+01   2.84283338048674e+00
-  0.00000000000000e+00  6.60000000000000e+01   2.80921642113953e+00
-  0.00000000000000e+00  7.20000000000000e+01   2.77895282082111e+00
-  0.00000000000000e+00  7.80000000000000e+01   2.75247610920012e+00
-  0.00000000000000e+00  8.40000000000000e+01   2.72991878598445e+00
-  0.00000000000000e+00  9.00000000000000e+01   2.71117624697878e+00
-  0.00000000000000e+00  9.60000000000000e+01   2.69597536035749e+00
-  0.00000000000000e+00  1.02000000000000e+02   2.68393855858709e+00
-  0.00000000000000e+00  1.08000000000000e+02   2.67463724924864e+00
-  0.00000000000000e+00  1.14000000000000e+02   2.66763348065143e+00
-  0.00000000000000e+00  1.20000000000000e+02   2.66250705146709e+00
-  0.00000000000000e+00  1.26000000000000e+02   2.65887455309212e+00
-  0.00000000000000e+00  1.32000000000000e+02   2.65639696608312e+00
-  0.00000000000000e+00  1.38000000000000e+02   2.65478454380222e+00
-  0.00000000000000e+00  1.44000000000000e+02   2.65379604913190e+00
-  0.00000000000000e+00  1.50000000000000e+02   2.65323568930726e+00
-  0.00000000000000e+00  1.56000000000000e+02   2.65295029722070e+00
-  0.00000000000000e+00  1.62000000000000e+02   2.65282524550345e+00
-  0.00000000000000e+00  1.68000000000000e+02   2.65278126322722e+00
-  0.00000000000000e+00  1.74000000000000e+02   2.65277177164106e+00
-  0.00000000000000e+00  1.80000000000000e+02   2.65277177164106e+00
+  0.00000000000000e+00  0.00000000000000e+00   1.58537007834604e+00
+  0.00000000000000e+00  6.00000000000000e+00   1.58537007834604e+00
+  0.00000000000000e+00  1.20000000000000e+01   1.58405963881386e+00
+  0.00000000000000e+00  1.80000000000000e+01   1.58020886779976e+00
+  0.00000000000000e+00  2.40000000000000e+01   1.57405290404692e+00
+  0.00000000000000e+00  3.00000000000000e+01   1.56596632259948e+00
+  0.00000000000000e+00  3.60000000000000e+01   1.55643522085440e+00
+  0.00000000000000e+00  4.20000000000000e+01   1.54601792141353e+00
+  0.00000000000000e+00  4.80000000000000e+01   1.53529670762747e+00
+  0.00000000000000e+00  5.40000000000000e+01   1.52482499476439e+00
+  0.00000000000000e+00  6.00000000000000e+01   1.51507923398812e+00
+  0.00000000000000e+00  6.60000000000000e+01   1.50642270591784e+00
+  0.00000000000000e+00  7.20000000000000e+01   1.49908877342293e+00
+  0.00000000000000e+00  7.80000000000000e+01   1.49318230713079e+00
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+  1.68000000000000e+02  7.20000000000000e+01   1.79873532152510e+00
+  1.68000000000000e+02  7.80000000000000e+01   1.77166747382173e+00
+  1.68000000000000e+02  8.40000000000000e+01   1.74634799849870e+00
+  1.68000000000000e+02  9.00000000000000e+01   1.72311389582136e+00
+  1.68000000000000e+02  9.60000000000000e+01   1.70214022383377e+00
+  1.68000000000000e+02  1.02000000000000e+02   1.68347127526038e+00
+  1.68000000000000e+02  1.08000000000000e+02   1.66705401433806e+00
+  1.68000000000000e+02  1.14000000000000e+02   1.65277247140237e+00
+  1.68000000000000e+02  1.20000000000000e+02   1.64047475635883e+00
+  1.68000000000000e+02  1.26000000000000e+02   1.62999555716013e+00
+  1.68000000000000e+02  1.32000000000000e+02   1.62116966827165e+00
+  1.68000000000000e+02  1.38000000000000e+02   1.61384315880071e+00
+  1.68000000000000e+02  1.44000000000000e+02   1.60787846634567e+00
+  1.68000000000000e+02  1.50000000000000e+02   1.60315798385295e+00
+  1.68000000000000e+02  1.56000000000000e+02   1.59958539615800e+00
+  1.68000000000000e+02  1.62000000000000e+02   1.59708632919185e+00
+  1.68000000000000e+02  1.68000000000000e+02   1.59560779910539e+00
+  1.68000000000000e+02  1.74000000000000e+02   1.59511845634614e+00
+  1.68000000000000e+02  1.80000000000000e+02   1.59511845634614e+00
 
-  1.74000000000000e+02  0.00000000000000e+00   4.16677789572066e+00
-  1.74000000000000e+02  6.00000000000000e+00   4.16677789572066e+00
-  1.74000000000000e+02  1.20000000000000e+01   4.15593592759190e+00
-  1.74000000000000e+02  1.80000000000000e+01   4.12376462688218e+00
-  1.74000000000000e+02  2.40000000000000e+01   4.07138864390810e+00
-  1.74000000000000e+02  3.00000000000000e+01   4.00083791393172e+00
-  1.74000000000000e+02  3.60000000000000e+01   3.91514980142499e+00
-  1.74000000000000e+02  4.20000000000000e+01   3.81829194846575e+00
-  1.74000000000000e+02  4.80000000000000e+01   3.71482194276371e+00
-  1.74000000000000e+02  5.40000000000000e+01   3.60934437447474e+00
-  1.74000000000000e+02  6.00000000000000e+01   3.50596456092805e+00
-  1.74000000000000e+02  6.60000000000000e+01   3.40791515162084e+00
-  1.74000000000000e+02  7.20000000000000e+01   3.31741670558393e+00
-  1.74000000000000e+02  7.80000000000000e+01   3.23573078455019e+00
-  1.74000000000000e+02  8.40000000000000e+01   3.16332597975964e+00
-  1.74000000000000e+02  9.00000000000000e+01   3.10008528300922e+00
-  1.74000000000000e+02  9.60000000000000e+01   3.04550186296039e+00
-  1.74000000000000e+02  1.02000000000000e+02   2.99884621019399e+00
-  1.74000000000000e+02  1.08000000000000e+02   2.95928946447872e+00
-  1.74000000000000e+02  1.14000000000000e+02   2.92598994873713e+00
-  1.74000000000000e+02  1.20000000000000e+02   2.89814758634563e+00
-  1.74000000000000e+02  1.26000000000000e+02   2.87503597669472e+00
-  1.74000000000000e+02  1.32000000000000e+02   2.85601713705398e+00
-  1.74000000000000e+02  1.38000000000000e+02   2.84054593146891e+00
-  1.74000000000000e+02  1.44000000000000e+02   2.82816812902079e+00
-  1.74000000000000e+02  1.50000000000000e+02   2.81851421375000e+00
-  1.74000000000000e+02  1.56000000000000e+02   2.81129361378861e+00
-  1.74000000000000e+02  1.62000000000000e+02   2.80628736961894e+00
-  1.74000000000000e+02  1.68000000000000e+02   2.80334343976144e+00
-  1.74000000000000e+02  1.74000000000000e+02   2.80237217189174e+00
-  1.74000000000000e+02  1.80000000000000e+02   2.80237217189174e+00
+  1.74000000000000e+02  0.00000000000000e+00   2.01098216772827e+00
+  1.74000000000000e+02  6.00000000000000e+00   2.01098216772827e+00
+  1.74000000000000e+02  1.20000000000000e+01   2.00881195531897e+00
+  1.74000000000000e+02  1.80000000000000e+01   2.00231735828179e+00
+  1.74000000000000e+02  2.40000000000000e+01   1.99156006863318e+00
+  1.74000000000000e+02  3.00000000000000e+01   1.97668231760572e+00
+  1.74000000000000e+02  3.60000000000000e+01   1.95795328241151e+00
+  1.74000000000000e+02  4.20000000000000e+01   1.93580846656394e+00
+  1.74000000000000e+02  4.80000000000000e+01   1.91086320120488e+00
+  1.74000000000000e+02  5.40000000000000e+01   1.88388673108478e+00
+  1.74000000000000e+02  6.00000000000000e+01   1.85573771578237e+00
+  1.74000000000000e+02  6.60000000000000e+01   1.82728142307292e+00
+  1.74000000000000e+02  7.20000000000000e+01   1.79931287586058e+00
+  1.74000000000000e+02  7.80000000000000e+01   1.77249985137311e+00
+  1.74000000000000e+02  8.40000000000000e+01   1.74735191307938e+00
+  1.74000000000000e+02  9.00000000000000e+01   1.72421186481008e+00
+  1.74000000000000e+02  9.60000000000000e+01   1.70326821517724e+00
+  1.74000000000000e+02  1.02000000000000e+02   1.68458066066604e+00
+  1.74000000000000e+02  1.08000000000000e+02   1.66811224845891e+00
+  1.74000000000000e+02  1.14000000000000e+02   1.65376006070484e+00
+  1.74000000000000e+02  1.20000000000000e+02   1.64138339564708e+00
+  1.74000000000000e+02  1.26000000000000e+02   1.63082422070996e+00
+  1.74000000000000e+02  1.32000000000000e+02   1.62192299924127e+00
+  1.74000000000000e+02  1.38000000000000e+02   1.61452877238544e+00
+  1.74000000000000e+02  1.44000000000000e+02   1.60850580324700e+00
+  1.74000000000000e+02  1.50000000000000e+02   1.60373736476542e+00
+  1.74000000000000e+02  1.56000000000000e+02   1.60012749914013e+00
+  1.74000000000000e+02  1.62000000000000e+02   1.59760186498743e+00
+  1.74000000000000e+02  1.68000000000000e+02   1.59610753623157e+00
+  1.74000000000000e+02  1.74000000000000e+02   1.59561284169639e+00
+  1.74000000000000e+02  1.80000000000000e+02   1.59561284169639e+00
 
-  1.80000000000000e+02  0.00000000000000e+00   4.16677789572066e+00
-  1.80000000000000e+02  6.00000000000000e+00   4.16677789572066e+00
-  1.80000000000000e+02  1.20000000000000e+01   4.15593592759190e+00
-  1.80000000000000e+02  1.80000000000000e+01   4.12376462688218e+00
-  1.80000000000000e+02  2.40000000000000e+01   4.07138864390810e+00
-  1.80000000000000e+02  3.00000000000000e+01   4.00083791393172e+00
-  1.80000000000000e+02  3.60000000000000e+01   3.91514980142499e+00
-  1.80000000000000e+02  4.20000000000000e+01   3.81829194846575e+00
-  1.80000000000000e+02  4.80000000000000e+01   3.71482194276371e+00
-  1.80000000000000e+02  5.40000000000000e+01   3.60934437447474e+00
-  1.80000000000000e+02  6.00000000000000e+01   3.50596456092805e+00
-  1.80000000000000e+02  6.60000000000000e+01   3.40791515162084e+00
-  1.80000000000000e+02  7.20000000000000e+01   3.31741670558393e+00
-  1.80000000000000e+02  7.80000000000000e+01   3.23573078455019e+00
-  1.80000000000000e+02  8.40000000000000e+01   3.16332597975964e+00
-  1.80000000000000e+02  9.00000000000000e+01   3.10008528300922e+00
-  1.80000000000000e+02  9.60000000000000e+01   3.04550186296039e+00
-  1.80000000000000e+02  1.02000000000000e+02   2.99884621019399e+00
-  1.80000000000000e+02  1.08000000000000e+02   2.95928946447872e+00
-  1.80000000000000e+02  1.14000000000000e+02   2.92598994873713e+00
-  1.80000000000000e+02  1.20000000000000e+02   2.89814758634563e+00
-  1.80000000000000e+02  1.26000000000000e+02   2.87503597669472e+00
-  1.80000000000000e+02  1.32000000000000e+02   2.85601713705398e+00
-  1.80000000000000e+02  1.38000000000000e+02   2.84054593146891e+00
-  1.80000000000000e+02  1.44000000000000e+02   2.82816812902079e+00
-  1.80000000000000e+02  1.50000000000000e+02   2.81851421375000e+00
-  1.80000000000000e+02  1.56000000000000e+02   2.81129361378861e+00
-  1.80000000000000e+02  1.62000000000000e+02   2.80628736961894e+00
-  1.80000000000000e+02  1.68000000000000e+02   2.80334343976144e+00
-  1.80000000000000e+02  1.74000000000000e+02   2.80237217189174e+00
-  1.80000000000000e+02  1.80000000000000e+02   2.80237217189174e+00
+  1.80000000000000e+02  0.00000000000000e+00   2.01098216772827e+00
+  1.80000000000000e+02  6.00000000000000e+00   2.01098216772827e+00
+  1.80000000000000e+02  1.20000000000000e+01   2.00881195531897e+00
+  1.80000000000000e+02  1.80000000000000e+01   2.00231735828179e+00
+  1.80000000000000e+02  2.40000000000000e+01   1.99156006863318e+00
+  1.80000000000000e+02  3.00000000000000e+01   1.97668231760572e+00
+  1.80000000000000e+02  3.60000000000000e+01   1.95795328241151e+00
+  1.80000000000000e+02  4.20000000000000e+01   1.93580846656394e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.91086320120488e+00
+  1.80000000000000e+02  5.40000000000000e+01   1.88388673108478e+00
+  1.80000000000000e+02  6.00000000000000e+01   1.85573771578237e+00
+  1.80000000000000e+02  6.60000000000000e+01   1.82728142307292e+00
+  1.80000000000000e+02  7.20000000000000e+01   1.79931287586058e+00
+  1.80000000000000e+02  7.80000000000000e+01   1.77249985137311e+00
+  1.80000000000000e+02  8.40000000000000e+01   1.74735191307938e+00
+  1.80000000000000e+02  9.00000000000000e+01   1.72421186481008e+00
+  1.80000000000000e+02  9.60000000000000e+01   1.70326821517724e+00
+  1.80000000000000e+02  1.02000000000000e+02   1.68458066066604e+00
+  1.80000000000000e+02  1.08000000000000e+02   1.66811224845891e+00
+  1.80000000000000e+02  1.14000000000000e+02   1.65376006070484e+00
+  1.80000000000000e+02  1.20000000000000e+02   1.64138339564708e+00
+  1.80000000000000e+02  1.26000000000000e+02   1.63082422070996e+00
+  1.80000000000000e+02  1.32000000000000e+02   1.62192299924127e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.61452877238544e+00
+  1.80000000000000e+02  1.44000000000000e+02   1.60850580324700e+00
+  1.80000000000000e+02  1.50000000000000e+02   1.60373736476542e+00
+  1.80000000000000e+02  1.56000000000000e+02   1.60012749914013e+00
+  1.80000000000000e+02  1.62000000000000e+02   1.59760186498743e+00
+  1.80000000000000e+02  1.68000000000000e+02   1.59610753623157e+00
+  1.80000000000000e+02  1.74000000000000e+02   1.59561284169639e+00
+  1.80000000000000e+02  1.80000000000000e+02   1.59561284169639e+00
diff --git a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/namd-version.txt b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/namd-version.txt
index 281dd1ac9..c385e9c7a 100644
--- a/namd/tests/library/010_ter_angle_dihedral_kernel_grid/namd-version.txt
+++ b/namd/tests/library/010_ter_angle_dihedral_kernel_grid/namd-version.txt
@@ -1,3 +1,3 @@
 Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
-colvars: Initializing the collective variables module, version 2025-12-05.
+colvars: Initializing the collective variables module, version 2026-01-22.
 colvars: Using NAMD interface, version "2025-11-14".
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
index a232ed539..ecabbc422 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.out
@@ -248,8 +248,8 @@ colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
 colvars:   # KernelReductionSpeed = 1 [default]
 colvars:   # VarianceBasedKernelSize = off [default]
+colvars:   # VarianceDirectional = off [default]
 colvars:   # smoothing = 2
-colvars:   Kernel version of abf is in use
 colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
 colvars:   # UIestimator = off [default]
@@ -313,19 +313,12 @@ colvars: Re-initialized atom group for variable "dihedral":0/1. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars:   Initializing extended coordinate to colvar value.
-colvars:   cutoff : 7
-colvars:   cutoff : 6
-colvars:   cutoff : 6
-colvars:   cutoff : 5
-colvars:   cutoff : 4
-colvars:   Integrated in 114 steps, error: 8.41912e-07
-colvars:   Integrated in 99 steps, error: 9.70968e-07
-colvars:   Integrated in 1 steps, error: 5.50133e-07
-colvars:   Integrated in 1 steps, error: 7.42262e-07
-colvars:   cutoff : 3
-colvars:   cutoff : 1
-colvars:   Integrated in 105 steps, error: 8.44313e-07
-colvars:   Integrated in 99 steps, error: 8.40713e-07
-colvars:   Integrated in 1 steps, error: 5.56156e-07
-colvars:   Integrated in 1 steps, error: 5.78382e-07
+colvars:   Integrated in 114 steps, error: 8.34441e-07
+colvars:   Integrated in 107 steps, error: 7.38589e-07
+colvars:   Integrated in 1 steps, error: 5.45281e-07
+colvars:   Integrated in 1 steps, error: 5.11711e-07
+colvars:   Integrated in 105 steps, error: 8.55967e-07
+colvars:   Integrated in 104 steps, error: 7.76634e-07
+colvars:   Integrated in 1 steps, error: 5.63832e-07
+colvars:   Integrated in 1 steps, error: 5.5444e-07
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
index 4617ca07b..19e1710bf 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.state.stripped
@@ -5,14 +5,14 @@ configuration {
 
 colvar {
   name angle
-  x       96.898954476438
-  extended_x       96.849932162673
-  extended_v   3.0007065092833e-05
+  x       96.898954476435
+  extended_x       96.849932162652
+  extended_v   3.0007031795685e-05
 }
 
 colvar {
   name dihedral
-  x       47.638975708281
+  x       47.638975757591
 }
 
 abf {
@@ -52,69 +52,69 @@ samples
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
+ 1.9404106718772e-14 6.7583986936637e-13 1.4277320903499e-11 1.8293735387027e-10 1.4217093635741e-09 6.7014998728613e-09 1.9159579031978e-08 3.3224057574826e-08
+ 3.4943961466532e-08 2.2291760269542e-08 8.6252034728329e-09 2.0241705097768e-09 2.8812278006722e-10 2.4874872243976e-11 1.3025574292869e-12 4.1370013317448e-14
+ 7.9694288960127e-16 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 6.8973480985427e-13 2.4816038361846e-11
+ 5.3517733129043e-10 7.0441348246027e-09 5.6470434941405e-08 2.7457823666216e-07 8.0520119118297e-07 1.4161614247421e-06 1.488650955327e-06 9.354132103091e-07
+ 3.526433239314e-07 8.0213366518585e-08 1.1070557584407e-08 9.3079771976044e-10 4.7768202919491e-11 1.4964081612094e-12 2.8327985430633e-14 0
  0 0 0 0 0 0 0 0
+ 0 0 0 0 1.4870425447012e-11 5.4661043297403e-10 1.1950001020323e-08 1.6015506493548e-07
+ 1.3118043154155e-06 6.5228690970478e-06 1.9497699144649e-05 3.4672323360884e-05 3.643214903809e-05 2.2625654267395e-05 8.3647387700244e-06 1.8603884382044e-06
+ 2.513393568397e-07 2.0760051414714e-08 1.0512998512037e-09 3.26364587791e-11 6.1074080848447e-13 0 0 0
  0 0 0 0 0 0 0 0
+ 0 0 1.9445423332529e-10 7.3543234462581e-09 1.6377347667311e-07 2.2507618533437e-06 1.902043424756e-05 9.7880305093807e-05
+ 0.00030177971110119 0.00054674921905764 0.00057411923551687 0.00034958322863808 0.00012523342297659 2.6912856020218e-05 3.5252322988055e-06 2.8407554567512e-07
+ 1.4129183361314e-08 4.3336364046502e-10 7.986397974792e-12 0 0 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 2.4023286451898e-11
- 5.0749916567072e-10 6.5026593635237e-09 5.0535833768594e-08 2.382103489308e-07 6.8104306396504e-07 1.1809765721024e-06 1.2421119767048e-06 7.923790334748e-07
- 3.0658998251766e-07 7.1950812889217e-08 1.0241562228878e-08 8.8419788245351e-10 4.630047983577e-11 1.4705312981545e-12 2.8327993346478e-14 0
+ 1.5422833484483e-09 6.0328506067082e-08 1.3740685690337e-06 1.9499649208183e-05 0.00017195815038473 0.00093124774928259 0.0030202675119957 0.005655683517043
+ 0.0059322777617031 0.0034890777059463 0.0011875256355466 0.00024255677081659 3.046409952977e-05 2.378930740034e-06 1.1575458756393e-07 3.4997598647714e-09
+ 6.3342866853397e-11 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 7.4193130504251e-09 3.0046871136428e-07
+ 7.0118606828543e-06 0.00010321435491491 0.00095984278309057 0.0055868908993196 0.019705969494891 0.039322503634545 0.041166851769563 0.022665656691994
+ 0.0070913695158505 0.0013486960649947 0.00016078705355508 1.211511153764e-05 5.7576756409682e-07 1.7149801111457e-08 3.0471739137272e-10 0
  0 0 0 0 0 0 0 0
- 0 0 0 0 0 5.1793310279736e-10 1.1949944965178e-08 1.601491745472e-07
- 1.3115676494462e-06 6.5190707707993e-06 1.9473229453861e-05 3.4608998125857e-05 3.6366307370453e-05 2.2598150076076e-05 8.3601234694723e-06 1.8600776003228e-06
- 2.5133100058059e-07 2.0759966165045e-08 1.051299767577e-09 3.2636468230105e-11 6.1074097914712e-13 0 0 0
+ 0 0 0 0 2.1647910391102e-08 9.031066541748e-07 2.1540294354374e-05 0.00032833364914979
+ 0.0032294841300953 0.020569123199362 0.082979238787866 0.19124723412566 0.19946114656187 0.094806822544338 0.025958838280643 0.0045193183435214
+ 0.00051007004363039 3.714984247038e-05 1.7286869082318e-06 5.082943803724e-08 8.8909778280202e-10 0 0 0
  0 0 0 0 0 0 0 0
- 0 0 0 6.7727910527593e-09 1.6376702653914e-07 2.2507624438483e-06 1.9020400672394e-05 9.7878174664131e-05
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- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
- 0 0 0 0 0 0 0 0
+ 0 0.02262042337384 -0.009523697587597 0.021353040144734 -0.01547042008016 0.020561669326216 -0.023083318308135 0.019548569167345
+ -0.031663031735714 0.018406808332477 -0.039987720796446 0.017298985325073 -0.046585475084109 0.016420977276515 -0.050151503684866 0.015946421590392
+ -0.049942394587917 0.015974249160523 -0.046002372304434 0.016498574730341 -0.03914986928201 0.017410483926127 -0.030728378010142 0.018531189062327
+ -0.022201698198488 0.019665892353128 -0.014744726112022 0.020658242359559 -0.0089943030696062 0.021423490274793 -0.0050390807599965 0.021949838615495
+ 0 0.02262042337384 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
  0 0 0 0 0 0 0 0
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
index cf476e26e..673a6ef8a 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.colvars.traj
@@ -1,12 +1,12 @@
 # step         angle                 r_angle               ft_angle              fa_angle               dihedral              ft_dihedral           fa_dihedral           
            0    9.68498695196423e+01  9.68498695196423e+01  0.00000000000000e+00  0.00000000000000e+00   4.86056572577460e+01  0.00000000000000e+00  0.00000000000000e+00 
-           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  1.67516720965912e-03 
-           2    9.68757080849052e+01  9.68498715581250e+01  2.49737348332149e+00 -6.97321911231800e-02   4.83725773562964e+01  8.82941303621383e-02 -5.68299571118043e-03 
-           3    9.68756317763437e+01  9.68498797983488e+01  2.23104638058753e+00 -3.27658564588647e-01   4.82564543905404e+01  2.14023586140745e-01 -2.77577090537933e-02 
-           4    9.68568916219469e+01  9.68498935789423e+01  4.93088490589736e-02 -6.46013554761570e-01   4.81505930066703e+01  3.58733022501128e-01 -7.58450249743170e-02 
-           5    9.68299170718249e+01  9.68499074819846e+01 -2.74771156900299e+00 -7.61473411219074e-01   4.80517329696131e+01  5.10401202947308e-01 -1.73192535931340e-01 
-           6    9.68210686176677e+01  9.68499145616200e+01 -3.11289381721205e+00 -2.46773806792846e-01   4.79520686886600e+01  6.47863639060932e-01 -3.67249249161301e-01 
-           7    9.68405525782122e+01  9.68499139109891e+01 -1.39281924913775e-01  7.90855887202567e-01   4.78577359479676e+01  7.27155831715300e-01 -6.91462114673704e-01 
-           8    9.68625534534979e+01  9.68499129144788e+01  2.11056294304445e+00  8.54604674347574e-01   4.77770588504610e+01  6.60300661407942e-01 -9.93679120518940e-01 
-           9    9.68915896722910e+01  9.68499171591408e+01  4.33247975774375e+00  1.91917603766225e-01   4.77008249190753e+01  5.94923052241455e-01 -1.18047658894341e+00 
-          10    9.68989544764383e+01  9.68499321626734e+01  4.02747695027400e+00 -8.43358085373139e-01   4.76389757082810e+01  6.44595448402143e-01 -1.33450708288117e+00 
+           1    9.68581311788645e+01  9.68498695196423e+01  8.20874742571099e-01  0.00000000000000e+00   4.84876896364246e+01 -2.26204233738403e-02  1.67516674155809e-03 
+           2    9.68757080849052e+01  9.68498715581250e+01  2.49737361084021e+00 -6.97320636044573e-02   4.83725773562926e+01  8.82941298940373e-02 -5.68298272346539e-03 
+           3    9.68756317763437e+01  9.68498797983491e+01  2.23104663969631e+00 -3.27658305448799e-01   4.82564543906377e+01  2.14023599133576e-01 -2.77576848017551e-02 
+           4    9.68568916219472e+01  9.68498935789436e+01  4.93094342547328e-02 -6.46012969465560e-01   4.81505930070636e+01  3.58733046621327e-01 -7.58449514407812e-02 
+           5    9.68299170718263e+01  9.68499074819883e+01 -2.74771077211591e+00 -7.61472614097606e-01   4.80517329708934e+01  5.10401275951553e-01 -1.73192283727840e-01 
+           6    9.68210686176720e+01  9.68499145616280e+01 -3.11289392163295e+00 -2.46773910839570e-01   4.79520686928592e+01  6.47863889551752e-01 -3.67248657355230e-01 
+           7    9.68405525782225e+01  9.68499139110014e+01 -1.39285988908133e-01  7.90851823403063e-01   4.78577359598432e+01  7.27156417930913e-01 -6.91461319409257e-01 
+           8    9.68625534535155e+01  9.68499129144850e+01  2.11056084913613e+00  8.54602579306850e-01   4.77770588763285e+01  6.60301440929507e-01 -9.93679197270466e-01 
+           9    9.68915896723066e+01  9.68499171591359e+01  4.33247754715795e+00  1.91915391142927e-01   4.77008249579671e+01  5.94922941381770e-01 -1.18047684935421e+00 
+          10    9.68989544764352e+01  9.68499321626518e+01  4.02747434624244e+00 -8.43360691231808e-01   4.76389757575914e+01  6.44595137246963e-01 -1.33450740603755e+00 
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
index 0460fd4df..5703ea4da 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.count
@@ -250,23 +250,23 @@
   4.50000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   4.50000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  5.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  5.10000000000000e+01  9.00000000000000e+00   0.00000000000000e+00
-  5.10000000000000e+01  1.50000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  2.10000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  2.70000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  3.30000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  3.90000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  4.50000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  5.10000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  5.70000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  6.30000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  6.90000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  7.50000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  8.10000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  8.70000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  9.30000000000000e+01   0.00000000000000e+00
-  5.10000000000000e+01  9.90000000000000e+01   0.00000000000000e+00
+  5.10000000000000e+01  3.00000000000000e+00   1.94041067187724e-14
+  5.10000000000000e+01  9.00000000000000e+00   6.75839869366374e-13
+  5.10000000000000e+01  1.50000000000000e+01   1.42773209034993e-11
+  5.10000000000000e+01  2.10000000000000e+01   1.82937353870273e-10
+  5.10000000000000e+01  2.70000000000000e+01   1.42170936357411e-09
+  5.10000000000000e+01  3.30000000000000e+01   6.70149987286132e-09
+  5.10000000000000e+01  3.90000000000000e+01   1.91595790319785e-08
+  5.10000000000000e+01  4.50000000000000e+01   3.32240575748262e-08
+  5.10000000000000e+01  5.10000000000000e+01   3.49439614665318e-08
+  5.10000000000000e+01  5.70000000000000e+01   2.22917602695422e-08
+  5.10000000000000e+01  6.30000000000000e+01   8.62520347283287e-09
+  5.10000000000000e+01  6.90000000000000e+01   2.02417050977676e-09
+  5.10000000000000e+01  7.50000000000000e+01   2.88122780067222e-10
+  5.10000000000000e+01  8.10000000000000e+01   2.48748722439755e-11
+  5.10000000000000e+01  8.70000000000000e+01   1.30255742928687e-12
+  5.10000000000000e+01  9.30000000000000e+01   4.13700133174480e-14
+  5.10000000000000e+01  9.90000000000000e+01   7.96942889601265e-16
   5.10000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   5.10000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   5.10000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -281,23 +281,23 @@
   5.10000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   5.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  5.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  5.70000000000000e+01  9.00000000000000e+00   2.40232864518985e-11
-  5.70000000000000e+01  1.50000000000000e+01   5.07499165670718e-10
-  5.70000000000000e+01  2.10000000000000e+01   6.50265936352371e-09
-  5.70000000000000e+01  2.70000000000000e+01   5.05358337685938e-08
-  5.70000000000000e+01  3.30000000000000e+01   2.38210348930798e-07
-  5.70000000000000e+01  3.90000000000000e+01   6.81043063965038e-07
-  5.70000000000000e+01  4.50000000000000e+01   1.18097657210237e-06
-  5.70000000000000e+01  5.10000000000000e+01   1.24211197670482e-06
-  5.70000000000000e+01  5.70000000000000e+01   7.92379033474799e-07
-  5.70000000000000e+01  6.30000000000000e+01   3.06589982517659e-07
-  5.70000000000000e+01  6.90000000000000e+01   7.19508128892166e-08
-  5.70000000000000e+01  7.50000000000000e+01   1.02415622288776e-08
-  5.70000000000000e+01  8.10000000000000e+01   8.84197882453508e-10
-  5.70000000000000e+01  8.70000000000000e+01   4.63004798357695e-11
-  5.70000000000000e+01  9.30000000000000e+01   1.47053129815451e-12
-  5.70000000000000e+01  9.90000000000000e+01   2.83279933464776e-14
+  5.70000000000000e+01  3.00000000000000e+00   6.89734809854266e-13
+  5.70000000000000e+01  9.00000000000000e+00   2.48160383618463e-11
+  5.70000000000000e+01  1.50000000000000e+01   5.35177331290428e-10
+  5.70000000000000e+01  2.10000000000000e+01   7.04413482460271e-09
+  5.70000000000000e+01  2.70000000000000e+01   5.64704349414046e-08
+  5.70000000000000e+01  3.30000000000000e+01   2.74578236662162e-07
+  5.70000000000000e+01  3.90000000000000e+01   8.05201191182969e-07
+  5.70000000000000e+01  4.50000000000000e+01   1.41616142474213e-06
+  5.70000000000000e+01  5.10000000000000e+01   1.48865095532697e-06
+  5.70000000000000e+01  5.70000000000000e+01   9.35413210309096e-07
+  5.70000000000000e+01  6.30000000000000e+01   3.52643323931404e-07
+  5.70000000000000e+01  6.90000000000000e+01   8.02133665185851e-08
+  5.70000000000000e+01  7.50000000000000e+01   1.10705575844070e-08
+  5.70000000000000e+01  8.10000000000000e+01   9.30797719760439e-10
+  5.70000000000000e+01  8.70000000000000e+01   4.77682029194905e-11
+  5.70000000000000e+01  9.30000000000000e+01   1.49640816120939e-12
+  5.70000000000000e+01  9.90000000000000e+01   2.83279854306333e-14
   5.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   5.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   5.70000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -312,23 +312,23 @@
   5.70000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   5.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  6.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  6.30000000000000e+01  9.00000000000000e+00   5.17933102797365e-10
-  6.30000000000000e+01  1.50000000000000e+01   1.19499449651780e-08
-  6.30000000000000e+01  2.10000000000000e+01   1.60149174547198e-07
-  6.30000000000000e+01  2.70000000000000e+01   1.31156764944623e-06
-  6.30000000000000e+01  3.30000000000000e+01   6.51907077079931e-06
-  6.30000000000000e+01  3.90000000000000e+01   1.94732294538606e-05
-  6.30000000000000e+01  4.50000000000000e+01   3.46089981258565e-05
-  6.30000000000000e+01  5.10000000000000e+01   3.63663073704527e-05
-  6.30000000000000e+01  5.70000000000000e+01   2.25981500760761e-05
-  6.30000000000000e+01  6.30000000000000e+01   8.36012346947231e-06
-  6.30000000000000e+01  6.90000000000000e+01   1.86007760032282e-06
-  6.30000000000000e+01  7.50000000000000e+01   2.51331000580591e-07
-  6.30000000000000e+01  8.10000000000000e+01   2.07599661650453e-08
-  6.30000000000000e+01  8.70000000000000e+01   1.05129976757697e-09
-  6.30000000000000e+01  9.30000000000000e+01   3.26364682301050e-11
-  6.30000000000000e+01  9.90000000000000e+01   6.10740979147120e-13
+  6.30000000000000e+01  3.00000000000000e+00   1.48704254470120e-11
+  6.30000000000000e+01  9.00000000000000e+00   5.46610432974027e-10
+  6.30000000000000e+01  1.50000000000000e+01   1.19500010203226e-08
+  6.30000000000000e+01  2.10000000000000e+01   1.60155064935484e-07
+  6.30000000000000e+01  2.70000000000000e+01   1.31180431541547e-06
+  6.30000000000000e+01  3.30000000000000e+01   6.52286909704781e-06
+  6.30000000000000e+01  3.90000000000000e+01   1.94976991446486e-05
+  6.30000000000000e+01  4.50000000000000e+01   3.46723233608841e-05
+  6.30000000000000e+01  5.10000000000000e+01   3.64321490380897e-05
+  6.30000000000000e+01  5.70000000000000e+01   2.26256542673950e-05
+  6.30000000000000e+01  6.30000000000000e+01   8.36473877002445e-06
+  6.30000000000000e+01  6.90000000000000e+01   1.86038843820445e-06
+  6.30000000000000e+01  7.50000000000000e+01   2.51339356839705e-07
+  6.30000000000000e+01  8.10000000000000e+01   2.07600514147138e-08
+  6.30000000000000e+01  8.70000000000000e+01   1.05129985120368e-09
+  6.30000000000000e+01  9.30000000000000e+01   3.26364587790998e-11
+  6.30000000000000e+01  9.90000000000000e+01   6.10740808484468e-13
   6.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   6.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   6.30000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -343,23 +343,23 @@
   6.30000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   6.30000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  6.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  6.90000000000000e+01  9.00000000000000e+00   6.77279105275935e-09
-  6.90000000000000e+01  1.50000000000000e+01   1.63767026539137e-07
-  6.90000000000000e+01  2.10000000000000e+01   2.25076244384828e-06
-  6.90000000000000e+01  2.70000000000000e+01   1.90204006723940e-05
-  6.90000000000000e+01  3.30000000000000e+01   9.78781746641307e-05
-  6.90000000000000e+01  3.90000000000000e+01   3.01748646984551e-04
-  6.90000000000000e+01  4.50000000000000e+01   5.46629154604151e-04
-  6.90000000000000e+01  5.10000000000000e+01   5.73995140335109e-04
-  6.90000000000000e+01  5.70000000000000e+01   3.49548934301247e-04
-  6.90000000000000e+01  6.30000000000000e+01   1.25230914431945e-04
-  6.90000000000000e+01  6.90000000000000e+01   2.69128150208311e-05
-  6.90000000000000e+01  7.50000000000000e+01   3.52523329307018e-06
-  6.90000000000000e+01  8.10000000000000e+01   2.84075642396872e-07
-  6.90000000000000e+01  8.70000000000000e+01   1.41291878646691e-08
-  6.90000000000000e+01  9.30000000000000e+01   4.33363769910193e-10
-  6.90000000000000e+01  9.90000000000000e+01   7.98640020647498e-12
+  6.90000000000000e+01  3.00000000000000e+00   1.94454233325286e-10
+  6.90000000000000e+01  9.00000000000000e+00   7.35432344625813e-09
+  6.90000000000000e+01  1.50000000000000e+01   1.63773476673109e-07
+  6.90000000000000e+01  2.10000000000000e+01   2.25076185334371e-06
+  6.90000000000000e+01  2.70000000000000e+01   1.90204342475602e-05
+  6.90000000000000e+01  3.30000000000000e+01   9.78803050938069e-05
+  6.90000000000000e+01  3.90000000000000e+01   3.01779711101194e-04
+  6.90000000000000e+01  4.50000000000000e+01   5.46749219057641e-04
+  6.90000000000000e+01  5.10000000000000e+01   5.74119235516873e-04
+  6.90000000000000e+01  5.70000000000000e+01   3.49583228638083e-04
+  6.90000000000000e+01  6.30000000000000e+01   1.25233422976591e-04
+  6.90000000000000e+01  6.90000000000000e+01   2.69128560202178e-05
+  6.90000000000000e+01  7.50000000000000e+01   3.52523229880551e-06
+  6.90000000000000e+01  8.10000000000000e+01   2.84075545675117e-07
+  6.90000000000000e+01  8.70000000000000e+01   1.41291833613145e-08
+  6.90000000000000e+01  9.30000000000000e+01   4.33363640465016e-10
+  6.90000000000000e+01  9.90000000000000e+01   7.98639797479202e-12
   6.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   6.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   6.90000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -374,23 +374,23 @@
   6.90000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   6.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  7.50000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  7.50000000000000e+01  9.00000000000000e+00   5.37173333003089e-08
-  7.50000000000000e+01  1.50000000000000e+01   1.37378505641821e-06
-  7.50000000000000e+01  2.10000000000000e+01   1.94996090843258e-05
-  7.50000000000000e+01  2.70000000000000e+01   1.71958205440750e-04
-  7.50000000000000e+01  3.30000000000000e+01   9.31247995169952e-04
-  7.50000000000000e+01  3.90000000000000e+01   3.02026639568018e-03
-  7.50000000000000e+01  4.50000000000000e+01   5.65566254488431e-03
-  7.50000000000000e+01  5.10000000000000e+01   5.93225642086729e-03
-  7.50000000000000e+01  5.70000000000000e+01   3.48907665211925e-03
-  7.50000000000000e+01  6.30000000000000e+01   1.18752598028563e-03
-  7.50000000000000e+01  6.90000000000000e+01   2.42556853606702e-04
-  7.50000000000000e+01  7.50000000000000e+01   3.04641105533872e-05
-  7.50000000000000e+01  8.10000000000000e+01   2.37893158916836e-06
-  7.50000000000000e+01  8.70000000000000e+01   1.15754626295564e-07
-  7.50000000000000e+01  9.30000000000000e+01   3.49976094790294e-09
-  7.50000000000000e+01  9.90000000000000e+01   6.33428845536416e-11
+  7.50000000000000e+01  3.00000000000000e+00   1.54228334844831e-09
+  7.50000000000000e+01  9.00000000000000e+00   6.03285060670816e-08
+  7.50000000000000e+01  1.50000000000000e+01   1.37406856903369e-06
+  7.50000000000000e+01  2.10000000000000e+01   1.94996492081827e-05
+  7.50000000000000e+01  2.70000000000000e+01   1.71958150384732e-04
+  7.50000000000000e+01  3.30000000000000e+01   9.31247749282593e-04
+  7.50000000000000e+01  3.90000000000000e+01   3.02026751199571e-03
+  7.50000000000000e+01  4.50000000000000e+01   5.65568351704305e-03
+  7.50000000000000e+01  5.10000000000000e+01   5.93227776170309e-03
+  7.50000000000000e+01  5.70000000000000e+01   3.48907770594634e-03
+  7.50000000000000e+01  6.30000000000000e+01   1.18752563554665e-03
+  7.50000000000000e+01  6.90000000000000e+01   2.42556770816592e-04
+  7.50000000000000e+01  7.50000000000000e+01   3.04640995297699e-05
+  7.50000000000000e+01  8.10000000000000e+01   2.37893074003400e-06
+  7.50000000000000e+01  8.70000000000000e+01   1.15754587563931e-07
+  7.50000000000000e+01  9.30000000000000e+01   3.49975986477142e-09
+  7.50000000000000e+01  9.90000000000000e+01   6.33428668533971e-11
   7.50000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   7.50000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   7.50000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -405,23 +405,23 @@
   7.50000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   7.50000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  8.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  8.10000000000000e+01  9.00000000000000e+00   2.58412769864886e-07
-  8.10000000000000e+01  1.50000000000000e+01   7.00688175619869e-06
-  8.10000000000000e+01  2.10000000000000e+01   1.03211447985915e-04
-  8.10000000000000e+01  2.70000000000000e+01   9.59843024314579e-04
-  8.10000000000000e+01  3.30000000000000e+01   5.58689204325026e-03
-  8.10000000000000e+01  3.90000000000000e+01   1.97059727225687e-02
-  8.10000000000000e+01  4.50000000000000e+01   3.93225098059266e-02
-  8.10000000000000e+01  5.10000000000000e+01   4.11668588246224e-02
-  8.10000000000000e+01  5.70000000000000e+01   2.26656612035676e-02
-  8.10000000000000e+01  6.30000000000000e+01   7.09137125967153e-03
-  8.10000000000000e+01  6.90000000000000e+01   1.34869647652487e-03
-  8.10000000000000e+01  7.50000000000000e+01   1.60787109883119e-04
-  8.10000000000000e+01  8.10000000000000e+01   1.21151159410906e-05
-  8.10000000000000e+01  8.70000000000000e+01   5.75767764063815e-07
-  8.10000000000000e+01  9.30000000000000e+01   1.71498065981818e-08
-  8.10000000000000e+01  9.90000000000000e+01   3.04717476521570e-10
+  8.10000000000000e+01  3.00000000000000e+00   7.41931305042512e-09
+  8.10000000000000e+01  9.00000000000000e+00   3.00468711364276e-07
+  8.10000000000000e+01  1.50000000000000e+01   7.01186068285433e-06
+  8.10000000000000e+01  2.10000000000000e+01   1.03214354914905e-04
+  8.10000000000000e+01  2.70000000000000e+01   9.59842783090567e-04
+  8.10000000000000e+01  3.30000000000000e+01   5.58689089931959e-03
+  8.10000000000000e+01  3.90000000000000e+01   1.97059694948907e-02
+  8.10000000000000e+01  4.50000000000000e+01   3.93225036345447e-02
+  8.10000000000000e+01  5.10000000000000e+01   4.11668517695625e-02
+  8.10000000000000e+01  5.70000000000000e+01   2.26656566919944e-02
+  8.10000000000000e+01  6.30000000000000e+01   7.09136951585046e-03
+  8.10000000000000e+01  6.90000000000000e+01   1.34869606499471e-03
+  8.10000000000000e+01  7.50000000000000e+01   1.60787053555080e-04
+  8.10000000000000e+01  8.10000000000000e+01   1.21151115376402e-05
+  8.10000000000000e+01  8.70000000000000e+01   5.75767564096820e-07
+  8.10000000000000e+01  9.30000000000000e+01   1.71498011114569e-08
+  8.10000000000000e+01  9.90000000000000e+01   3.04717391372719e-10
   8.10000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   8.10000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   8.10000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -436,23 +436,23 @@
   8.10000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   8.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  8.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  8.70000000000000e+01  9.00000000000000e+00   7.53991164401814e-07
-  8.70000000000000e+01  1.50000000000000e+01   2.15051935576184e-05
-  8.70000000000000e+01  2.10000000000000e+01   3.28284360006147e-04
-  8.70000000000000e+01  2.70000000000000e+01   3.22948128273724e-03
-  8.70000000000000e+01  3.30000000000000e+01   2.05691262509901e-02
-  8.70000000000000e+01  3.90000000000000e+01   8.29792468980340e-02
-  8.70000000000000e+01  4.50000000000000e+01   1.91245409439451e-01
-  8.70000000000000e+01  5.10000000000000e+01   1.99459463761513e-01
-  8.70000000000000e+01  5.70000000000000e+01   9.48068374998548e-02
-  8.70000000000000e+01  6.30000000000000e+01   2.59588436992659e-02
-  8.70000000000000e+01  6.90000000000000e+01   4.51931956211088e-03
-  8.70000000000000e+01  7.50000000000000e+01   5.10070213269677e-04
-  8.70000000000000e+01  8.10000000000000e+01   3.71498559556096e-05
-  8.70000000000000e+01  8.70000000000000e+01   1.72868752234384e-06
-  8.70000000000000e+01  9.30000000000000e+01   5.08294547132319e-08
-  8.70000000000000e+01  9.90000000000000e+01   8.89098031247491e-10
+  8.70000000000000e+01  3.00000000000000e+00   2.16479103911024e-08
+  8.70000000000000e+01  9.00000000000000e+00   9.03106654174797e-07
+  8.70000000000000e+01  1.50000000000000e+01   2.15402943543742e-05
+  8.70000000000000e+01  2.10000000000000e+01   3.28333649149786e-04
+  8.70000000000000e+01  2.70000000000000e+01   3.22948413009530e-03
+  8.70000000000000e+01  3.30000000000000e+01   2.05691231993617e-02
+  8.70000000000000e+01  3.90000000000000e+01   8.29792387878658e-02
+  8.70000000000000e+01  4.50000000000000e+01   1.91247234125663e-01
+  8.70000000000000e+01  5.10000000000000e+01   1.99461146561869e-01
+  8.70000000000000e+01  5.70000000000000e+01   9.48068225443380e-02
+  8.70000000000000e+01  6.30000000000000e+01   2.59588382806425e-02
+  8.70000000000000e+01  6.90000000000000e+01   4.51931834352143e-03
+  8.70000000000000e+01  7.50000000000000e+01   5.10070043630394e-04
+  8.70000000000000e+01  8.10000000000000e+01   3.71498424703797e-05
+  8.70000000000000e+01  8.70000000000000e+01   1.72868690823178e-06
+  8.70000000000000e+01  9.30000000000000e+01   5.08294380372402e-08
+  8.70000000000000e+01  9.90000000000000e+01   8.89097782802024e-10
   8.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   8.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   8.70000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -467,23 +467,23 @@
   8.70000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   8.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  9.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  9.30000000000000e+01  9.00000000000000e+00   1.33435473525764e-06
-  9.30000000000000e+01  1.50000000000000e+01   3.92697401233778e-05
-  9.30000000000000e+01  2.10000000000000e+01   6.14134961725643e-04
-  9.30000000000000e+01  2.70000000000000e+01   6.29800350064164e-03
-  9.30000000000000e+01  3.30000000000000e+01   4.33925233676883e-02
-  9.30000000000000e+01  3.90000000000000e+01   2.08046286371060e-01
-  9.30000000000000e+01  4.50000000000000e+01   7.43580596197514e-01
-  9.30000000000000e+01  5.10000000000000e+01   7.59034305070724e-01
-  9.30000000000000e+01  5.70000000000000e+01   2.35658550515192e-01
-  9.30000000000000e+01  6.30000000000000e+01   5.44909836161202e-02
-  9.30000000000000e+01  6.90000000000000e+01   8.78683029771961e-03
-  9.30000000000000e+01  7.50000000000000e+01   9.52635915522563e-04
-  9.30000000000000e+01  8.10000000000000e+01   6.78199119383405e-05
-  9.30000000000000e+01  8.70000000000000e+01   3.11363702435053e-06
-  9.30000000000000e+01  9.30000000000000e+01   9.08194830471427e-08
-  9.30000000000000e+01  9.90000000000000e+01   1.57345632696446e-09
+  9.30000000000000e+01  3.00000000000000e+00   3.83107828083337e-08
+  9.30000000000000e+01  9.00000000000000e+00   1.62767894802890e-06
+  9.30000000000000e+01  1.50000000000000e+01   3.93691489445672e-05
+  9.30000000000000e+01  2.10000000000000e+01   6.14356977367285e-04
+  9.30000000000000e+01  2.70000000000000e+01   6.29806189058696e-03
+  9.30000000000000e+01  3.30000000000000e+01   4.33925181783244e-02
+  9.30000000000000e+01  3.90000000000000e+01   2.08046278550544e-01
+  9.30000000000000e+01  4.50000000000000e+01   7.43580613513529e-01
+  9.30000000000000e+01  5.10000000000000e+01   7.59034301379846e-01
+  9.30000000000000e+01  5.70000000000000e+01   2.35658520206361e-01
+  9.30000000000000e+01  6.30000000000000e+01   5.44909728915631e-02
+  9.30000000000000e+01  6.90000000000000e+01   8.78682811223073e-03
+  9.30000000000000e+01  7.50000000000000e+01   9.52635611185574e-04
+  9.30000000000000e+01  8.10000000000000e+01   6.78198874940123e-05
+  9.30000000000000e+01  8.70000000000000e+01   3.11363590692395e-06
+  9.30000000000000e+01  9.30000000000000e+01   9.08194528316895e-08
+  9.30000000000000e+01  9.90000000000000e+01   1.57345588728506e-09
   9.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   9.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   9.30000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -498,23 +498,23 @@
   9.30000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   9.30000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  9.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00
-  9.90000000000000e+01  9.00000000000000e+00   1.43228388212356e-06
-  9.90000000000000e+01  1.50000000000000e+01   4.23260275218815e-05
-  9.90000000000000e+01  2.10000000000000e+01   6.64127973174034e-04
-  9.90000000000000e+01  2.70000000000000e+01   6.85138173746452e-03
-  9.90000000000000e+01  3.30000000000000e+01   4.77897061583640e-02
-  9.90000000000000e+01  3.90000000000000e+01   2.37246215200088e-01
-  9.90000000000000e+01  4.50000000000000e+01   4.18485607572354e+00
-  9.90000000000000e+01  5.10000000000000e+01   1.18165149605620e+00
-  9.90000000000000e+01  5.70000000000000e+01   2.68266254638305e-01
-  9.90000000000000e+01  6.30000000000000e+01   5.99659236109989e-02
-  9.90000000000000e+01  6.90000000000000e+01   9.55476976800929e-03
-  9.90000000000000e+01  7.50000000000000e+01   1.02996404855851e-03
-  9.90000000000000e+01  8.10000000000000e+01   7.30971508061701e-05
-  9.90000000000000e+01  8.70000000000000e+01   3.34988806196463e-06
-  9.90000000000000e+01  9.30000000000000e+01   9.76070633488645e-08
-  9.90000000000000e+01  9.90000000000000e+01   1.68893329246618e-09
+  9.90000000000000e+01  3.00000000000000e+00   4.11224356447596e-08
+  9.90000000000000e+01  9.00000000000000e+00   1.75132505371071e-06
+  9.90000000000000e+01  1.50000000000000e+01   4.24391419500687e-05
+  9.90000000000000e+01  2.10000000000000e+01   6.64395553441201e-04
+  9.90000000000000e+01  2.70000000000000e+01   6.85146499007182e-03
+  9.90000000000000e+01  3.30000000000000e+01   4.77897006647764e-02
+  9.90000000000000e+01  3.90000000000000e+01   2.37246203264786e-01
+  9.90000000000000e+01  4.50000000000000e+01   4.18485235090144e+00
+  9.90000000000000e+01  5.10000000000000e+01   1.18164818124090e+00
+  9.90000000000000e+01  5.70000000000000e+01   2.68266215209674e-01
+  9.90000000000000e+01  6.30000000000000e+01   5.99659119165673e-02
+  9.90000000000000e+01  6.90000000000000e+01   9.55476741599827e-03
+  9.90000000000000e+01  7.50000000000000e+01   1.02996372137482e-03
+  9.90000000000000e+01  8.10000000000000e+01   7.30971244925803e-05
+  9.90000000000000e+01  8.70000000000000e+01   3.34988685837831e-06
+  9.90000000000000e+01  9.30000000000000e+01   9.76070308181799e-08
+  9.90000000000000e+01  9.90000000000000e+01   1.68893282051843e-09
   9.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00
   9.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00
   9.90000000000000e+01  1.17000000000000e+02   0.00000000000000e+00
@@ -529,23 +529,23 @@
   9.90000000000000e+01  1.71000000000000e+02   0.00000000000000e+00
   9.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00
 
-  1.05000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.05000000000000e+02  9.00000000000000e+00   9.32480303972770e-07
-  1.05000000000000e+02  1.50000000000000e+01   2.68976651730194e-05
-  1.05000000000000e+02  2.10000000000000e+01   4.14109369062397e-04
-  1.05000000000000e+02  2.70000000000000e+01   4.13230745867875e-03
-  1.05000000000000e+02  3.30000000000000e+01   2.70032315797629e-02
-  1.05000000000000e+02  3.90000000000000e+01   1.14327988943092e-01
-  1.05000000000000e+02  4.50000000000000e+01   2.83356426217005e-01
-  1.05000000000000e+02  5.10000000000000e+01   2.95005630113189e-01
-  1.05000000000000e+02  5.70000000000000e+01   1.30310295006924e-01
-  1.05000000000000e+02  6.30000000000000e+01   3.40236122995067e-02
-  1.05000000000000e+02  6.90000000000000e+01   5.77673852226894e-03
-  1.05000000000000e+02  7.50000000000000e+01   6.43036638481338e-04
-  1.05000000000000e+02  8.10000000000000e+01   4.64594654780176e-05
-  1.05000000000000e+02  8.70000000000000e+01   2.15151922175738e-06
-  1.05000000000000e+02  9.30000000000000e+01   6.30797884847869e-08
-  1.05000000000000e+02  9.90000000000000e+01   1.09957044801314e-09
+  1.05000000000000e+02  3.00000000000000e+00   2.67725286646898e-08
+  1.05000000000000e+02  9.00000000000000e+00   1.12426646216432e-06
+  1.05000000000000e+02  1.50000000000000e+01   2.69493783089174e-05
+  1.05000000000000e+02  2.10000000000000e+01   4.14195688124202e-04
+  1.05000000000000e+02  2.70000000000000e+01   4.13231675314308e-03
+  1.05000000000000e+02  3.30000000000000e+01   2.70032278464712e-02
+  1.05000000000000e+02  3.90000000000000e+01   1.14327981159508e-01
+  1.05000000000000e+02  4.50000000000000e+01   2.83356396126356e-01
+  1.05000000000000e+02  5.10000000000000e+01   2.95005588458689e-01
+  1.05000000000000e+02  5.70000000000000e+01   1.30310277097598e-01
+  1.05000000000000e+02  6.30000000000000e+01   3.40236053598774e-02
+  1.05000000000000e+02  6.90000000000000e+01   5.77673700943984e-03
+  1.05000000000000e+02  7.50000000000000e+01   6.43036427567016e-04
+  1.05000000000000e+02  8.10000000000000e+01   4.64594486480044e-05
+  1.05000000000000e+02  8.70000000000000e+01   2.15151845438978e-06
+  1.05000000000000e+02  9.30000000000000e+01   6.30797676824797e-08
+  1.05000000000000e+02  9.90000000000000e+01   1.09957014075423e-09
   1.05000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.05000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.05000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -560,23 +560,23 @@
   1.05000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
   1.05000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.11000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.11000000000000e+02  9.00000000000000e+00   3.68216282429515e-07
-  1.11000000000000e+02  1.50000000000000e+01   1.01415969743871e-05
-  1.11000000000000e+02  2.10000000000000e+01   1.50983376232918e-04
-  1.11000000000000e+02  2.70000000000000e+01   1.42701400726385e-03
-  1.11000000000000e+02  3.30000000000000e+01   8.51030941582354e-03
-  1.11000000000000e+02  3.90000000000000e+01   3.10037301885549e-02
-  1.11000000000000e+02  4.50000000000000e+01   6.36401462992132e-02
-  1.11000000000000e+02  5.10000000000000e+01   6.65726387802253e-02
-  1.11000000000000e+02  5.70000000000000e+01   3.56022979252777e-02
-  1.11000000000000e+02  6.30000000000000e+01   1.07852645848048e-02
-  1.11000000000000e+02  6.90000000000000e+01   2.00277334285331e-03
-  1.11000000000000e+02  7.50000000000000e+01   2.35019786855464e-04
-  1.11000000000000e+02  8.10000000000000e+01   1.75293731073534e-05
-  1.11000000000000e+02  8.70000000000000e+01   8.27727426053861e-07
-  1.11000000000000e+02  9.30000000000000e+01   2.45564081618019e-08
-  1.11000000000000e+02  9.90000000000000e+01   4.34196562556648e-10
+  1.11000000000000e+02  3.00000000000000e+00   1.05718919039362e-08
+  1.11000000000000e+02  9.00000000000000e+00   4.32102916261782e-07
+  1.11000000000000e+02  1.50000000000000e+01   1.01510950860790e-05
+  1.11000000000000e+02  2.10000000000000e+01   1.50990803030460e-04
+  1.11000000000000e+02  2.70000000000000e+01   1.42701374689803e-03
+  1.11000000000000e+02  3.30000000000000e+01   8.51030783645666e-03
+  1.11000000000000e+02  3.90000000000000e+01   3.10037255784312e-02
+  1.11000000000000e+02  4.50000000000000e+01   6.36401374569285e-02
+  1.11000000000000e+02  5.10000000000000e+01   6.65726283780586e-02
+  1.11000000000000e+02  5.70000000000000e+01   3.56022911855049e-02
+  1.11000000000000e+02  6.30000000000000e+01   1.07852620815722e-02
+  1.11000000000000e+02  6.90000000000000e+01   2.00277275356328e-03
+  1.11000000000000e+02  7.50000000000000e+01   2.35019705673095e-04
+  1.11000000000000e+02  8.10000000000000e+01   1.75293667291037e-05
+  1.11000000000000e+02  8.70000000000000e+01   8.27727136308661e-07
+  1.11000000000000e+02  9.30000000000000e+01   2.45564002413874e-08
+  1.11000000000000e+02  9.90000000000000e+01   4.34196441226757e-10
   1.11000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.11000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.11000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -591,23 +591,23 @@
   1.11000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
   1.11000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.17000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.17000000000000e+02  9.00000000000000e+00   8.81899445805549e-08
-  1.17000000000000e+02  1.50000000000000e+01   2.29342678987611e-06
-  1.17000000000000e+02  2.10000000000000e+01   3.28865592731324e-05
-  1.17000000000000e+02  2.70000000000000e+01   2.94141929773217e-04
-  1.17000000000000e+02  3.30000000000000e+01   1.62216513608851e-03
-  1.17000000000000e+02  3.90000000000000e+01   5.36530367993530e-03
-  1.17000000000000e+02  4.50000000000000e+01   1.01866183041385e-02
-  1.17000000000000e+02  5.10000000000000e+01   1.06801469612643e-02
-  1.17000000000000e+02  5.70000000000000e+01   6.19166891356317e-03
-  1.17000000000000e+02  6.30000000000000e+01   2.06615026900059e-03
-  1.17000000000000e+02  6.90000000000000e+01   4.14477641508840e-04
-  1.17000000000000e+02  7.50000000000000e+01   5.13378112711024e-05
-  1.17000000000000e+02  8.10000000000000e+01   3.96956514526080e-06
-  1.17000000000000e+02  8.70000000000000e+01   1.91870388337520e-07
-  1.17000000000000e+02  9.30000000000000e+01   5.77633752039199e-09
-  1.17000000000000e+02  9.90000000000000e+01   1.03992606020262e-10
+  1.17000000000000e+02  3.00000000000000e+00   2.53202969452667e-09
+  1.17000000000000e+02  9.00000000000000e+00   1.00036013194950e-07
+  1.17000000000000e+02  1.50000000000000e+01   2.29412733731173e-06
+  1.17000000000000e+02  2.10000000000000e+01   3.28867211415535e-05
+  1.17000000000000e+02  2.70000000000000e+01   2.94141839471431e-04
+  1.17000000000000e+02  3.30000000000000e+01   1.62216471822941e-03
+  1.17000000000000e+02  3.90000000000000e+01   5.36530251603858e-03
+  1.17000000000000e+02  4.50000000000000e+01   1.01866162557121e-02
+  1.17000000000000e+02  5.10000000000000e+01   1.06801447117443e-02
+  1.17000000000000e+02  5.70000000000000e+01   6.19166742138382e-03
+  1.17000000000000e+02  6.30000000000000e+01   2.06614967734907e-03
+  1.17000000000000e+02  6.90000000000000e+01   4.14477503858154e-04
+  1.17000000000000e+02  7.50000000000000e+01   5.13377927972245e-05
+  1.17000000000000e+02  8.10000000000000e+01   3.96956371746029e-06
+  1.17000000000000e+02  8.70000000000000e+01   1.91870323363559e-07
+  1.17000000000000e+02  9.30000000000000e+01   5.77633571485736e-09
+  1.17000000000000e+02  9.90000000000000e+01   1.03992576961047e-10
   1.17000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.17000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.17000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -622,23 +622,23 @@
   1.17000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
   1.17000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.23000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.23000000000000e+02  9.00000000000000e+00   1.28111439014694e-08
-  1.23000000000000e+02  1.50000000000000e+01   3.14508064032769e-07
-  1.23000000000000e+02  2.10000000000000e+01   4.35921778086997e-06
-  1.23000000000000e+02  2.70000000000000e+01   3.72412955642273e-05
-  1.23000000000000e+02  3.30000000000000e+01   1.94063931297228e-04
-  1.23000000000000e+02  3.90000000000000e+01   6.05485559405713e-04
-  1.23000000000000e+02  4.50000000000000e+01   1.10519238803853e-03
-  1.23000000000000e+02  5.10000000000000e+01   1.16022101771028e-03
-  1.23000000000000e+02  5.70000000000000e+01   7.00937631842700e-04
-  1.23000000000000e+02  6.30000000000000e+01   2.48091663159459e-04
-  1.23000000000000e+02  6.90000000000000e+01   5.26525071604127e-05
-  1.23000000000000e+02  7.50000000000000e+01   6.82304745588916e-06
-  1.23000000000000e+02  8.10000000000000e+01   5.45295418328579e-07
-  1.23000000000000e+02  8.70000000000000e+01   2.69625544611886e-08
-  1.23000000000000e+02  9.30000000000000e+01   8.23772095084175e-10
-  1.23000000000000e+02  9.90000000000000e+01   1.51067590160177e-11
+  1.23000000000000e+02  3.00000000000000e+00   3.67821943121249e-10
+  1.23000000000000e+02  9.00000000000000e+00   1.40390822895827e-08
+  1.23000000000000e+02  1.50000000000000e+01   3.14528757624691e-07
+  1.23000000000000e+02  2.10000000000000e+01   4.35921731952301e-06
+  1.23000000000000e+02  2.70000000000000e+01   3.72412827410429e-05
+  1.23000000000000e+02  3.30000000000000e+01   1.94063868847232e-04
+  1.23000000000000e+02  3.90000000000000e+01   6.05485379052050e-04
+  1.23000000000000e+02  4.50000000000000e+01   1.10519207248535e-03
+  1.23000000000000e+02  5.10000000000000e+01   1.16022068064103e-03
+  1.23000000000000e+02  5.70000000000000e+01   7.00937414104850e-04
+  1.23000000000000e+02  6.30000000000000e+01   2.48091579495431e-04
+  1.23000000000000e+02  6.90000000000000e+01   5.26524883307759e-05
+  1.23000000000000e+02  7.50000000000000e+01   6.82304499149421e-06
+  1.23000000000000e+02  8.10000000000000e+01   5.45295229185256e-07
+  1.23000000000000e+02  8.70000000000000e+01   2.69625457423769e-08
+  1.23000000000000e+02  9.30000000000000e+01   8.23771846581477e-10
+  1.23000000000000e+02  9.90000000000000e+01   1.51067547946544e-11
   1.23000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.23000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.23000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -653,23 +653,23 @@
   1.23000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
   1.23000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.29000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.29000000000000e+02  9.00000000000000e+00   1.12878052596835e-09
-  1.29000000000000e+02  1.50000000000000e+01   2.63615103187301e-08
-  1.29000000000000e+02  2.10000000000000e+01   3.55563059221704e-07
-  1.29000000000000e+02  2.70000000000000e+01   2.93506789637985e-06
-  1.29000000000000e+02  3.30000000000000e+01   1.47163889536909e-05
-  1.29000000000000e+02  3.90000000000000e+01   4.43118563105230e-05
-  1.29000000000000e+02  4.50000000000000e+01   7.91389261904266e-05
-  1.29000000000000e+02  5.10000000000000e+01   8.31426981804394e-05
-  1.29000000000000e+02  5.70000000000000e+01   5.13992547686782e-05
-  1.29000000000000e+02  6.30000000000000e+01   1.88613900250205e-05
-  1.29000000000000e+02  6.90000000000000e+01   4.16010601271336e-06
-  1.29000000000000e+02  7.50000000000000e+01   5.57721579286838e-07
-  1.29000000000000e+02  8.10000000000000e+01   4.57785775579434e-08
-  1.29000000000000e+02  8.70000000000000e+01   2.30754012036206e-09
-  1.29000000000000e+02  9.30000000000000e+01   7.14113856808262e-11
-  1.29000000000000e+02  9.90000000000000e+01   1.33104549593122e-12
+  1.29000000000000e+02  3.00000000000000e+00   3.24085225809916e-11
+  1.29000000000000e+02  9.00000000000000e+00   1.20011713883856e-09
+  1.29000000000000e+02  1.50000000000000e+01   2.63617496309212e-08
+  1.29000000000000e+02  2.10000000000000e+01   3.55562939052236e-07
+  1.29000000000000e+02  2.70000000000000e+01   2.93506686106514e-06
+  1.29000000000000e+02  3.30000000000000e+01   1.47163837618612e-05
+  1.29000000000000e+02  3.90000000000000e+01   4.43118409111325e-05
+  1.29000000000000e+02  4.50000000000000e+01   7.91388989766615e-05
+  1.29000000000000e+02  5.10000000000000e+01   8.31426693998575e-05
+  1.29000000000000e+02  5.70000000000000e+01   5.13992366066236e-05
+  1.29000000000000e+02  6.30000000000000e+01   1.88613832386412e-05
+  1.29000000000000e+02  6.90000000000000e+01   4.16010452034181e-06
+  1.29000000000000e+02  7.50000000000000e+01   5.57721385763668e-07
+  1.29000000000000e+02  8.10000000000000e+01   4.57785625635539e-08
+  1.29000000000000e+02  8.70000000000000e+01   2.30753941135344e-09
+  1.29000000000000e+02  9.30000000000000e+01   7.14113648355491e-11
+  1.29000000000000e+02  9.90000000000000e+01   1.33104512398999e-12
   1.29000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.29000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.29000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -684,23 +684,23 @@
   1.29000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
   1.29000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.35000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.35000000000000e+02  9.00000000000000e+00   6.03231297652876e-11
-  1.35000000000000e+02  1.50000000000000e+01   1.35560269273179e-09
-  1.35000000000000e+02  2.10000000000000e+01   1.79222830524376e-08
-  1.35000000000000e+02  2.70000000000000e+01   1.44430840060485e-07
-  1.35000000000000e+02  3.30000000000000e+01   7.06064921714823e-07
-  1.35000000000000e+02  3.90000000000000e+01   2.07998897983879e-06
-  1.35000000000000e+02  4.50000000000000e+01   3.66777612783549e-06
-  1.35000000000000e+02  5.10000000000000e+01   3.85514052382771e-06
-  1.35000000000000e+02  5.70000000000000e+01   2.41570759203158e-06
-  1.35000000000000e+02  6.30000000000000e+01   9.06474009559357e-07
-  1.35000000000000e+02  6.90000000000000e+01   2.05076852032843e-07
-  1.35000000000000e+02  7.50000000000000e+01   2.81566994672723e-08
-  1.35000000000000e+02  8.10000000000000e+01   2.35704016506120e-09
-  1.35000000000000e+02  8.70000000000000e+01   1.20563495672299e-10
-  1.35000000000000e+02  9.30000000000000e+01   3.76832350092827e-12
-  1.35000000000000e+02  9.90000000000000e+01   7.11323665915296e-14
+  1.35000000000000e+02  3.00000000000000e+00   1.73194298464467e-12
+  1.35000000000000e+02  9.00000000000000e+00   6.26467236426679e-11
+  1.35000000000000e+02  1.50000000000000e+01   1.35560346411005e-09
+  1.35000000000000e+02  2.10000000000000e+01   1.79222772725202e-08
+  1.35000000000000e+02  2.70000000000000e+01   1.44430791368683e-07
+  1.35000000000000e+02  3.30000000000000e+01   7.06064676390935e-07
+  1.35000000000000e+02  3.90000000000000e+01   2.07998824548636e-06
+  1.35000000000000e+02  4.50000000000000e+01   3.66777482369048e-06
+  1.35000000000000e+02  5.10000000000000e+01   3.85513914968330e-06
+  1.35000000000000e+02  5.70000000000000e+01   2.41570673376498e-06
+  1.35000000000000e+02  6.30000000000000e+01   9.06473692177955e-07
+  1.35000000000000e+02  6.90000000000000e+01   2.05076782423281e-07
+  1.35000000000000e+02  7.50000000000000e+01   2.81566903417180e-08
+  1.35000000000000e+02  8.10000000000000e+01   2.35703944008739e-09
+  1.35000000000000e+02  8.70000000000000e+01   1.20563460252258e-10
+  1.35000000000000e+02  9.30000000000000e+01   3.76832242770796e-12
+  1.35000000000000e+02  9.90000000000000e+01   7.11323467146280e-14
   1.35000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.35000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.35000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -715,23 +715,23 @@
   1.35000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
   1.35000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.41000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.41000000000000e+02  9.00000000000000e+00   1.95528911683649e-12
-  1.41000000000000e+02  1.50000000000000e+01   4.27818475464450e-11
-  1.41000000000000e+02  2.10000000000000e+01   5.57994733327525e-10
-  1.41000000000000e+02  2.70000000000000e+01   4.42608852853877e-09
-  1.41000000000000e+02  3.30000000000000e+01   2.12920353936734e-08
-  1.41000000000000e+02  3.90000000000000e+01   6.18894499795504e-08
-  1.41000000000000e+02  4.50000000000000e+01   1.08310316516964e-07
-  1.41000000000000e+02  5.10000000000000e+01   1.13876102297450e-07
-  1.41000000000000e+02  5.70000000000000e+01   7.19353734282661e-08
-  1.41000000000000e+02  6.30000000000000e+01   2.73655257725824e-08
-  1.41000000000000e+02  6.90000000000000e+01   6.29199999596332e-09
-  1.41000000000000e+02  7.50000000000000e+01   8.77580953908938e-10
-  1.41000000000000e+02  8.10000000000000e+01   7.44513034593390e-11
-  1.41000000000000e+02  8.70000000000000e+01   3.84696050506318e-12
-  1.41000000000000e+02  9.30000000000000e+01   1.21074707594911e-13
-  1.41000000000000e+02  9.90000000000000e+01   2.30565527339856e-15
+  1.41000000000000e+02  3.00000000000000e+00   5.61384875425632e-14
+  1.41000000000000e+02  9.00000000000000e+00   1.99768270110649e-12
+  1.41000000000000e+02  1.50000000000000e+01   4.27818350647817e-11
+  1.41000000000000e+02  2.10000000000000e+01   5.57994564899906e-10
+  1.41000000000000e+02  2.70000000000000e+01   4.42608714252718e-09
+  1.41000000000000e+02  3.30000000000000e+01   2.12920285060695e-08
+  1.41000000000000e+02  3.90000000000000e+01   6.18894294859526e-08
+  1.41000000000000e+02  4.50000000000000e+01   1.08310280206505e-07
+  1.41000000000000e+02  5.10000000000000e+01   1.13876064088872e-07
+  1.41000000000000e+02  5.70000000000000e+01   7.19353495557675e-08
+  1.41000000000000e+02  6.30000000000000e+01   2.73655168956645e-08
+  1.41000000000000e+02  6.90000000000000e+01   6.29199802041018e-09
+  1.41000000000000e+02  7.50000000000000e+01   8.77580688429329e-10
+  1.41000000000000e+02  8.10000000000000e+01   7.44512816990717e-11
+  1.41000000000000e+02  8.70000000000000e+01   3.84695940908465e-12
+  1.41000000000000e+02  9.30000000000000e+01   1.21074673610206e-13
+  1.41000000000000e+02  9.90000000000000e+01   2.30565462911685e-15
   1.41000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.41000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.41000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
@@ -746,23 +746,23 @@
   1.41000000000000e+02  1.71000000000000e+02   0.00000000000000e+00
   1.41000000000000e+02  1.77000000000000e+02   0.00000000000000e+00
 
-  1.47000000000000e+02  3.00000000000000e+00   0.00000000000000e+00
-  1.47000000000000e+02  9.00000000000000e+00   3.84406620656399e-14
-  1.47000000000000e+02  1.50000000000000e+01   8.12070570161335e-13
-  1.47000000000000e+02  2.10000000000000e+01   1.04051763118127e-11
-  1.47000000000000e+02  2.70000000000000e+01   8.08644942062184e-11
-  1.47000000000000e+02  3.30000000000000e+01   3.81170309154905e-10
-  1.47000000000000e+02  3.90000000000000e+01   1.08976539602304e-09
-  1.47000000000000e+02  4.50000000000000e+01   1.88972984218975e-09
-  1.47000000000000e+02  5.10000000000000e+01   1.98755515153176e-09
-  1.47000000000000e+02  5.70000000000000e+01   1.26791872189061e-09
-  1.47000000000000e+02  6.30000000000000e+01   4.90587411271551e-10
-  1.47000000000000e+02  6.90000000000000e+01   1.15131494983439e-10
-  1.47000000000000e+02  7.50000000000000e+01   1.63879506433389e-11
-  1.47000000000000e+02  8.10000000000000e+01   1.41484188962263e-12
-  1.47000000000000e+02  8.70000000000000e+01   7.40873278270026e-14
-  1.47000000000000e+02  9.30000000000000e+01   2.35305842947384e-15
-  1.47000000000000e+02  9.90000000000000e+01   4.53288030099472e-17
+  1.47000000000000e+02  3.00000000000000e+00   1.10367342093700e-15
+  1.47000000000000e+02  9.00000000000000e+00   3.88728029013204e-14
+  1.47000000000000e+02  1.50000000000000e+01   8.27061826559355e-13
+  1.47000000000000e+02  2.10000000000000e+01   1.06954304222608e-11
+  1.47000000000000e+02  2.70000000000000e+01   8.40010090248631e-11
+  1.47000000000000e+02  3.30000000000000e+01   4.00087009766849e-10
+  1.47000000000000e+02  3.90000000000000e+01   1.15344095148578e-09
+  1.47000000000000e+02  4.50000000000000e+01   2.00935692307578e-09
+  1.47000000000000e+02  5.10000000000000e+01   2.11298928174425e-09
+  1.47000000000000e+02  5.70000000000000e+01   1.34132469371868e-09
+  1.47000000000000e+02  6.30000000000000e+01   5.14563396862424e-10
+  1.47000000000000e+02  6.90000000000000e+01   1.19502193378717e-10
+  1.47000000000000e+02  7.50000000000000e+01   1.68326374720669e-11
+  1.47000000000000e+02  8.10000000000000e+01   1.44009333617282e-12
+  1.47000000000000e+02  8.70000000000000e+01   7.48876148418529e-14
+  1.47000000000000e+02  9.30000000000000e+01   2.36721409836226e-15
+  1.47000000000000e+02  9.90000000000000e+01   4.53287903434749e-17
   1.47000000000000e+02  1.05000000000000e+02   0.00000000000000e+00
   1.47000000000000e+02  1.11000000000000e+02   0.00000000000000e+00
   1.47000000000000e+02  1.17000000000000e+02   0.00000000000000e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
index 390dcd6b6..4164fd4ee 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.grad
@@ -250,23 +250,23 @@
   4.50000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   4.50000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  5.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  1.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
-  5.10000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  0.00000000000000e+00
+  5.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  1.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.10000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   5.10000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   5.10000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   5.10000000000000e+01  1.17000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -281,22 +281,22 @@
   5.10000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   5.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  5.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  5.70000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  1.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  2.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  2.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  3.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  3.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  4.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  5.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  5.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  6.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  6.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  7.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  8.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  8.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  5.70000000000000e+01  9.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  5.70000000000000e+01  9.00000000000000e+00  -2.65518226362819e-02  1.91056789652924e-02
+  5.70000000000000e+01  1.50000000000000e+01  -4.35609840928541e-02  1.68864123116733e-02
+  5.70000000000000e+01  2.10000000000000e+01  -6.61128256644191e-02  1.39936560346717e-02
+  5.70000000000000e+01  2.70000000000000e+01  -9.29070227245723e-02  1.06341816066936e-02
+  5.70000000000000e+01  3.30000000000000e+01  -1.20621077756679e-01  7.24499434670925e-03
+  5.70000000000000e+01  3.90000000000000e+01  -1.44003918430343e-01  4.44788960392183e-03
+  5.70000000000000e+01  4.50000000000000e+01  -1.57320916051458e-01  2.87856623117017e-03
+  5.70000000000000e+01  5.10000000000000e+01  -1.56817483654282e-01  2.93839322951767e-03
+  5.70000000000000e+01  5.70000000000000e+01  -1.42634728646772e-01  4.61222171827960e-03
+  5.70000000000000e+01  6.30000000000000e+01  -1.18738090495461e-01  7.47510573751560e-03
+  5.70000000000000e+01  6.90000000000000e+01  -9.09117135951010e-02  1.08835736719589e-02
+  5.70000000000000e+01  7.50000000000000e+01  -6.43155411481506e-02  1.42233394573116e-02
+  5.70000000000000e+01  8.10000000000000e+01  -4.21283817982840e-02  1.70727699145437e-02
+  5.70000000000000e+01  8.70000000000000e+01  -2.55244757328162e-02  1.92408860878121e-02
+  5.70000000000000e+01  9.30000000000000e+01  -1.42668028089946e-02  2.07259072617786e-02
   5.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   5.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   5.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -312,22 +312,22 @@
   5.70000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   5.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  6.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  6.30000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  6.30000000000000e+01  1.50000000000000e+01  -7.30829014486032e-02  1.31114048227623e-02
-  6.30000000000000e+01  2.10000000000000e+01  -1.12462389385726e-01  8.23332341527212e-03
-  6.30000000000000e+01  2.70000000000000e+01  -1.60931328961418e-01  2.45325770005221e-03
-  6.30000000000000e+01  3.30000000000000e+01  -2.12691624659939e-01 -3.49455732811004e-03
-  6.30000000000000e+01  3.90000000000000e+01  -2.57304169725280e-01 -8.47184279304864e-03
-  6.30000000000000e+01  4.50000000000000e+01  -2.82986874513859e-01 -1.12845200896567e-02
-  6.30000000000000e+01  5.10000000000000e+01  -2.82046775489479e-01 -1.11804933456070e-02
-  6.30000000000000e+01  5.70000000000000e+01  -2.54760224904426e-01 -8.18679271908102e-03
-  6.30000000000000e+01  6.30000000000000e+01  -2.09239201387553e-01 -3.09823048394965e-03
-  6.30000000000000e+01  6.90000000000000e+01  -1.57357557069804e-01  2.87734136700596e-03
-  6.30000000000000e+01  7.50000000000000e+01  -1.09336206575395e-01  8.61804076551365e-03
-  6.30000000000000e+01  8.10000000000000e+01  -7.06551155263399e-02  1.34199593877749e-02
-  6.30000000000000e+01  8.70000000000000e+01  -4.24996340819022e-02  1.70246865112406e-02
-  6.30000000000000e+01  9.30000000000000e+01  -2.37026577091199e-02  1.94804695116170e-02
+  6.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  6.30000000000000e+01  9.00000000000000e+00  -4.42130476462198e-02  1.68018862740582e-02
+  6.30000000000000e+01  1.50000000000000e+01  -7.30953603859578e-02  1.31094039272427e-02
+  6.30000000000000e+01  2.10000000000000e+01  -1.12553222834315e-01  8.21867195731054e-03
+  6.30000000000000e+01  2.70000000000000e+01  -1.61364852448732e-01  2.38294625763485e-03
+  6.30000000000000e+01  3.30000000000000e+01  -2.14058733102383e-01 -3.71772652666369e-03
+  6.30000000000000e+01  3.90000000000000e+01  -2.60193491764714e-01 -8.94640916346329e-03
+  6.30000000000000e+01  4.50000000000000e+01  -2.87144308274742e-01 -1.19699468570045e-02
+  6.30000000000000e+01  5.10000000000000e+01  -2.86162326993994e-01 -1.18589229708124e-02
+  6.30000000000000e+01  5.70000000000000e+01  -2.57562000687239e-01 -8.64681832862481e-03
+  6.30000000000000e+01  6.30000000000000e+01  -2.10536538638810e-01 -3.30991780183602e-03
+  6.30000000000000e+01  6.90000000000000e+01  -1.57759714938372e-01  2.81214299691033e-03
+  6.30000000000000e+01  7.50000000000000e+01  -1.09418503391416e-01  8.60477023959047e-03
+  6.30000000000000e+01  8.10000000000000e+01  -7.06661326008450e-02  1.34181903611705e-02
+  6.30000000000000e+01  8.70000000000000e+01  -4.25005895440988e-02  1.70245337244276e-02
+  6.30000000000000e+01  9.30000000000000e+01  -2.37026527965010e-02  1.94804703462101e-02
   6.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   6.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -343,22 +343,22 @@
   6.30000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.30000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  6.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  6.90000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  6.90000000000000e+01  1.50000000000000e+01  -1.14240707475659e-01  8.01663467776393e-03
-  6.90000000000000e+01  2.10000000000000e+01  -1.80219949948826e-01  1.78947518745239e-04
-  6.90000000000000e+01  2.70000000000000e+01  -2.65746903016668e-01 -9.57330880245146e-03
-  6.90000000000000e+01  3.30000000000000e+01  -3.62154146458279e-01 -2.03374536488742e-02
-  6.90000000000000e+01  3.90000000000000e+01  -4.49295777628603e-01 -3.00740625839733e-02
-  6.90000000000000e+01  4.50000000000000e+01  -5.01163094248632e-01 -3.59293595181402e-02
-  6.90000000000000e+01  5.10000000000000e+01  -4.99354384451759e-01 -3.57246656988388e-02
-  6.90000000000000e+01  5.70000000000000e+01  -4.44492583854065e-01 -2.95342618510412e-02
-  6.90000000000000e+01  6.30000000000000e+01  -3.55857100564000e-01 -1.96318166320852e-02
-  6.90000000000000e+01  6.90000000000000e+01  -2.59508503668778e-01 -8.86383110721839e-03
-  6.90000000000000e+01  7.50000000000000e+01  -1.75009208418600e-01  7.92740370203956e-04
-  6.90000000000000e+01  8.10000000000000e+01  -1.10454761532815e-01  8.47871402850777e-03
-  6.90000000000000e+01  8.70000000000000e+01  -6.54855185922513e-02  1.40747270528627e-02
-  6.90000000000000e+01  9.30000000000000e+01  -3.62966665813553e-02  1.78310469739007e-02
+  6.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  6.90000000000000e+01  9.00000000000000e+00  -6.81389424339732e-02  1.37363347665852e-02
+  6.90000000000000e+01  1.50000000000000e+01  -1.14337845995923e-01  8.00096325138188e-03
+  6.90000000000000e+01  2.10000000000000e+01  -1.80220119643190e-01  1.78888073154195e-04
+  6.90000000000000e+01  2.70000000000000e+01  -2.65748067806753e-01 -9.57454753381468e-03
+  6.90000000000000e+01  3.30000000000000e+01  -3.62161912695891e-01 -2.03499945397090e-02
+  6.90000000000000e+01  3.90000000000000e+01  -4.49321699264966e-01 -3.01315368278496e-02
+  6.90000000000000e+01  4.50000000000000e+01  -5.01206365067591e-01 -3.60504317878172e-02
+  6.90000000000000e+01  5.10000000000000e+01  -4.99397369875605e-01 -3.58438860246766e-02
+  6.90000000000000e+01  5.70000000000000e+01  -4.44517769180413e-01 -2.95891031194637e-02
+  6.90000000000000e+01  6.30000000000000e+01  -3.55864393043487e-01 -1.96433944084873e-02
+  6.90000000000000e+01  6.90000000000000e+01  -2.59509554826332e-01 -8.86493539440323e-03
+  6.90000000000000e+01  7.50000000000000e+01  -1.75009353562132e-01  7.92689961327421e-04
+  6.90000000000000e+01  8.10000000000000e+01  -1.10454790532656e-01  8.47871354903328e-03
+  6.90000000000000e+01  8.70000000000000e+01  -6.54855158982110e-02  1.40747289437950e-02
+  6.90000000000000e+01  9.30000000000000e+01  -3.62966594430027e-02  1.78310483781244e-02
   6.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   6.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -374,22 +374,22 @@
   6.90000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   6.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  7.50000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  7.50000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  7.50000000000000e+01  1.50000000000000e+01  -1.66271241869876e-01  1.82802673524826e-03
-  7.50000000000000e+01  2.10000000000000e+01  -2.70513880180216e-01 -1.01099940935327e-02
-  7.50000000000000e+01  2.70000000000000e+01  -4.11456733484773e-01 -2.58649586473404e-02
-  7.50000000000000e+01  3.30000000000000e+01  -5.75805956943008e-01 -4.47607280224695e-02
-  7.50000000000000e+01  3.90000000000000e+01  -7.26338968489393e-01 -6.35437300361775e-02
-  7.50000000000000e+01  4.50000000000000e+01  -8.15384865859448e-01 -7.58325531020565e-02
-  7.50000000000000e+01  5.10000000000000e+01  -8.12442855009552e-01 -7.54342476892430e-02
-  7.50000000000000e+01  5.70000000000000e+01  -7.18424745894029e-01 -6.25443212498629e-02
-  7.50000000000000e+01  6.30000000000000e+01  -5.65407046670154e-01 -4.35465841739538e-02
-  7.50000000000000e+01  6.90000000000000e+01  -4.01352807610048e-01 -2.47296246919346e-02
-  7.50000000000000e+01  7.50000000000000e+01  -2.62365278070198e-01 -9.18532969562894e-03
-  7.50000000000000e+01  8.10000000000000e+01  -1.60934785398455e-01  2.44011112073537e-03
-  7.50000000000000e+01  8.70000000000000e+01  -9.35018889626805e-02  1.05621404013200e-02
-  7.50000000000000e+01  9.30000000000000e+01  -5.12885713774541e-02  1.58896767623501e-02
+  7.50000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  7.50000000000000e+01  9.00000000000000e+00  -9.73135844757227e-02  1.00885706170348e-02
+  7.50000000000000e+01  1.50000000000000e+01  -1.66765815402081e-01  1.74776328146981e-03
+  7.50000000000000e+01  2.10000000000000e+01  -2.70515168326079e-01 -1.01113999476450e-02
+  7.50000000000000e+01  2.70000000000000e+01  -4.11457211749344e-01 -2.58650014200258e-02
+  7.50000000000000e+01  3.30000000000000e+01  -5.75806585150315e-01 -4.47608082407735e-02
+  7.50000000000000e+01  3.90000000000000e+01  -7.26338065956580e-01 -6.35442858091242e-02
+  7.50000000000000e+01  4.50000000000000e+01  -8.15374609588650e-01 -7.58355905656948e-02
+  7.50000000000000e+01  5.10000000000000e+01  -8.12432886264794e-01 -7.54372083311968e-02
+  7.50000000000000e+01  5.70000000000000e+01  -7.18423942957358e-01 -6.25448372660665e-02
+  7.50000000000000e+01  6.30000000000000e+01  -5.65407633188861e-01 -4.35466575130064e-02
+  7.50000000000000e+01  6.90000000000000e+01  -4.01353239926516e-01 -2.47296625975041e-02
+  7.50000000000000e+01  7.50000000000000e+01  -2.62365510100557e-01 -9.18534638618451e-03
+  7.50000000000000e+01  8.10000000000000e+01  -1.60934870925993e-01  2.44010726201038e-03
+  7.50000000000000e+01  8.70000000000000e+01  -9.35019022894833e-02  1.05621416483781e-02
+  7.50000000000000e+01  9.30000000000000e+01  -5.12885646666478e-02  1.58896785917368e-02
   7.50000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   7.50000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   7.50000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -405,22 +405,22 @@
   7.50000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   7.50000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  8.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  8.10000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  8.10000000000000e+01  1.50000000000000e+01  -2.23737863832545e-01 -4.74263821295943e-03
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-  8.10000000000000e+01  8.10000000000000e+01  -2.17283938221430e-01 -4.07834264924847e-03
-  8.10000000000000e+01  8.70000000000000e+01  -1.23483704666331e-01  6.89840993494766e-03
-  8.10000000000000e+01  9.30000000000000e+01  -6.68674401812500e-02  1.38997837608133e-02
+  8.10000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  8.10000000000000e+01  9.00000000000000e+00  -1.28509445298885e-01  6.29288040052503e-03
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+  8.10000000000000e+01  3.30000000000000e+01  -8.35239512893618e-01 -7.86792776334808e-02
+  8.10000000000000e+01  3.90000000000000e+01  -1.04893363795623e+00 -1.15970489311377e-01
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+  8.10000000000000e+01  5.10000000000000e+01  -1.15506287974138e+00 -1.42999183715152e-01
+  8.10000000000000e+01  5.70000000000000e+01  -1.03855534908918e+00 -1.14098561260288e-01
+  8.10000000000000e+01  6.30000000000000e+01  -8.20317384624391e-01 -7.66333997889254e-02
+  8.10000000000000e+01  6.90000000000000e+01  -5.72712220407038e-01 -4.44174063275002e-02
+  8.10000000000000e+01  7.50000000000000e+01  -3.64300237900683e-01 -2.05837447937985e-02
+  8.10000000000000e+01  8.10000000000000e+01  -2.17284101785721e-01 -4.07835304966479e-03
+  8.10000000000000e+01  8.70000000000000e+01  -1.23483745206036e-01  6.89840946046959e-03
+  8.10000000000000e+01  9.30000000000000e+01  -6.68674376156300e-02  1.38997856997102e-02
   8.10000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   8.10000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.10000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -436,22 +436,22 @@
   8.10000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.10000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  8.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  8.70000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  8.70000000000000e+01  1.50000000000000e+01  -2.75671150382294e-01 -1.04943151865995e-02
-  8.70000000000000e+01  2.10000000000000e+01  -4.76356481147050e-01 -3.31206227587992e-02
-  8.70000000000000e+01  2.70000000000000e+01  -7.56779595951385e-01 -6.75802999274007e-02
-  8.70000000000000e+01  3.30000000000000e+01  -1.06869072384436e+00 -1.20151645953998e-01
-  8.70000000000000e+01  3.90000000000000e+01  -1.25507552634516e+00 -1.93496493082723e-01
-  8.70000000000000e+01  4.50000000000000e+01  -1.18349979327968e+00 -2.67524613332385e-01
-  8.70000000000000e+01  5.10000000000000e+01  -1.18504250230860e+00 -2.65712974817903e-01
-  8.70000000000000e+01  5.70000000000000e+01  -1.24805043753604e+00 -1.90040900985827e-01
-  8.70000000000000e+01  6.30000000000000e+01  -1.05133057782365e+00 -1.16925115865956e-01
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-  8.70000000000000e+01  8.10000000000000e+01  -2.69109402381253e-01 -9.94259948863179e-03
-  8.70000000000000e+01  8.70000000000000e+01  -1.50091924996391e-01  3.71933553350406e-03
-  8.70000000000000e+01  9.30000000000000e+01  -8.03054260000659e-02  1.22063832124885e-02
+  8.70000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  8.70000000000000e+01  9.00000000000000e+00  -1.56122948635825e-01  3.01459126079968e-03
+  8.70000000000000e+01  1.50000000000000e+01  -2.79392517296774e-01 -1.11071679619014e-02
+  8.70000000000000e+01  2.10000000000000e+01  -4.76389987032408e-01 -3.32038770909997e-02
+  8.70000000000000e+01  2.70000000000000e+01  -7.56777359747941e-01 -6.75812303775504e-02
+  8.70000000000000e+01  3.30000000000000e+01  -1.06869137062820e+00 -1.20151799483562e-01
+  8.70000000000000e+01  3.90000000000000e+01  -1.25507534396497e+00 -1.93496724990147e-01
+  8.70000000000000e+01  4.50000000000000e+01  -1.18345969280857e+00 -2.67532861586644e-01
+  8.70000000000000e+01  5.10000000000000e+01  -1.18500677420862e+00 -2.65720340851984e-01
+  8.70000000000000e+01  5.70000000000000e+01  -1.24805027451375e+00 -1.90041116350723e-01
+  8.70000000000000e+01  6.30000000000000e+01  -1.05133117378450e+00 -1.16925255553933e-01
+  8.70000000000000e+01  6.90000000000000e+01  -7.37712038152181e-01 -6.51319185537883e-02
+  8.70000000000000e+01  7.50000000000000e+01  -4.61212605887344e-01 -3.14833716152578e-02
+  8.70000000000000e+01  8.10000000000000e+01  -2.69109641973952e-01 -9.94261688971525e-03
+  8.70000000000000e+01  8.70000000000000e+01  -1.50091995890492e-01  3.71933283870424e-03
+  8.70000000000000e+01  9.30000000000000e+01  -8.03054298233271e-02  1.22063849827003e-02
   8.70000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   8.70000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -467,22 +467,22 @@
   8.70000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   8.70000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  9.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  9.30000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  9.30000000000000e+01  1.50000000000000e+01  -3.08709648404201e-01 -1.40789247969730e-02
-  9.30000000000000e+01  2.10000000000000e+01  -5.42586302213686e-01 -4.06485326498604e-02
-  9.30000000000000e+01  2.70000000000000e+01  -8.66917174333613e-01 -8.33972435282460e-02
-  9.30000000000000e+01  3.30000000000000e+01  -1.19448012856485e+00 -1.55542294719419e-01
-  9.30000000000000e+01  3.90000000000000e+01  -1.14237728690484e+00 -2.84937064302882e-01
-  9.30000000000000e+01  4.50000000000000e+01  -1.43461999384881e-03 -5.38001999545868e-01
-  9.30000000000000e+01  5.10000000000000e+01  -5.65917074967506e-02 -5.26796423076061e-01
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-  9.30000000000000e+01  8.70000000000000e+01  -1.66921099867396e-01  1.73884249488505e-03
-  9.30000000000000e+01  9.30000000000000e+01  -8.86288980959628e-02  1.11681160661622e-02
+  9.30000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  9.30000000000000e+01  9.00000000000000e+00  -1.73529346768533e-01  9.83330899846030e-04
+  9.30000000000000e+01  1.50000000000000e+01  -3.14392084750703e-01 -1.50194339636725e-02
+  9.30000000000000e+01  2.10000000000000e+01  -5.42642186101468e-01 -4.08459178478864e-02
+  9.30000000000000e+01  2.70000000000000e+01  -8.66890980936006e-01 -8.34043406296458e-02
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+  9.30000000000000e+01  5.10000000000000e+01  -5.65887020163930e-02 -5.26796982437021e-01
+  9.30000000000000e+01  5.70000000000000e+01  -1.15006915834985e+00 -2.79071966726446e-01
+  9.30000000000000e+01  6.30000000000000e+01  -1.17806545535120e+00 -1.51195321476395e-01
+  9.30000000000000e+01  6.90000000000000e+01  -8.45410877985124e-01 -8.03794588549795e-02
+  9.30000000000000e+01  7.50000000000000e+01  -5.25192574928685e-01 -3.88343349673155e-02
+  9.30000000000000e+01  8.10000000000000e+01  -3.02677876364316e-01 -1.37036124056413e-02
+  9.30000000000000e+01  8.70000000000000e+01  -1.66921192076437e-01  1.73883813416638e-03
+  9.30000000000000e+01  9.30000000000000e+01  -8.86289070454314e-02  1.11681176200044e-02
   9.30000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   9.30000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -498,22 +498,22 @@
   9.30000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.30000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  9.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  9.90000000000000e+01  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  9.90000000000000e+01  1.50000000000000e+01  -3.13101496634303e-01 -1.45515892026999e-02
-  9.90000000000000e+01  2.10000000000000e+01  -5.51526485301771e-01 -4.16738063199527e-02
-  9.90000000000000e+01  2.70000000000000e+01  -8.81562297155013e-01 -8.56599652233310e-02
-  9.90000000000000e+01  3.30000000000000e+01  -1.20808466685431e+00 -1.61030783059224e-01
-  9.90000000000000e+01  3.90000000000000e+01  -1.09135728972152e+00 -3.02252963036058e-01
-  9.90000000000000e+01  4.50000000000000e+01  -8.43358085373139e-01 -1.33450708288117e+00
-  9.90000000000000e+01  5.10000000000000e+01   7.02259192951009e-01 -6.73990244376505e-01
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-  9.90000000000000e+01  6.30000000000000e+01  -1.19208821682903e+00 -1.56498319927155e-01
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-  9.90000000000000e+01  8.70000000000000e+01  -1.69156997056944e-01  1.47729720105312e-03
-  9.90000000000000e+01  9.30000000000000e+01  -8.97250006915601e-02  1.10319862495628e-02
+  9.90000000000000e+01  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  9.90000000000000e+01  9.00000000000000e+00  -1.75837647874754e-01  7.15863020177644e-04
+  9.90000000000000e+01  1.50000000000000e+01  -3.19087880411105e-01 -1.55430840395064e-02
+  9.90000000000000e+01  2.10000000000000e+01  -5.51585092701341e-01 -4.18933461697154e-02
+  9.90000000000000e+01  2.70000000000000e+01  -8.81527715313172e-01 -8.56691583842698e-02
+  9.90000000000000e+01  3.30000000000000e+01  -1.20808494734469e+00 -1.61030975429425e-01
+  9.90000000000000e+01  3.90000000000000e+01  -1.09135578514854e+00 -3.02253285619645e-01
+  9.90000000000000e+01  4.50000000000000e+01  -8.43360691231809e-01 -1.33450740603755e+00
+  9.90000000000000e+01  5.10000000000000e+01   7.02255735475176e-01 -6.73989565292389e-01
+  9.90000000000000e+01  5.70000000000000e+01  -1.10260412167890e+00 -2.95909522373010e-01
+  9.90000000000000e+01  6.30000000000000e+01  -1.19208847821533e+00 -1.56498492496617e-01
+  9.90000000000000e+01  6.90000000000000e+01  -8.59759262554660e-01 -8.25588166487069e-02
+  9.90000000000000e+01  7.50000000000000e+01  -5.33830753312909e-01 -3.98408191314044e-02
+  9.90000000000000e+01  8.10000000000000e+01  -3.07180501954716e-01 -1.42068242563210e-02
+  9.90000000000000e+01  8.70000000000000e+01  -1.69157092194027e-01  1.47729260605605e-03
+  9.90000000000000e+01  9.30000000000000e+01  -8.97250103773734e-02  1.10319877689753e-02
   9.90000000000000e+01  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   9.90000000000000e+01  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -529,22 +529,22 @@
   9.90000000000000e+01  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   9.90000000000000e+01  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.05000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.05000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  1.05000000000000e+02  1.50000000000000e+01  -2.87492549904398e-01 -1.17829784517237e-02
-  1.05000000000000e+02  2.10000000000000e+01  -4.99844179441176e-01 -3.57775907743657e-02
-  1.05000000000000e+02  2.70000000000000e+01  -7.96109302904741e-01 -7.30111344880651e-02
-  1.05000000000000e+02  3.30000000000000e+01  -1.11731308755062e+00 -1.31778471884272e-01
-  1.05000000000000e+02  3.90000000000000e+01  -1.25586613333789e+00 -2.19963242533241e-01
-  1.05000000000000e+02  4.50000000000000e+01  -1.03188320783626e+00 -3.19263752363513e-01
-  1.05000000000000e+02  5.10000000000000e+01  -1.03703809503667e+00 -3.16964383710018e-01
-  1.05000000000000e+02  5.70000000000000e+01  -1.25212310694295e+00 -2.15853218988085e-01
-  1.05000000000000e+02  6.30000000000000e+01  -1.09994173261738e+00 -1.28196052616247e-01
-  1.05000000000000e+02  6.90000000000000e+01  -7.76131373548912e-01 -7.03704941336901e-02
-  1.05000000000000e+02  7.50000000000000e+01  -4.83899562375671e-01 -3.40711096152526e-02
-  1.05000000000000e+02  8.10000000000000e+01  -2.81061038075050e-01 -1.12839691383702e-02
-  1.05000000000000e+02  8.70000000000000e+01  -1.56117235887121e-01  3.00777355396872e-03
-  1.05000000000000e+02  9.30000000000000e+01  -8.33005524074234e-02  1.18318443607379e-02
+  1.05000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.05000000000000e+02  9.00000000000000e+00  -1.62361087640281e-01  2.28365168457767e-03
+  1.05000000000000e+02  1.50000000000000e+01  -2.91851857845502e-01 -1.25021566639191e-02
+  1.05000000000000e+02  2.10000000000000e+01  -4.99885572443008e-01 -3.58925283159664e-02
+  1.05000000000000e+02  2.70000000000000e+01  -7.96103259474920e-01 -7.30130800556891e-02
+  1.05000000000000e+02  3.30000000000000e+01  -1.11731365324412e+00 -1.31778635586385e-01
+  1.05000000000000e+02  3.90000000000000e+01  -1.25586554891919e+00 -2.19963509906751e-01
+  1.05000000000000e+02  4.50000000000000e+01  -1.03188163781487e+00 -3.19264065222258e-01
+  1.05000000000000e+02  5.10000000000000e+01  -1.03703657217393e+00 -3.16964685806144e-01
+  1.05000000000000e+02  5.70000000000000e+01  -1.25212256732419e+00 -2.15853466618822e-01
+  1.05000000000000e+02  6.30000000000000e+01  -1.09994225358931e+00 -1.28196201039232e-01
+  1.05000000000000e+02  6.90000000000000e+01  -7.76132088242620e-01 -7.03705893234098e-02
+  1.05000000000000e+02  7.50000000000000e+01  -4.83900087644293e-01 -3.40711596473286e-02
+  1.05000000000000e+02  8.10000000000000e+01  -2.81061295202909e-01 -1.12839882367167e-02
+  1.05000000000000e+02  8.70000000000000e+01  -1.56117314254901e-01  3.00777028341314e-03
+  1.05000000000000e+02  9.30000000000000e+01  -8.33005579782573e-02  1.18318460624625e-02
   1.05000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.05000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -560,22 +560,22 @@
   1.05000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.05000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.11000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.11000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  1.11000000000000e+02  1.50000000000000e+01  -2.39594231788411e-01 -6.51547302189004e-03
-  1.11000000000000e+02  2.10000000000000e+01  -4.06154344539352e-01 -2.52442452817199e-02
-  1.11000000000000e+02  2.70000000000000e+01  -6.38394992958446e-01 -5.23251145020252e-02
-  1.11000000000000e+02  3.30000000000000e+01  -9.08195559776234e-01 -8.99603457953217e-02
-  1.11000000000000e+02  3.90000000000000e+01  -1.12980310942798e+00 -1.35268021462350e-01
-  1.11000000000000e+02  4.50000000000000e+01  -1.22644822357491e+00 -1.71023243700368e-01
-  1.11000000000000e+02  5.10000000000000e+01  -1.22348569473267e+00 -1.70033067328821e-01
-  1.11000000000000e+02  5.70000000000000e+01  -1.11942328361249e+00 -1.33039090061012e-01
-  1.11000000000000e+02  6.30000000000000e+01  -8.92247569253792e-01 -8.76085559455678e-02
-  1.11000000000000e+02  6.90000000000000e+01  -6.22259417142643e-01 -5.03920344531086e-02
-  1.11000000000000e+02  7.50000000000000e+01  -3.93410048030796e-01 -2.38390835158457e-02
-  1.11000000000000e+02  8.10000000000000e+01  -2.33000211211067e-01 -5.86677838857603e-03
-  1.11000000000000e+02  8.70000000000000e+01  -1.31640859424035e-01  5.91709899939206e-03
-  1.11000000000000e+02  9.30000000000000e+01  -7.10246051345373e-02  1.33736355678004e-02
+  1.11000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.11000000000000e+02  9.00000000000000e+00  -1.36984478097326e-01  5.27902061280423e-03
+  1.11000000000000e+02  1.50000000000000e+01  -2.41765194188555e-01 -6.87115439792865e-03
+  1.11000000000000e+02  2.10000000000000e+01  -4.06169135657260e-01 -2.52720605386134e-02
+  1.11000000000000e+02  2.70000000000000e+01  -6.38395526213967e-01 -5.23252508195102e-02
+  1.11000000000000e+02  3.30000000000000e+01  -9.08196333370798e-01 -8.99604707176635e-02
+  1.11000000000000e+02  3.90000000000000e+01  -1.12980363285676e+00 -1.35268185716067e-01
+  1.11000000000000e+02  4.50000000000000e+01  -1.22644835260459e+00 -1.71023441318811e-01
+  1.11000000000000e+02  5.10000000000000e+01  -1.22348582295184e+00 -1.70033260524029e-01
+  1.11000000000000e+02  5.70000000000000e+01  -1.11942378185991e+00 -1.33039244808393e-01
+  1.11000000000000e+02  6.30000000000000e+01  -8.92248284846178e-01 -8.76086703874281e-02
+  1.11000000000000e+02  6.90000000000000e+01  -6.22260070191223e-01 -5.03921062558988e-02
+  1.11000000000000e+02  7.50000000000000e+01  -3.93410465618366e-01 -2.38391197228297e-02
+  1.11000000000000e+02  8.10000000000000e+01  -2.33000397689980e-01 -5.86679083777733e-03
+  1.11000000000000e+02  8.70000000000000e+01  -1.31640908752378e-01  5.91709790493363e-03
+  1.11000000000000e+02  9.30000000000000e+01  -7.10246042814798e-02  1.33736374795347e-02
   1.11000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.11000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -591,22 +591,22 @@
   1.11000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.11000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.17000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.17000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  1.17000000000000e+02  1.50000000000000e+01  -1.82381577712272e-01 -3.91272995445570e-05
-  1.17000000000000e+02  2.10000000000000e+01  -2.99492600354043e-01 -1.33551979292883e-02
-  1.17000000000000e+02  2.70000000000000e+01  -4.59353824960321e-01 -3.12673656457004e-02
-  1.17000000000000e+02  3.30000000000000e+01  -6.46780713638853e-01 -5.33693273218043e-02
-  1.17000000000000e+02  3.90000000000000e+01  -8.17498823948574e-01 -7.61164034561235e-02
-  1.17000000000000e+02  4.50000000000000e+01  -9.16911407038721e-01 -9.14829063197811e-02
-  1.17000000000000e+02  5.10000000000000e+01  -9.13683537779126e-01 -9.09986689631673e-02
-  1.17000000000000e+02  5.70000000000000e+01  -8.08681384798937e-01 -7.49231429714600e-02
-  1.17000000000000e+02  6.30000000000000e+01  -6.35058448687896e-01 -5.19575346245097e-02
-  1.17000000000000e+02  6.90000000000000e+01  -4.47961521015122e-01 -2.99795680539136e-02
-  1.17000000000000e+02  7.50000000000000e+01  -2.90374380289253e-01 -1.23283830834535e-02
-  1.17000000000000e+02  8.10000000000000e+01  -1.76650657136364e-01  6.02375764459565e-04
-  1.17000000000000e+02  8.70000000000000e+01  -1.01988927575254e-01  9.51550030003773e-03
-  1.17000000000000e+02  9.30000000000000e+01  -5.57471123824140e-02  1.53172716681929e-02
+  1.17000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.17000000000000e+02  9.00000000000000e+00  -1.06149344976403e-01  9.00291663558986e-03
+  1.17000000000000e+02  1.50000000000000e+01  -1.83108187523110e-01 -1.57279514130928e-04
+  1.17000000000000e+02  2.10000000000000e+01  -2.99494997456426e-01 -1.33582389302714e-02
+  1.17000000000000e+02  2.70000000000000e+01  -4.59354366543761e-01 -3.12674166310562e-02
+  1.17000000000000e+02  3.30000000000000e+01  -6.46781434290234e-01 -5.33694084315066e-02
+  1.17000000000000e+02  3.90000000000000e+01  -8.17499597939989e-01 -7.61165116482202e-02
+  1.17000000000000e+02  4.50000000000000e+01  -9.16912151830441e-01 -9.14830294933773e-02
+  1.17000000000000e+02  5.10000000000000e+01  -9.13684271001462e-01 -9.09987899862048e-02
+  1.17000000000000e+02  5.70000000000000e+01  -8.08682124287775e-01 -7.49232457604902e-02
+  1.17000000000000e+02  6.30000000000000e+01  -6.35059118493837e-01 -5.19576092807084e-02
+  1.17000000000000e+02  6.90000000000000e+01  -4.47962011390579e-01 -2.99796131412327e-02
+  1.17000000000000e+02  7.50000000000000e+01  -2.90374653791923e-01 -1.23284037964994e-02
+  1.17000000000000e+02  8.10000000000000e+01  -1.76650763459204e-01  6.02370235441483e-04
+  1.17000000000000e+02  8.70000000000000e+01  -1.01988947687721e-01  9.51550115726147e-03
+  1.17000000000000e+02  9.30000000000000e+01  -5.57471064796523e-02  1.53172735636674e-02
   1.17000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.17000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -622,22 +622,22 @@
   1.17000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.17000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.23000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.23000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  1.23000000000000e+02  1.50000000000000e+01  -1.28006586712693e-01  6.35380654689500e-03
-  1.23000000000000e+02  2.10000000000000e+01  -2.03607441684697e-01 -2.52232337914763e-03
-  1.23000000000000e+02  2.70000000000000e+01  -3.02883984584589e-01 -1.37360074851737e-02
-  1.23000000000000e+02  3.30000000000000e+01  -4.16051621807366e-01 -2.63807174142411e-02
-  1.23000000000000e+02  3.90000000000000e+01  -5.19069933151223e-01 -3.81106510060009e-02
-  1.23000000000000e+02  4.50000000000000e+01  -5.80557224412154e-01 -4.53347579214990e-02
-  1.23000000000000e+02  5.10000000000000e+01  -5.78443475045166e-01 -4.50871121698480e-02
-  1.23000000000000e+02  5.70000000000000e+01  -5.13457457951309e-01 -3.74670626743282e-02
-  1.23000000000000e+02  6.30000000000000e+01  -4.08717919610346e-01 -2.55562362961686e-02
-  1.23000000000000e+02  6.90000000000000e+01  -2.95674340018449e-01 -1.29225429427789e-02
-  1.23000000000000e+02  7.50000000000000e+01  -1.97650822611718e-01 -1.82907416786831e-03
-  1.23000000000000e+02  8.10000000000000e+01  -1.23780565613774e-01  6.86208233037622e-03
-  1.23000000000000e+02  8.70000000000000e+01  -7.30005585586927e-02  1.31236300771911e-02
-  1.23000000000000e+02  9.30000000000000e+01  -4.03587449072571e-02  1.73025549846526e-02
+  1.23000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.23000000000000e+02  9.00000000000000e+00  -7.59644027931241e-02  1.27482014504646e-02
+  1.23000000000000e+02  1.50000000000000e+01  -1.28167393722303e-01  6.32782423925581e-03
+  1.23000000000000e+02  2.10000000000000e+01  -2.03607722279909e-01 -2.52247751830359e-03
+  1.23000000000000e+02  2.70000000000000e+01  -3.02884300061830e-01 -1.37360323851878e-02
+  1.23000000000000e+02  3.30000000000000e+01  -4.16052101786278e-01 -2.63807604409066e-02
+  1.23000000000000e+02  3.90000000000000e+01  -5.19070533565001e-01 -3.81107104028979e-02
+  1.23000000000000e+02  4.50000000000000e+01  -5.80557877398226e-01 -4.53348265445100e-02
+  1.23000000000000e+02  5.10000000000000e+01  -5.78444118634367e-01 -4.50871796667277e-02
+  1.23000000000000e+02  5.70000000000000e+01  -5.13458032971702e-01 -3.74671191802555e-02
+  1.23000000000000e+02  6.30000000000000e+01  -4.08718366200144e-01 -2.55562757793794e-02
+  1.23000000000000e+02  6.90000000000000e+01  -2.95674624161327e-01 -1.29225647148090e-02
+  1.23000000000000e+02  7.50000000000000e+01  -1.97650959522628e-01 -1.82908227916115e-03
+  1.23000000000000e+02  8.10000000000000e+01  -1.23780607146525e-01  6.86208176018054e-03
+  1.23000000000000e+02  8.70000000000000e+01  -7.30005591086569e-02  1.31236318990841e-02
+  1.23000000000000e+02  9.30000000000000e+01  -4.03587375377213e-02  1.73025565340604e-02
   1.23000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.23000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.23000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -653,22 +653,22 @@
   1.23000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.23000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.29000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.29000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  1.29000000000000e+02  1.50000000000000e+01  -8.35317542699391e-02  1.17997195893702e-02
-  1.29000000000000e+02  2.10000000000000e+01  -1.29405751615904e-01  6.17942889116123e-03
-  1.29000000000000e+02  2.70000000000000e+01  -1.86885503376402e-01 -5.93430488443120e-04
-  1.29000000000000e+02  3.30000000000000e+01  -2.49718119986212e-01 -7.76743067171541e-03
-  1.29000000000000e+02  3.90000000000000e+01  -3.05266468754815e-01 -1.40001579974165e-02
-  1.29000000000000e+02  4.50000000000000e+01  -3.37915556068525e-01 -1.76433025355849e-02
-  1.29000000000000e+02  5.10000000000000e+01  -3.36739733457963e-01 -1.75112388884872e-02
-  1.29000000000000e+02  5.70000000000000e+01  -3.02125940372581e-01 -1.36460689529692e-02
-  1.29000000000000e+02  6.30000000000000e+01  -2.45542781848051e-01 -7.29037904020686e-03
-  1.29000000000000e+02  6.90000000000000e+01  -1.82653245618855e-01 -9.68280740420694e-05
-  1.29000000000000e+02  7.50000000000000e+01  -1.25767068791051e-01  6.62205542468052e-03
-  1.29000000000000e+02  8.10000000000000e+01  -8.07641595800810e-02  1.21477459088095e-02
-  1.29000000000000e+02  8.70000000000000e+01  -4.84122535955971e-02  1.62600389456831e-02
-  1.29000000000000e+02  9.30000000000000e+01  -2.69644883395515e-02  1.90517655449709e-02
+  1.29000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.29000000000000e+02  9.00000000000000e+00  -5.03652318597769e-02  1.60073157277392e-02
+  1.29000000000000e+02  1.50000000000000e+01  -8.35550399708056e-02  1.17959754206247e-02
+  1.29000000000000e+02  2.10000000000000e+01  -1.29405809359876e-01  6.17942412933162e-03
+  1.29000000000000e+02  2.70000000000000e+01  -1.86885635834777e-01 -5.93438421165226e-04
+  1.29000000000000e+02  3.30000000000000e+01  -2.49718348405864e-01 -7.76744711814179e-03
+  1.29000000000000e+02  3.90000000000000e+01  -3.05266782031320e-01 -1.40001826841952e-02
+  1.29000000000000e+02  4.50000000000000e+01  -3.37915915777919e-01 -1.76433320543904e-02
+  1.29000000000000e+02  5.10000000000000e+01  -3.36740087930427e-01 -1.75112678744821e-02
+  1.29000000000000e+02  5.70000000000000e+01  -3.02126239953009e-01 -1.36460922696859e-02
+  1.29000000000000e+02  6.30000000000000e+01  -2.45542993101699e-01 -7.29039381257303e-03
+  1.29000000000000e+02  6.90000000000000e+01  -1.82653362726445e-01 -9.68345441911742e-05
+  1.29000000000000e+02  7.50000000000000e+01  -1.25767113138917e-01  6.62205463076480e-03
+  1.29000000000000e+02  8.10000000000000e+01  -8.07641646722709e-02  1.21477475368479e-02
+  1.29000000000000e+02  8.70000000000000e+01  -4.84122467359863e-02  1.62600406905421e-02
+  1.29000000000000e+02  9.30000000000000e+01  -2.69644826501884e-02  1.90517665417107e-02
   1.29000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.29000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.29000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -684,22 +684,22 @@
   1.29000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.29000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.35000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.35000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  1.35000000000000e+02  1.50000000000000e+01  -5.08117499324778e-02  1.59498995999898e-02
-  1.35000000000000e+02  2.10000000000000e+01  -7.73689047719194e-02  1.25714637747527e-02
-  1.35000000000000e+02  2.70000000000000e+01  -1.09252816535235e-01  8.62173741793793e-03
-  1.35000000000000e+02  3.30000000000000e+01  -1.42649206294193e-01  4.59672048453072e-03
-  1.35000000000000e+02  3.90000000000000e+01  -1.71176302394111e-01  1.23501551404298e-03
-  1.35000000000000e+02  4.50000000000000e+01  -1.87575793942247e-01 -6.70629335868714e-04
-  1.35000000000000e+02  5.10000000000000e+01  -1.86962173009628e-01 -5.98724681200443e-04
-  1.35000000000000e+02  5.70000000000000e+01  -1.69516883249133e-01  1.43129473224538e-03
-  1.35000000000000e+02  6.30000000000000e+01  -1.40388600320247e-01  4.86902841014149e-03
-  1.35000000000000e+02  6.90000000000000e+01  -1.06882753353596e-01  8.91431539438651e-03
-  1.35000000000000e+02  7.50000000000000e+01  -7.52542305856809e-02  1.28392887684706e-02
-  1.35000000000000e+02  8.10000000000000e+01  -4.91396282541737e-02  1.61661681232738e-02
-  1.35000000000000e+02  8.70000000000000e+01  -2.97290113464362e-02  1.86891944457090e-02
-  1.35000000000000e+02  9.30000000000000e+01  -1.66117242062212e-02  2.04157206820989e-02
+  1.35000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.35000000000000e+02  9.00000000000000e+00  -3.09253329854027e-02  1.85321885519831e-02
+  1.35000000000000e+02  1.50000000000000e+01  -5.08139414959972e-02  1.59495487420072e-02
+  1.35000000000000e+02  2.10000000000000e+01  -7.73689111731956e-02  1.25714651002481e-02
+  1.35000000000000e+02  2.70000000000000e+01  -1.09252848614686e-01  8.62173726250141e-03
+  1.35000000000000e+02  3.30000000000000e+01  -1.42649275958147e-01  4.59671764401993e-03
+  1.35000000000000e+02  3.90000000000000e+01  -1.71176409501587e-01  1.23500973818108e-03
+  1.35000000000000e+02  4.50000000000000e+01  -1.87575923381432e-01 -6.70636937296839e-04
+  1.35000000000000e+02  5.10000000000000e+01  -1.86962300208135e-01 -5.98732069011966e-04
+  1.35000000000000e+02  5.70000000000000e+01  -1.69516984591705e-01  1.43128950325120e-03
+  1.35000000000000e+02  6.30000000000000e+01  -1.40388662956361e-01  4.86902623182339e-03
+  1.35000000000000e+02  6.90000000000000e+01  -1.06882779343316e-01  8.91431581076333e-03
+  1.35000000000000e+02  7.50000000000000e+01  -7.52542328966774e-02  1.28392904804364e-02
+  1.35000000000000e+02  8.10000000000000e+01  -4.91396216541721e-02  1.61661698612230e-02
+  1.35000000000000e+02  8.70000000000000e+01  -2.97290052024955e-02  1.86891955597266e-02
+  1.35000000000000e+02  9.30000000000000e+01  -1.66117213405257e-02  2.04157211458951e-02
   1.35000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.35000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.35000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -715,22 +715,22 @@
   1.35000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.35000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.41000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.41000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  1.41000000000000e+02  1.50000000000000e+01  -2.87154615704083e-02  1.88217543974636e-02
-  1.41000000000000e+02  2.10000000000000e+01  -4.33673418655749e-02  1.69115641429558e-02
-  1.41000000000000e+02  2.70000000000000e+01  -6.04736360951691e-02  1.47116006354135e-02
-  1.41000000000000e+02  3.30000000000000e+01  -7.78170891460334e-02  1.25161739522562e-02
-  1.41000000000000e+02  3.90000000000000e+01  -9.21963290715356e-02  1.07228262678561e-02
-  1.41000000000000e+02  4.50000000000000e+01  -1.00290979110352e-01  9.72390613948836e-03
-  1.41000000000000e+02  5.10000000000000e+01  -9.99790840402621e-02  9.76262595616940e-03
-  1.41000000000000e+02  5.70000000000000e+01  -9.13425321912860e-02  1.08295539674071e-02
-  1.41000000000000e+02  6.30000000000000e+01  -7.66282986665563e-02  1.26665885669291e-02
-  1.41000000000000e+02  6.90000000000000e+01  -5.91938021908305e-02  1.48758783310176e-02
-  1.41000000000000e+02  7.50000000000000e+01  -4.21969047340897e-02  1.70638255685978e-02
-  1.41000000000000e+02  8.10000000000000e+01  -2.77725618482000e-02  1.89456739766976e-02
-  1.41000000000000e+02  8.70000000000000e+01  -1.68584883248640e-02  2.03830969987383e-02
-  1.41000000000000e+02  9.30000000000000e+01  -9.42304383393532e-03  2.13678825217991e-02
+  1.41000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.41000000000000e+02  9.00000000000000e+00  -1.75379763435634e-02  2.02932158162614e-02
+  1.41000000000000e+02  1.50000000000000e+01  -2.87154567277322e-02  1.88217553215868e-02
+  1.41000000000000e+02  2.10000000000000e+01  -4.33673362956960e-02  1.69115655595822e-02
+  1.41000000000000e+02  2.70000000000000e+01  -6.04736339262175e-02  1.47116022629795e-02
+  1.41000000000000e+02  3.30000000000000e+01  -7.78170949049107e-02  1.25161753855011e-02
+  1.41000000000000e+02  3.90000000000000e+01  -9.21963443029138e-02  1.07228272682389e-02
+  1.41000000000000e+02  4.50000000000000e+01  -1.00291000455611e-01  9.72390682450567e-03
+  1.41000000000000e+02  5.10000000000000e+01  -9.99791046383936e-02  9.76262671068745e-03
+  1.41000000000000e+02  5.70000000000000e+01  -9.13425455124912e-02  1.08295551459924e-02
+  1.41000000000000e+02  6.30000000000000e+01  -7.66283021171349e-02  1.26665902170664e-02
+  1.41000000000000e+02  6.90000000000000e+01  -5.91937980234113e-02  1.48758801493185e-02
+  1.41000000000000e+02  7.50000000000000e+01  -4.21968977813342e-02  1.70638271216710e-02
+  1.41000000000000e+02  8.10000000000000e+01  -2.77725561659063e-02  1.89456749890854e-02
+  1.41000000000000e+02  8.70000000000000e+01  -1.68584854347085e-02  2.03830974686316e-02
+  1.41000000000000e+02  9.30000000000000e+01  -9.42304321958019e-03  2.13678826266055e-02
   1.41000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.41000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.41000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
@@ -746,22 +746,22 @@
   1.41000000000000e+02  1.71000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.41000000000000e+02  1.77000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
 
-  1.47000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  0.00000000000000e+00
-  1.47000000000000e+02  9.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  1.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  2.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  2.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  3.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  3.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  4.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  5.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  5.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  6.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  6.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  7.50000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  8.10000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  8.70000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
-  1.47000000000000e+02  9.30000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  3.00000000000000e+00   0.00000000000000e+00  2.26204233738403e-02
+  1.47000000000000e+02  9.00000000000000e+00  -9.12571999810716e-03  2.14060017300682e-02
+  1.47000000000000e+02  1.50000000000000e+01  -1.48793350331183e-02  2.06403290346645e-02
+  1.47000000000000e+02  2.10000000000000e+01  -2.22772385534842e-02  1.96558396841767e-02
+  1.47000000000000e+02  2.70000000000000e+01  -3.06508739958044e-02  1.85415030487857e-02
+  1.47000000000000e+02  3.30000000000000e+01  -3.88123803059174e-02  1.74553958801634e-02
+  1.47000000000000e+02  3.90000000000000e+01  -4.53164985196730e-02  1.65898486209800e-02
+  1.47000000000000e+02  4.50000000000000e+01  -4.88710002529256e-02  1.61168268935346e-02
+  1.47000000000000e+02  5.10000000000000e+01  -4.87300934963200e-02  1.61355783142456e-02
+  1.47000000000000e+02  5.70000000000000e+01  -4.49237976060419e-02  1.66421080031593e-02
+  1.47000000000000e+02  6.30000000000000e+01  -3.82487243582876e-02  1.75304054117494e-02
+  1.47000000000000e+02  6.90000000000000e+01  -3.00230667544386e-02  1.86250496294598e-02
+  1.47000000000000e+02  7.50000000000000e+01  -2.16862001427099e-02  1.97344931864202e-02
+  1.47000000000000e+02  8.10000000000000e+01  -1.43939276047401e-02  2.07049255034573e-02
+  1.47000000000000e+02  8.70000000000000e+01  -8.77251055391915e-03  2.14530057137424e-02
+  1.47000000000000e+02  9.30000000000000e+01  -4.90896485059394e-03  2.19671540247572e-02
   1.47000000000000e+02  9.90000000000000e+01   0.00000000000000e+00  2.26204233738403e-02
   1.47000000000000e+02  1.05000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
   1.47000000000000e+02  1.11000000000000e+02   0.00000000000000e+00  0.00000000000000e+00
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
index ea3222be0..0ed683acc 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   2.84963690968115e+01
-  0.00000000000000e+00  6.00000000000000e+00   2.84963690968115e+01
-  0.00000000000000e+00  1.20000000000000e+01   2.84741008963900e+01
-  0.00000000000000e+00  1.80000000000000e+01   2.84061147643490e+01
-  0.00000000000000e+00  2.40000000000000e+01   2.82891905871150e+01
-  0.00000000000000e+00  3.00000000000000e+01   2.81189382200150e+01
-  0.00000000000000e+00  3.60000000000000e+01   2.78909910897216e+01
-  0.00000000000000e+00  4.20000000000000e+01   2.76022549326550e+01
-  0.00000000000000e+00  4.80000000000000e+01   2.72519651526014e+01
-  0.00000000000000e+00  5.40000000000000e+01   2.68423669405244e+01
-  0.00000000000000e+00  6.00000000000000e+01   2.63789185872647e+01
-  0.00000000000000e+00  6.60000000000000e+01   2.58700176214595e+01
-  0.00000000000000e+00  7.20000000000000e+01   2.53263418363271e+01
-  0.00000000000000e+00  7.80000000000000e+01   2.47599549445986e+01
-  0.00000000000000e+00  8.40000000000000e+01   2.41833490421025e+01
-  0.00000000000000e+00  9.00000000000000e+01   2.36085774608959e+01
-  0.00000000000000e+00  9.60000000000000e+01   2.30465838634514e+01
-  0.00000000000000e+00  1.02000000000000e+02   2.25067808938089e+01
-  0.00000000000000e+00  1.08000000000000e+02   2.19968651378686e+01
-  0.00000000000000e+00  1.14000000000000e+02   2.15228217437135e+01
-  0.00000000000000e+00  1.20000000000000e+02   2.10890528488593e+01
-  0.00000000000000e+00  1.26000000000000e+02   2.06985825982044e+01
-  0.00000000000000e+00  1.32000000000000e+02   2.03533010697633e+01
-  0.00000000000000e+00  1.38000000000000e+02   2.00542216819697e+01
-  0.00000000000000e+00  1.44000000000000e+02   1.98017271836111e+01
-  0.00000000000000e+00  1.50000000000000e+02   1.95957869609813e+01
-  0.00000000000000e+00  1.56000000000000e+02   1.94361407725487e+01
-  0.00000000000000e+00  1.62000000000000e+02   1.93224432663145e+01
-  0.00000000000000e+00  1.68000000000000e+02   1.92543735528885e+01
-  0.00000000000000e+00  1.74000000000000e+02   1.92317102941247e+01
-  0.00000000000000e+00  1.80000000000000e+02   1.92317102941247e+01
+  0.00000000000000e+00  0.00000000000000e+00   2.92489839134867e+01
+  0.00000000000000e+00  6.00000000000000e+00   2.92489839134867e+01
+  0.00000000000000e+00  1.20000000000000e+01   2.92261320403137e+01
+  0.00000000000000e+00  1.80000000000000e+01   2.91562346379469e+01
+  0.00000000000000e+00  2.40000000000000e+01   2.90356497847256e+01
+  0.00000000000000e+00  3.00000000000000e+01   2.88594293526727e+01
+  0.00000000000000e+00  3.60000000000000e+01   2.86226516563373e+01
+  0.00000000000000e+00  4.20000000000000e+01   2.83217973600258e+01
+  0.00000000000000e+00  4.80000000000000e+01   2.79559076685968e+01
+  0.00000000000000e+00  5.40000000000000e+01   2.75273244947310e+01
+  0.00000000000000e+00  6.00000000000000e+01   2.70419010305750e+01
+  0.00000000000000e+00  6.60000000000000e+01   2.65086801504393e+01
+  0.00000000000000e+00  7.20000000000000e+01   2.59391441479338e+01
+  0.00000000000000e+00  7.80000000000000e+01   2.53462079951717e+01
+  0.00000000000000e+00  8.40000000000000e+01   2.47431547457075e+01
+  0.00000000000000e+00  9.00000000000000e+01   2.41426898517565e+01
+  0.00000000000000e+00  9.60000000000000e+01   2.35562353164519e+01
+  0.00000000000000e+00  1.02000000000000e+02   2.29935205945621e+01
+  0.00000000000000e+00  1.08000000000000e+02   2.24624444306490e+01
+  0.00000000000000e+00  1.14000000000000e+02   2.19691287255185e+01
+  0.00000000000000e+00  1.20000000000000e+02   2.15180641019933e+01
+  0.00000000000000e+00  1.26000000000000e+02   2.11123154796388e+01
+  0.00000000000000e+00  1.32000000000000e+02   2.07537684285168e+01
+  0.00000000000000e+00  1.38000000000000e+02   2.04433957977140e+01
+  0.00000000000000e+00  1.44000000000000e+02   2.01815168648865e+01
+  0.00000000000000e+00  1.50000000000000e+02   1.99680278595439e+01
+  0.00000000000000e+00  1.56000000000000e+02   1.98025966700295e+01
+  0.00000000000000e+00  1.62000000000000e+02   1.96848154102709e+01
+  0.00000000000000e+00  1.68000000000000e+02   1.96143153690804e+01
+  0.00000000000000e+00  1.74000000000000e+02   1.95908453750447e+01
+  0.00000000000000e+00  1.80000000000000e+02   1.95908453750447e+01
 
-  6.00000000000000e+00  0.00000000000000e+00   2.84963690968115e+01
-  6.00000000000000e+00  6.00000000000000e+00   2.84963690968115e+01
-  6.00000000000000e+00  1.20000000000000e+01   2.84741008963900e+01
-  6.00000000000000e+00  1.80000000000000e+01   2.84061147643490e+01
-  6.00000000000000e+00  2.40000000000000e+01   2.82891905871150e+01
-  6.00000000000000e+00  3.00000000000000e+01   2.81189382200150e+01
-  6.00000000000000e+00  3.60000000000000e+01   2.78909910897216e+01
-  6.00000000000000e+00  4.20000000000000e+01   2.76022549326550e+01
-  6.00000000000000e+00  4.80000000000000e+01   2.72519651526014e+01
-  6.00000000000000e+00  5.40000000000000e+01   2.68423669405244e+01
-  6.00000000000000e+00  6.00000000000000e+01   2.63789185872647e+01
-  6.00000000000000e+00  6.60000000000000e+01   2.58700176214595e+01
-  6.00000000000000e+00  7.20000000000000e+01   2.53263418363271e+01
-  6.00000000000000e+00  7.80000000000000e+01   2.47599549445986e+01
-  6.00000000000000e+00  8.40000000000000e+01   2.41833490421025e+01
-  6.00000000000000e+00  9.00000000000000e+01   2.36085774608959e+01
-  6.00000000000000e+00  9.60000000000000e+01   2.30465838634514e+01
-  6.00000000000000e+00  1.02000000000000e+02   2.25067808938089e+01
-  6.00000000000000e+00  1.08000000000000e+02   2.19968651378686e+01
-  6.00000000000000e+00  1.14000000000000e+02   2.15228217437135e+01
-  6.00000000000000e+00  1.20000000000000e+02   2.10890528488593e+01
-  6.00000000000000e+00  1.26000000000000e+02   2.06985825982044e+01
-  6.00000000000000e+00  1.32000000000000e+02   2.03533010697633e+01
-  6.00000000000000e+00  1.38000000000000e+02   2.00542216819697e+01
-  6.00000000000000e+00  1.44000000000000e+02   1.98017271836111e+01
-  6.00000000000000e+00  1.50000000000000e+02   1.95957869609813e+01
-  6.00000000000000e+00  1.56000000000000e+02   1.94361407725487e+01
-  6.00000000000000e+00  1.62000000000000e+02   1.93224432663145e+01
-  6.00000000000000e+00  1.68000000000000e+02   1.92543735528885e+01
-  6.00000000000000e+00  1.74000000000000e+02   1.92317102941247e+01
-  6.00000000000000e+00  1.80000000000000e+02   1.92317102941247e+01
+  6.00000000000000e+00  0.00000000000000e+00   2.92489839134867e+01
+  6.00000000000000e+00  6.00000000000000e+00   2.92489839134867e+01
+  6.00000000000000e+00  1.20000000000000e+01   2.92261320403137e+01
+  6.00000000000000e+00  1.80000000000000e+01   2.91562346379469e+01
+  6.00000000000000e+00  2.40000000000000e+01   2.90356497847256e+01
+  6.00000000000000e+00  3.00000000000000e+01   2.88594293526727e+01
+  6.00000000000000e+00  3.60000000000000e+01   2.86226516563373e+01
+  6.00000000000000e+00  4.20000000000000e+01   2.83217973600258e+01
+  6.00000000000000e+00  4.80000000000000e+01   2.79559076685968e+01
+  6.00000000000000e+00  5.40000000000000e+01   2.75273244947310e+01
+  6.00000000000000e+00  6.00000000000000e+01   2.70419010305750e+01
+  6.00000000000000e+00  6.60000000000000e+01   2.65086801504393e+01
+  6.00000000000000e+00  7.20000000000000e+01   2.59391441479338e+01
+  6.00000000000000e+00  7.80000000000000e+01   2.53462079951717e+01
+  6.00000000000000e+00  8.40000000000000e+01   2.47431547457075e+01
+  6.00000000000000e+00  9.00000000000000e+01   2.41426898517565e+01
+  6.00000000000000e+00  9.60000000000000e+01   2.35562353164519e+01
+  6.00000000000000e+00  1.02000000000000e+02   2.29935205945621e+01
+  6.00000000000000e+00  1.08000000000000e+02   2.24624444306490e+01
+  6.00000000000000e+00  1.14000000000000e+02   2.19691287255185e+01
+  6.00000000000000e+00  1.20000000000000e+02   2.15180641019933e+01
+  6.00000000000000e+00  1.26000000000000e+02   2.11123154796388e+01
+  6.00000000000000e+00  1.32000000000000e+02   2.07537684285168e+01
+  6.00000000000000e+00  1.38000000000000e+02   2.04433957977140e+01
+  6.00000000000000e+00  1.44000000000000e+02   2.01815168648865e+01
+  6.00000000000000e+00  1.50000000000000e+02   1.99680278595439e+01
+  6.00000000000000e+00  1.56000000000000e+02   1.98025966700295e+01
+  6.00000000000000e+00  1.62000000000000e+02   1.96848154102709e+01
+  6.00000000000000e+00  1.68000000000000e+02   1.96143153690804e+01
+  6.00000000000000e+00  1.74000000000000e+02   1.95908453750447e+01
+  6.00000000000000e+00  1.80000000000000e+02   1.95908453750447e+01
 
-  1.20000000000000e+01  0.00000000000000e+00   2.85186381219753e+01
-  1.20000000000000e+01  6.00000000000000e+00   2.85186381219753e+01
-  1.20000000000000e+01  1.20000000000000e+01   2.84969599040138e+01
-  1.20000000000000e+01  1.80000000000000e+01   2.84305839110863e+01
-  1.20000000000000e+01  2.40000000000000e+01   2.83158543762978e+01
-  1.20000000000000e+01  3.00000000000000e+01   2.81477852540060e+01
-  1.20000000000000e+01  3.60000000000000e+01   2.79213856319660e+01
-  1.20000000000000e+01  4.20000000000000e+01   2.76330318304873e+01
-  1.20000000000000e+01  4.80000000000000e+01   2.72816190671733e+01
-  1.20000000000000e+01  5.40000000000000e+01   2.68692917296981e+01
-  1.20000000000000e+01  6.00000000000000e+01   2.64016446050382e+01
-  1.20000000000000e+01  6.60000000000000e+01   2.58874046713837e+01
-  1.20000000000000e+01  7.20000000000000e+01   2.53376966722044e+01
-  1.20000000000000e+01  7.80000000000000e+01   2.47650634619473e+01
-  1.20000000000000e+01  8.40000000000000e+01   2.41824313843932e+01
-  1.20000000000000e+01  9.00000000000000e+01   2.36021875370993e+01
-  1.20000000000000e+01  9.60000000000000e+01   2.30354880841853e+01
-  1.20000000000000e+01  1.02000000000000e+02   2.24918367602844e+01
-  1.20000000000000e+01  1.08000000000000e+02   2.19789285831479e+01
-  1.20000000000000e+01  1.14000000000000e+02   2.15026839141926e+01
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+  3.00000000000000e+01  1.80000000000000e+02   1.92172029461896e+01
 
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-  1.80000000000000e+02  9.60000000000000e+01   6.46522865642679e+00
-  1.80000000000000e+02  1.02000000000000e+02   7.14008396522731e+00
-  1.80000000000000e+02  1.08000000000000e+02   7.77306506757088e+00
-  1.80000000000000e+02  1.14000000000000e+02   8.35488533133711e+00
-  1.80000000000000e+02  1.20000000000000e+02   8.88053154038397e+00
-  1.80000000000000e+02  1.26000000000000e+02   9.34777363683492e+00
-  1.80000000000000e+02  1.32000000000000e+02   9.75612559011349e+00
-  1.80000000000000e+02  1.38000000000000e+02   1.01061548636429e+01
-  1.80000000000000e+02  1.44000000000000e+02   1.03990084594170e+01
-  1.80000000000000e+02  1.50000000000000e+02   1.06360771554680e+01
-  1.80000000000000e+02  1.56000000000000e+02   1.08187562425458e+01
-  1.80000000000000e+02  1.62000000000000e+02   1.09482765500493e+01
-  1.80000000000000e+02  1.68000000000000e+02   1.10255892375742e+01
-  1.80000000000000e+02  1.74000000000000e+02   1.10512929425670e+01
-  1.80000000000000e+02  1.80000000000000e+02   1.10512929425670e+01
+  1.80000000000000e+02  0.00000000000000e+00   1.31801991088639e+00
+  1.80000000000000e+02  6.00000000000000e+00   1.31801991088639e+00
+  1.80000000000000e+02  1.20000000000000e+01   1.31075432043655e+00
+  1.80000000000000e+02  1.80000000000000e+01   1.29305076877399e+00
+  1.80000000000000e+02  2.40000000000000e+01   1.27780098334074e+00
+  1.80000000000000e+02  3.00000000000000e+01   1.28532076301922e+00
+  1.80000000000000e+02  3.60000000000000e+01   1.34012987820394e+00
+  1.80000000000000e+02  4.20000000000000e+01   1.46678514998410e+00
+  1.80000000000000e+02  4.80000000000000e+01   1.68566624730810e+00
+  1.80000000000000e+02  5.40000000000000e+01   2.00952846583532e+00
+  1.80000000000000e+02  6.00000000000000e+01   2.44147008020913e+00
+  1.80000000000000e+02  6.60000000000000e+01   2.97463616494821e+00
+  1.80000000000000e+02  7.20000000000000e+01   3.59356016133983e+00
+  1.80000000000000e+02  7.80000000000000e+01   4.27664767588815e+00
+  1.80000000000000e+02  8.40000000000000e+01   4.99910864104567e+00
+  1.80000000000000e+02  9.00000000000000e+01   5.73569716054133e+00
+  1.80000000000000e+02  9.60000000000000e+01   6.46290519326863e+00
+  1.80000000000000e+02  1.02000000000000e+02   7.16065053093030e+00
+  1.80000000000000e+02  1.08000000000000e+02   7.81377143656234e+00
+  1.80000000000000e+02  1.14000000000000e+02   8.41308118850552e+00
+  1.80000000000000e+02  1.20000000000000e+02   8.95378833765651e+00
+  1.80000000000000e+02  1.26000000000000e+02   9.43391108184143e+00
+  1.80000000000000e+02  1.32000000000000e+02   9.85318920217963e+00
+  1.80000000000000e+02  1.38000000000000e+02   1.02123772534129e+01
+  1.80000000000000e+02  1.44000000000000e+02   1.05127700918477e+01
+  1.80000000000000e+02  1.50000000000000e+02   1.07558721090504e+01
+  1.80000000000000e+02  1.56000000000000e+02   1.09431637685907e+01
+  1.80000000000000e+02  1.62000000000000e+02   1.10759375285473e+01
+  1.80000000000000e+02  1.68000000000000e+02   1.11551862340292e+01
+  1.80000000000000e+02  1.74000000000000e+02   1.11815326456979e+01
+  1.80000000000000e+02  1.80000000000000e+02   1.11815326456979e+01
diff --git a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/namd-version.txt b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/namd-version.txt
index 281dd1ac9..c385e9c7a 100644
--- a/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/namd-version.txt
+++ b/namd/tests/library/036_ter_angle_dihedral_kernel_grid_eABF/namd-version.txt
@@ -1,3 +1,3 @@
 Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
-colvars: Initializing the collective variables module, version 2025-12-05.
+colvars: Initializing the collective variables module, version 2026-01-22.
 colvars: Using NAMD interface, version "2025-11-14".

From f616586ada6c9214c87124bca55b03c9244e0f69 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 11 May 2026 14:38:02 +0200
Subject: [PATCH 156/160] Replace unknown MAXFLOAT

---
 src/colvargrid.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/colvargrid.h b/src/colvargrid.h
index b35820492..f69b261d0 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1619,7 +1619,7 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
     if (!variances->empty()){
       cvm::real weight = weights->value(bin_value);
       if (weight < effective_min_samples) {
-        cvm::real min_displacement = MAXFLOAT;
+        cvm::real min_displacement = 100000000.;
         if (*step >= 2) {
           for (size_t i =0; i < nd; i++) {
             cvm::real temp =(cv_value[i] - (*s_m)[i]);

From f39a685aca855eacbd1e8d2f0d03488d2fa58e61 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 11 May 2026 14:44:52 +0200
Subject: [PATCH 157/160] comment unused effective sample size calculation

---
 src/colvarbias_abf.cpp | 58 +++++++++++++++++++++---------------------
 1 file changed, 29 insertions(+), 29 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index cd2d8f6d4..1735e2f7a 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -211,35 +211,35 @@ int colvarbias_abf::init(std::string const &conf)
       std::vector<std::vector<cvm::real>> w_1d(weights->nd, std::vector<cvm::real>(window_size));
       std::vector<std::vector<int>> idx_1d(weights->nd, std::vector<int>(window_size)); // Assuming you use this later
 
-      cvm::real total_sum = 1.0;
-      cvm::real total_squared_sum = 1.0;
-
-      // First pass: Calculate 1D weights and total_sum
-      for (size_t i = 0; i < weights->nd; i++) {
-        cvm::real dim_sum = 0.0;
-        int counter = 0;
-        for (int ix = i_min; ix <= i_max; ix++) {
-          cvm::real weight = cvm::exp(-ix * ix * (1.0 / (smoothing * smoothing)));
-          w_1d[i][counter] = weight;
-          dim_sum += weight;
-          counter++;
-        }
-        // The N-D sum is the product of the 1D sums
-        total_sum *= dim_sum;
-      }
-
-      // Second pass: Calculate sum of squared normalized weights
-      for (size_t i = 0; i < weights->nd; i++) {
-        cvm::real dim_sq_sum = 0.0;
-        int counter = 0;
-        for (int ix = i_min; ix <= i_max; ix++) {
-          // Sum the squares of the unnormalized 1D components
-          dim_sq_sum += w_1d[i][counter] * w_1d[i][counter];
-          counter++;
-        }
-        total_squared_sum *= dim_sq_sum;
-      }
-      total_squared_sum /= (total_sum * total_sum);
+      // cvm::real total_sum = 1.0;
+      // cvm::real total_squared_sum = 1.0;
+      //
+      // // First pass: Calculate 1D weights and total_sum
+      // for (size_t i = 0; i < weights->nd; i++) {
+      //   cvm::real dim_sum = 0.0;
+      //   int counter = 0;
+      //   for (int ix = i_min; ix <= i_max; ix++) {
+      //     cvm::real weight = cvm::exp(-ix * ix * (1.0 / (smoothing * smoothing)));
+      //     w_1d[i][counter] = weight;
+      //     dim_sum += weight;
+      //     counter++;
+      //   }
+      //   // The N-D sum is the product of the 1D sums
+      //   total_sum *= dim_sum;
+      // }
+      //
+      // // Second pass: Calculate sum of squared normalized weights
+      // for (size_t i = 0; i < weights->nd; i++) {
+      //   cvm::real dim_sq_sum = 0.0;
+      //   int counter = 0;
+      //   for (int ix = i_min; ix <= i_max; ix++) {
+      //     // Sum the squares of the unnormalized 1D components
+      //     dim_sq_sum += w_1d[i][counter] * w_1d[i][counter];
+      //     counter++;
+      //   }
+      //   total_squared_sum *= dim_sq_sum;
+      // }
+      // total_squared_sum /= (total_sum * total_sum);
       effective_full_samples = full_samples; // * total_squared_sum;
       effective_min_samples = min_samples; // * total_squared_sum;
     } else {

From a4297803a24e6ed6784945f30699e5acebb5d7dd Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 11 May 2026 15:15:30 +0200
Subject: [PATCH 158/160] update tests with proper calculation of gradients
 with count

---
 .../AutoDiff/test.colvars.out                 |   30 +-
 .../AutoDiff/test.pmf                         | 1920 ++++++++---------
 .../namd-version.txt                          |    2 +-
 3 files changed, 980 insertions(+), 972 deletions(-)

diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out
index d7471b827..e31596361 100644
--- a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.colvars.out
@@ -238,18 +238,22 @@ colvars:   # outputFreq = 5
 colvars:   # applyBias = on [default]
 colvars:   # hideJacobian = off [default]
 colvars:   Jacobian (geometric) forces will be included in reported free energy gradients.
+colvars:   # DXhistory = off [default]
 colvars:   # fullSamples = 1
-colvars:   # minSamples = 0 [default]
+colvars:   # minSamples = 0.5 [default]
 colvars:   # inputPrefix =  [default]
 colvars:   # historyFreq = 5
 colvars:   # shared = off [default]
 colvars:   # updateBias = on [default]
 colvars:   # maxForce =  [default]
+colvars:   # KernelReductionSpeed = 1 [default]
+colvars:   # VarianceBasedKernelSize = off [default]
+colvars:   # VarianceDirectional = off [default]
+colvars:   # smoothing = 0 [default]
 colvars:   # CZARestimator = on [default]
 colvars:   # integrate = on [default]
-colvars:   31 computation : 29
 colvars:   Will perform weighted Poisson integrator using 1 threads.
-colvars:   31 computation : 29
+colvars:   Will perform weighted Poisson integrator using 1 threads.
 colvars:   # UIestimator = off [default]
 colvars:   Finished ABF setup.
 colvars: ----------------------------------------------------------------------
@@ -312,15 +316,19 @@ colvars: Re-initialized atom group for variable "dihedral":0/2. 1 atoms: total m
 colvars: Re-initialized atom group for variable "dihedral":0/3. 1 atoms: total mass = 12.011, total charge = 0.07.
 colvars:   Initializing extended coordinate to colvar value.
 colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
-colvars:   Integrated in 98 steps, error: 8.91766e-07
-colvars:   Integrated in 99 steps, error: 9.71074e-07
+colvars:   Integrated in 1 steps, error: 8.70955e-17
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 1 steps, error: 8.70955e-17
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 1 steps, error: 0
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 1 steps, error: 0
+colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
+colvars:   Integrated in 4 steps, error: 3.04294e-16
 colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
-colvars:   Integrated in 1 steps, error: 5.94781e-07
-colvars:   Integrated in 1 steps, error: 7.42342e-07
+colvars:   Integrated in 4 steps, error: 3.04707e-16
 colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
-colvars:   Integrated in 97 steps, error: 9.67162e-07
-colvars:   Integrated in 99 steps, error: 8.42445e-07
+colvars:   Integrated in 1 steps, error: 1.00662e-16
 colvars:   Laplacian computation will be precomputed; precomputing will use 4.38616e-05 GB of memory.
-colvars:   Integrated in 1 steps, error: 6.47535e-07
-colvars:   Integrated in 1 steps, error: 5.79576e-07
+colvars:   Integrated in 1 steps, error: 1.60531e-16
 colvars: Saving collective variables state to "test.colvars.state".
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf
index fa0557eda..cc69275ec 100644
--- a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/AutoDiff/test.pmf
@@ -2,994 +2,994 @@
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 # -3.00000000000000e+00  6.00000000000000e+00         31  0
 
-  0.00000000000000e+00  0.00000000000000e+00   2.56340647910273e+00
-  0.00000000000000e+00  6.00000000000000e+00   2.56340647910273e+00
-  0.00000000000000e+00  1.20000000000000e+01   2.56037283481574e+00
-  0.00000000000000e+00  1.80000000000000e+01   2.55435187110783e+00
-  0.00000000000000e+00  2.40000000000000e+01   2.54544147551759e+00
-  0.00000000000000e+00  3.00000000000000e+01   2.53380121870019e+00
-  0.00000000000000e+00  3.60000000000000e+01   2.51966079083597e+00
-  0.00000000000000e+00  4.20000000000000e+01   2.50332403597072e+00
-  0.00000000000000e+00  4.80000000000000e+01   2.48516478316897e+00
-  0.00000000000000e+00  5.40000000000000e+01   2.46561282710921e+00
-  0.00000000000000e+00  6.00000000000000e+01   2.44513334195581e+00
-  0.00000000000000e+00  6.60000000000000e+01   2.42419975149642e+00
-  0.00000000000000e+00  7.20000000000000e+01   2.40326376607960e+00
-  0.00000000000000e+00  7.80000000000000e+01   2.38273091398448e+00
-  0.00000000000000e+00  8.40000000000000e+01   2.36294394403448e+00
-  0.00000000000000e+00  9.00000000000000e+01   2.34417460446977e+00
-  0.00000000000000e+00  9.60000000000000e+01   2.32662257326813e+00
-  0.00000000000000e+00  1.02000000000000e+02   2.31042054375936e+00
-  0.00000000000000e+00  1.08000000000000e+02   2.29564332420589e+00
-  0.00000000000000e+00  1.14000000000000e+02   2.28231845635928e+00
-  0.00000000000000e+00  1.20000000000000e+02   2.27043757890642e+00
-  0.00000000000000e+00  1.26000000000000e+02   2.25996799566885e+00
-  0.00000000000000e+00  1.32000000000000e+02   2.25086081244458e+00
-  0.00000000000000e+00  1.38000000000000e+02   2.24305910769797e+00
-  0.00000000000000e+00  1.44000000000000e+02   2.23650408419439e+00
-  0.00000000000000e+00  1.50000000000000e+02   2.23113908094450e+00
-  0.00000000000000e+00  1.56000000000000e+02   2.22691285033080e+00
-  0.00000000000000e+00  1.62000000000000e+02   2.22378262209079e+00
-  0.00000000000000e+00  1.68000000000000e+02   2.22171483763118e+00
-  0.00000000000000e+00  1.74000000000000e+02   2.22068676092378e+00
-  0.00000000000000e+00  1.80000000000000e+02   2.22068676092378e+00
+  0.00000000000000e+00  0.00000000000000e+00   6.46970888245851e+00
+  0.00000000000000e+00  6.00000000000000e+00   6.46970888245851e+00
+  0.00000000000000e+00  1.20000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  1.80000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  2.40000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  3.00000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  3.60000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  4.20000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  4.80000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  5.40000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  6.00000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  6.60000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  7.20000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  7.80000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  8.40000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  9.00000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  9.60000000000000e+01   6.46970888245851e+00
+  0.00000000000000e+00  1.02000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.08000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.14000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.20000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.26000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.32000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.38000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.44000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.50000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.56000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.62000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.68000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.74000000000000e+02   6.46970888245851e+00
+  0.00000000000000e+00  1.80000000000000e+02   6.46970888245851e+00
 
-  6.00000000000000e+00  0.00000000000000e+00   2.56340647910273e+00
-  6.00000000000000e+00  6.00000000000000e+00   2.56340647910273e+00
-  6.00000000000000e+00  1.20000000000000e+01   2.56037283481574e+00
-  6.00000000000000e+00  1.80000000000000e+01   2.55435187110783e+00
-  6.00000000000000e+00  2.40000000000000e+01   2.54544147551759e+00
-  6.00000000000000e+00  3.00000000000000e+01   2.53380121870019e+00
-  6.00000000000000e+00  3.60000000000000e+01   2.51966079083597e+00
-  6.00000000000000e+00  4.20000000000000e+01   2.50332403597072e+00
-  6.00000000000000e+00  4.80000000000000e+01   2.48516478316897e+00
-  6.00000000000000e+00  5.40000000000000e+01   2.46561282710921e+00
-  6.00000000000000e+00  6.00000000000000e+01   2.44513334195581e+00
-  6.00000000000000e+00  6.60000000000000e+01   2.42419975149642e+00
-  6.00000000000000e+00  7.20000000000000e+01   2.40326376607960e+00
-  6.00000000000000e+00  7.80000000000000e+01   2.38273091398448e+00
-  6.00000000000000e+00  8.40000000000000e+01   2.36294394403448e+00
-  6.00000000000000e+00  9.00000000000000e+01   2.34417460446977e+00
-  6.00000000000000e+00  9.60000000000000e+01   2.32662257326813e+00
-  6.00000000000000e+00  1.02000000000000e+02   2.31042054375936e+00
-  6.00000000000000e+00  1.08000000000000e+02   2.29564332420589e+00
-  6.00000000000000e+00  1.14000000000000e+02   2.28231845635928e+00
-  6.00000000000000e+00  1.20000000000000e+02   2.27043757890642e+00
-  6.00000000000000e+00  1.26000000000000e+02   2.25996799566885e+00
-  6.00000000000000e+00  1.32000000000000e+02   2.25086081244458e+00
-  6.00000000000000e+00  1.38000000000000e+02   2.24305910769797e+00
-  6.00000000000000e+00  1.44000000000000e+02   2.23650408419439e+00
-  6.00000000000000e+00  1.50000000000000e+02   2.23113908094450e+00
-  6.00000000000000e+00  1.56000000000000e+02   2.22691285033080e+00
-  6.00000000000000e+00  1.62000000000000e+02   2.22378262209079e+00
-  6.00000000000000e+00  1.68000000000000e+02   2.22171483763118e+00
-  6.00000000000000e+00  1.74000000000000e+02   2.22068676092378e+00
-  6.00000000000000e+00  1.80000000000000e+02   2.22068676092378e+00
+  6.00000000000000e+00  0.00000000000000e+00   6.46970888245851e+00
+  6.00000000000000e+00  6.00000000000000e+00   6.46970888245851e+00
+  6.00000000000000e+00  1.20000000000000e+01   6.46970888245851e+00
+  6.00000000000000e+00  1.80000000000000e+01   6.46970888245851e+00
+  6.00000000000000e+00  2.40000000000000e+01   6.46970888245851e+00
+  6.00000000000000e+00  3.00000000000000e+01   6.46970888245851e+00
+  6.00000000000000e+00  3.60000000000000e+01   6.46970888245851e+00
+  6.00000000000000e+00  4.20000000000000e+01   6.46970888245851e+00
+  6.00000000000000e+00  4.80000000000000e+01   6.46970888245851e+00
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-  1.80000000000000e+02  3.00000000000000e+01   2.16581095676961e+00
-  1.80000000000000e+02  3.60000000000000e+01   2.14691437306624e+00
-  1.80000000000000e+02  4.20000000000000e+01   2.12697199525947e+00
-  1.80000000000000e+02  4.80000000000000e+01   2.10720789163254e+00
-  1.80000000000000e+02  5.40000000000000e+01   2.08875649381142e+00
-  1.80000000000000e+02  6.00000000000000e+01   2.07253282624300e+00
-  1.80000000000000e+02  6.60000000000000e+01   2.05914365121652e+00
-  1.80000000000000e+02  7.20000000000000e+01   2.04886295896277e+00
-  1.80000000000000e+02  7.80000000000000e+01   2.04166504421097e+00
-  1.80000000000000e+02  8.40000000000000e+01   2.03729923045461e+00
-  1.80000000000000e+02  9.00000000000000e+01   2.03537028560677e+00
-  1.80000000000000e+02  9.60000000000000e+01   2.03541880182495e+00
-  1.80000000000000e+02  1.02000000000000e+02   2.03697900585367e+00
-  1.80000000000000e+02  1.08000000000000e+02   2.03961871659703e+00
-  1.80000000000000e+02  1.14000000000000e+02   2.04295826913918e+00
-  1.80000000000000e+02  1.20000000000000e+02   2.04667993932734e+00
-  1.80000000000000e+02  1.26000000000000e+02   2.05052675118158e+00
-  1.80000000000000e+02  1.32000000000000e+02   2.05429664522352e+00
-  1.80000000000000e+02  1.38000000000000e+02   2.05783479342119e+00
-  1.80000000000000e+02  1.44000000000000e+02   2.06102580174268e+00
-  1.80000000000000e+02  1.50000000000000e+02   2.06378476271005e+00
-  1.80000000000000e+02  1.56000000000000e+02   2.06605079892692e+00
-  1.80000000000000e+02  1.62000000000000e+02   2.06778201361938e+00
-  1.80000000000000e+02  1.68000000000000e+02   2.06894976550347e+00
-  1.80000000000000e+02  1.74000000000000e+02   2.06953783570254e+00
-  1.80000000000000e+02  1.80000000000000e+02   2.06953783570254e+00
+  1.80000000000000e+02  0.00000000000000e+00   6.46970888245851e+00
+  1.80000000000000e+02  6.00000000000000e+00   6.46970888245851e+00
+  1.80000000000000e+02  1.20000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  1.80000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  2.40000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  3.00000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  3.60000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  4.20000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  4.80000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  5.40000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  6.00000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  6.60000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  7.20000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  7.80000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  8.40000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  9.00000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  9.60000000000000e+01   6.46970888245851e+00
+  1.80000000000000e+02  1.02000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.08000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.14000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.20000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.26000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.32000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.38000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.44000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.50000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.56000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.62000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.68000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.74000000000000e+02   6.46970888245851e+00
+  1.80000000000000e+02  1.80000000000000e+02   6.46970888245851e+00
diff --git a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt
index 281dd1ac9..c385e9c7a 100644
--- a/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt
+++ b/namd/tests/library/036_bis_angle_dihedral_eABF_weighted/namd-version.txt
@@ -1,3 +1,3 @@
 Info: NAMD Git-2025-10-14 for Linux-x86_64-netlrts-smp
-colvars: Initializing the collective variables module, version 2025-12-05.
+colvars: Initializing the collective variables module, version 2026-01-22.
 colvars: Using NAMD interface, version "2025-11-14".

From 2c46b9c75fa2a7eb344863c9175f0ebcdc3343c0 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Mon, 11 May 2026 15:29:41 +0200
Subject: [PATCH 159/160] fix and update documentation to match weighted
 integration's version

---
 doc/colvars-refman-main.tex | 31 ++++++++++++++++++++-----------
 doc/cv_version.tex          |  2 +-
 2 files changed, 21 insertions(+), 12 deletions(-)

diff --git a/doc/colvars-refman-main.tex b/doc/colvars-refman-main.tex
index d789b2cb7..95f35efa4 100644
--- a/doc/colvars-refman-main.tex
+++ b/doc/colvars-refman-main.tex
@@ -1998,15 +1998,24 @@
     positive integer}{%
     100}{This controls the pairlist feature, dictating how many steps are taken between regenerating pair  lists if the tolerance is greater than 0.
   }
+
+\item %
+  \labelkey{colvar|coordNum|useInternalPBC}%
+  \keydef{useInternalPBC}{%
+    \texttt{coordNum}}{%
+    Use the PBC functions from the Colvars library (as opposed to MD engine)}{%
+    boolean}{%
+    engine-dependent}{%
+    If this keyword is set to \texttt{yes}, Colvars will use internal code to compute mininum-image distances, instead of calling the function used by \MDENGINE{}: enabling this flag may speed up computation.
+    \cvvmdonly{In VMD, the default value of this flag is true.}
+    \cvlammpsonly{Please note that, unlike the LAMMPS function, the current internal code is not robust against large tilt factors: use this feature only for unit cells near an orthogonal shape.}
+    }
+
 \end{cvcoptions}
 
-This component returns a dimensionless number, which ranges from
-approximately 0 (all interatomic distances are much larger than the
-cutoff) to $N_{\mathtt{group1}} \times N_{\mathtt{group2}}$ (all distances
-are less than the cutoff), or $N_{\mathtt{group1}}$ if
-\texttt{group2CenterOnly} is used.  For performance reasons, at least
-one of \texttt{group1} and \texttt{group2} should be of limited size or \texttt{group2CenterOnly} should be used: the cost of the loop over all pairs grows as $N_{\mathtt{group1}} \times N_{\mathtt{group2}}$.
-Setting $\mathtt{tolerance} > 0$ ameliorates this to some degree, although every pair is still checked to regenerate the pair  list.
+This component returns a dimensionless number, which ranges from 0 (all interatomic distances are much larger than the cutoff) to $N_{\mathtt{group1}} \times N_{\mathtt{group2}}$ (all possible pairwise distances are much smaller than the cutoff).
+The computational cost also grows with the number of pairwise distances calculated, unless either \texttt{group1CenterOnly} or \texttt{group2CenterOnly} are used.
+Setting $\mathtt{tolerance} > 0$ could mitigate this by looping over pairs less frequently than every step.
 
 
 
@@ -5864,8 +5873,8 @@
 
 \cvsubsubsec{Kernel grid ABF}
 ABF stores energy gradient sums and counts on two separate grids in order to estimate the free energy gradient. If the
-grids are big, whether for accuracy or because of the dimensionality curse filling them will be long. In order to reduce
-this time we use kernel grid to leverage the free energy function regularity. At each time step $t$ : the system is in
+grids are big, whether for accuracy or because of the dimensionality curse filling them accurately will be long. In order to reduce
+the time taken, we use kernel grid to leverage the free energy function regularity. At each time step $t$ : the system is in
 the state $(x(t), \xi(t), \nabla U(x(t))$, with $x(t)$ the atomic coordinate, $\xi(t)$ the value of the collective
 variables, $\nabla U(x(t))$ the value of the energy of the system. With kernel grid, instead of updating only the cell of
 each grid corresponding to $\xi(t)$ we'll also update the surrounding cells with a weight based on their distance (kernel)
@@ -5876,12 +5885,12 @@
 \begin{equation}
   K(\tilde{\xi}, \tilde{\xi_{cell}}) = \frac{1}{Z}e^{\frac{||\tilde{\xi} - \tilde{\xi_{cell}}||^2}{\sigma}}
 \end{equation}
-Where \tilde{\xi} is the coordinate of the collective variable in the grid. i.e.
+Where $\tilde{\xi}$ is the coordinate of the collective variable in the grid. i.e.
 \begin{equation}
   \tilde{\xi^i} = \frac{\xi^i - boundary_{lower}^i}{boundary_{upper}^i - boundary_{lower}^i}
 \end{equation}
 In order to activate kernel grid \refkey{smoothing}{abf|smoothing} to set the value of
-the kernel's bandwith $\sigma$ to a value, if the value is > 0 kernel grid is in use.
+the kernel's bandwidth $\sigma$ to a value, if the value is > 0 kernel grid is in use.
 
 \cvsubsubsec{Multiple-walker ABF}{sec:colvarbias_abf_shared}
 \label{sec:mw-ABF}
diff --git a/doc/cv_version.tex b/doc/cv_version.tex
index 5f1deacc0..7d2719762 100644
--- a/doc/cv_version.tex
+++ b/doc/cv_version.tex
@@ -1 +1 @@
-\newcommand{\cvversion}{2026-01-22}
+\newcommand{\cvversion}{2026-03-24}

From 7b0919350e39f6e63252ad3fb7336bfb7f31fe94 Mon Sep 17 00:00:00 2001
From: levo-str <kevin-lam@hotmail.fr>
Date: Fri, 22 May 2026 19:45:51 +0200
Subject: [PATCH 160/160] calculate force variance and use it to get collective
 variable variance, always use directional variance if possible

---
 src/colvarbias_abf.cpp | 11 +++-----
 src/colvarbias_abf.h   |  3 ---
 src/colvargrid.h       | 58 ++++++++++++++----------------------------
 3 files changed, 22 insertions(+), 50 deletions(-)

diff --git a/src/colvarbias_abf.cpp b/src/colvarbias_abf.cpp
index 1735e2f7a..e0f0c8597 100644
--- a/src/colvarbias_abf.cpp
+++ b/src/colvarbias_abf.cpp
@@ -187,17 +187,12 @@ int colvarbias_abf::init(std::string const &conf)
     key_lookup(conf, "grid", &grid_conf);
     get_keyval(conf, "KernelReductionSpeed", kernel_reduction_speed, 1.);
     get_keyval(conf, "VarianceBasedKernelSize", variance_based_kernel_size, false);
-    get_keyval(conf, "VarianceDirectional", is_directional_variance, false);
     if (get_keyval(conf, "smoothing", smoothing) && smoothing > 0.0) {
       // Doing smoothed ABF
       weights.reset(new colvar_grid_scalar(colvars, grid_conf));
       gradients.reset(new colvar_grid_gradient(colvars, weights));
       weights->has_parent_data = true;
       if (variance_based_kernel_size) {
-        if (is_directional_variance)
-          variances = std::vector<cvm::real>(gradients->data.size(),0);
-        else
-          variances = std::vector<cvm::real>(weights->data.size(),0);
         step = 0;
         s_m = std::vector<cvm::real>(gradients->nd,0);
         S_m= std::vector<cvm::real>(gradients->nd,0); ;
@@ -284,7 +279,6 @@ int colvarbias_abf::init(std::string const &conf)
       z_gradients.reset(new colvar_grid_gradient(colvars, z_weights));
       z_weights->request_actual_value();
       if (variance_based_kernel_size) {
-        z_variances = std::vector<cvm::real>(z_gradients->data.size(),0);
         z_s_m = std::vector<cvm::real>(gradients->nd,0);
         z_S_m= std::vector<cvm::real>(gradients->nd,0);
         z_step =0;
@@ -479,7 +473,8 @@ int colvarbias_abf::update()
         // Only if requested and within bounds of the grid...
         // get total force and subtract previous ABF force if necessary
         update_system_force();
-        gradients->acc_force(force_position, force_bin, system_force, smoothing, kernel_reduction_speed, effective_full_samples,effective_min_samples,&variances, &s_m, &S_m, &step);
+        gradients->acc_force(force_position, force_bin, system_force, smoothing, kernel_reduction_speed, effective_full_samples,
+          effective_min_samples, cvm::dt(), &s_m, &S_m, &step);
         if ( b_integrate ) {
           pmf->update_div_neighbors(force_bin);
         }
@@ -504,7 +499,7 @@ int colvarbias_abf::update()
           // the function is just an accessor, so cheap to call again anyway
           update_system_force();
           z_gradients->acc_force(z_position, z_bin, system_force, smoothing, kernel_reduction_speed, effective_full_samples,
-            effective_min_samples, &z_variances, &z_s_m, &z_S_m, &z_step);
+            effective_min_samples, cvm::dt(), &z_s_m, &z_S_m, &z_step);
         }
       }
 
diff --git a/src/colvarbias_abf.h b/src/colvarbias_abf.h
index caaab8e72..e8ce955d3 100644
--- a/src/colvarbias_abf.h
+++ b/src/colvarbias_abf.h
@@ -114,9 +114,6 @@ class colvarbias_abf : public colvarbias {
   /// n-dim grid of sampling weights for smoothed ABF
   std::shared_ptr<colvar_grid_scalar>    weights;
   bool variance_based_kernel_size;
-  bool is_directional_variance;
-  std::vector<cvm::real>   variances;
-  std::vector<cvm::real>    z_variances;
   // current running variance
   std::vector<cvm::real> S_m;
   std::vector<cvm::real> s_m;
diff --git a/src/colvargrid.h b/src/colvargrid.h
index f69b261d0..aff9b4f8c 100644
--- a/src/colvargrid.h
+++ b/src/colvargrid.h
@@ -1607,53 +1607,35 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
                       std::vector<int> const &bin_value,
                       cvm::real const *force,
                       cvm::real smoothing = 0, cvm::real kernel_reduction_speed = 1.,
-                      cvm::real effective_full_samples = 0, cvm::real effective_min_samples =0.,
-                      std::vector<cvm::real>  *variances = nullptr,
+                      cvm::real effective_full_samples = 0, cvm::real effective_min_samples =0., cvm::real timestep = 0.,
                       std::vector<cvm::real>  *s_m = nullptr,
                       std::vector<cvm::real> *S_m = nullptr,
                       int *step = nullptr) {
+  if (s_m && S_m && step && smoothing && !s_m->empty() && !S_m->empty()) {
+    if (*step >= 2) {
+      for (size_t i =0; i < nd; i++) {
+        cvm::real temp =(force[i] - (*s_m)[i]);
+        (*s_m)[i] = (*s_m)[i] + temp / 10.;
+        (*S_m)[i] = (*S_m)[i] * 0.9 + temp *(force[i] - (*s_m)[i]) * 0.1;
+      }
+    }
+    (*step)++;
+  }
   if (smoothing && weights->value(bin_value) < effective_full_samples) {
     std::vector<cvm::real> bandwidth(nd,0);
     std::vector<cvm::real> initial_bandwidth(nd,smoothing);
     std::vector<cvm::real> inv_squared_smooth(nd);
-    if (!variances->empty()){
-      cvm::real weight = weights->value(bin_value);
-      if (weight < effective_min_samples) {
-        cvm::real min_displacement = 100000000.;
-        if (*step >= 2) {
-          for (size_t i =0; i < nd; i++) {
-            cvm::real temp =(cv_value[i] - (*s_m)[i]);
-            (*s_m)[i] = (*s_m)[i] + temp / 10.;
-            (*S_m)[i] = (*S_m)[i] + temp*(cv_value[i] - (*s_m)[i]);
-            if ((*variances).size() == data.size())
-              if ((*S_m)[i] < min_displacement) {
-                min_displacement = (*S_m)[i];
-              }
-          }
-        }
-        // wait until variance estimation starts to get a bit good
-        if (*step >= 20) {
-          for (size_t i =0; i < nd; i++) {
-            if ((*variances).size() == data.size()) {
-              //TODO: rename variances into kernel_bandwidths or find a way to calculate variance properly
-              (*variances)[address(bin_value) + i] = (*S_m)[i] / *step; // TODO: maybe make an average of the variance --> means we need another grid
-              initial_bandwidth[i] = std::min(cvm::sqrt((*variances)[address(bin_value) + i] * cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) ), smoothing);
-            }
-            else if ((*variances).size() == data.size()/nd){
-              size_t address_variance = address(bin_value) / nd;
-              (*variances)[address_variance] = min_displacement / *step; // TODO: maybe make an average of the variance --> means we need another grid
-              initial_bandwidth[i] = std::min(cvm::sqrt((*variances)[address_variance] * cvm::pow(*step*(nd+2) * 0.25,1/(nd+4)) ), smoothing);
-            }
-          }
-          // cvm::log("variance based bandwidth = " + cvm::to_str(initial_bandwidth));
+    std::vector<cvm::real> cutoff(nd);
+    if (s_m != nullptr) {
+      if (*step >= 20) {
+        for (size_t i =0; i < nd; i++) {
+          initial_bandwidth[i] = std::min(cvm::sqrt((*S_m)[i] / * step * timestep * timestep), smoothing);
         }
       }
-        (*step)++;
     }
-    std::vector<cvm::real> cutoff(nd);
     for (size_t i = 0; i < nd; i++) {
       bandwidth[i] = initial_bandwidth[i]
-      * (1 -(std::max(0., weights->value(bin_value) - effective_min_samples) / (effective_full_samples)) * kernel_reduction_speed);
+      * std::max(0.,(1 -(std::max(0., weights->value(bin_value) - effective_min_samples) / (effective_full_samples)) * kernel_reduction_speed));
       inv_squared_smooth[i] = 1.0 / (std::max(bandwidth[i] * bandwidth[i], 1e-5));
       cutoff[i] = cutoff_factor * bandwidth[i];
     }
@@ -1675,8 +1657,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
       }
       else {
       // can be negative or > nx[i] to allow for distance calculation
-        int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff[i]));
-        int i_max = static_cast<int>(std::ceil(cv_value[i] + cutoff[i]));
+        int i_min = static_cast<int>(std::floor(cv_value[i] - cutoff[i] - 0.5));
+        int i_max = static_cast<int>(std::ceil(cv_value[i] + cutoff[i] + 0.5));
         if (!periodic[i]) {
           if (i_min < 0) i_min = 0;
           if (i_max >= nx[i]) i_max = nx[i] - 1;
@@ -1687,10 +1669,8 @@ class colvar_grid_gradient : public colvar_grid<cvm::real>
         // Calculate 1D Gaussian component
         cvm::real diff = (static_cast<cvm::real>(ix) + 0.5) - cv_value[i];
         cvm::real weight = cvm::exp(-diff * diff * inv_squared_smooth[i]);
-
           w_1d[i][counter++] = weight;
           dim_sum += weight;
-
           if (periodic[i]) {
             // Safe modulo for negative numbers
             idx_1d[i].push_back((ix % nx[i] + nx[i]) % nx[i]);