add implementation and test for MOSAIC function fuchs_sutugin (#112)

* add implementation of fuchs_sutugin

* add verification data

* testing logic

* add const

Author: zdaq12

src/core/impl/TChem_Impl_MOSAIC.hpp

@@ -2566,6 +2566,16 @@ struct MOSAIC{
                 b_mtem(5,jA,jE) ))));
   } // fnlog_gamZ
 
+  KOKKOS_INLINE_FUNCTION static
+  void fuchs_sutugin(const real_type& rkn,
+                     const real_type& a,
+                     real_type& fuchs_sut) {
+
+    const real_type rnum  = 0.75*a*(1. + rkn);
+    const real_type denom = ats<real_type>::pow(rkn, 2.0) + rkn + 0.283*rkn*a + 0.75*a;
+    fuchs_sut = rnum/denom;
+  } // fuchs_sutugin
+
   KOKKOS_INLINE_FUNCTION static
   void gas_diffusivity(const real_type& T_K,
                        const real_type& P,

src/verification/data_sets/mosaic/fuchs_sutugin_input_ts_0.yaml

@@ -0,0 +1,7 @@
+
+TChem-atm:
+  function: fuchs_sutugin
+input:
+  fixed:
+    rkn: [  0.84212889079423601E+001]
+    a: [  0.10000000149011612E+000]

src/verification/data_sets/mosaic/fuchs_sutugin_output_ts_0.py

@@ -0,0 +1,17 @@
+
+# This file was generated by PartMC-mosaic.
+
+from math import nan as nan, inf as inf
+
+# Object is just a dynamic container that stores input/output data.
+class Object(object):
+    pass
+# Settings are stored here.
+settings = Object()
+# Input is stored here.
+input = Object()
+input.rkn=[[  0.84212889079423601E+001],]
+input.a=[[  0.10000000149011612E+000],]
+# Output data is stored here.
+output = Object()
+output.fuchs_sutugin=[[  0.88709675466146273E-002],]

src/verification/mosaic/CMakeLists.txt

@@ -9,6 +9,7 @@ add_executable(${DRIVER_NAME}.x
                do_full_deliquescence.cpp
                calculate_XT.cpp
                fnlog_gamZ.cpp
+               fuchs_sutugin.cpp
                gas_diffusivity.cpp
                mean_molecular_speed.cpp
                fn_Keq.cpp
@@ -33,6 +34,7 @@ SET(TEST_LIST
      do_full_deliquescence_input_ts_0
      calculate_XT_input_ts_0
      fnlog_gamZ_input_ts_0
+     fuchs_sutugin_input_ts_0
      gas_diffusivity_input_ts_0
      mean_molecular_speed_input_ts_0
      fn_Keq_input_ts_0
@@ -52,6 +54,7 @@ SET(TEST_BASELINE
     do_full_deliquescence_output_ts_0
     calculate_XT_output_ts_0
     fnlog_gamZ_output_ts_0
+    fuchs_sutugin_output_ts_0
     gas_diffusivity_output_ts_0
     mean_molecular_speed_output_ts_0
     fn_Keq_output_ts_0
@@ -72,6 +75,7 @@ set(ERROR_THRESHOLDS
     ${DEFAULT_TOL} # do_full_deliquescence_output_ts_0
     ${DEFAULT_TOL} # calculate_XT_output_ts_0
     1e-6           # fnlog_gamZ_output_ts_0
+    ${DEFAULT_TOL} # fuchs_sutugin_output_ts_0
     1e-7           # gas_diffusivity_output_ts_0
     ${DEFAULT_TOL} # mean_molecular_speed_output_ts_0
     1e-6           # fn_Keq_output_ts_0

src/verification/mosaic/fuchs_sutugin.cpp

@@ -0,0 +1,56 @@
+#include "TChem.hpp"
+#include "TChem_Impl_MOSAIC.hpp"
+#include <verification.hpp>
+#include "skywalker.hpp"
+
+using device_type = typename Tines::UseThisDevice<TChem::exec_space>::type;
+using real_type_1d_view = TChem::real_type_1d_view;
+using oridinal_type_1d_view = TChem::ordinal_type_1d_view;
+using ordinal_type = TChem::ordinal_type;
+using namespace skywalker;
+using namespace TChem;
+
+void fuchs_sutugin(Ensemble *ensemble) {
+  ensemble->process([=](const Input &input, Output &output) {
+
+    const auto rkn_arr = input.get_array("rkn");
+    const auto a_arr = input.get_array("a");
+
+    real_type_1d_view rkn("rkn", 1);
+    verification::convert_1d_vector_to_1d_view_device(rkn_arr, rkn);
+
+    real_type_1d_view a("a", 1);
+    verification::convert_1d_vector_to_1d_view_device(a_arr, a);
+
+    // Reals or int that are defined outside of the parallel_for region are passed as const.
+    real_type_1d_view outputs_fuchs_sutugin("outputs_fuchs_sutugin", 1);
+
+    std::string profile_name ="Verification_test_fuchs_sutugin";
+    using policy_type =
+          typename TChem::UseThisTeamPolicy<TChem::exec_space>::type;
+    const auto exec_space_instance = TChem::exec_space();
+    const auto host_exec_space = TChem::host_exec_space();
+    policy_type policy(exec_space_instance, 1, Kokkos::AUTO());
+
+    Kokkos::parallel_for(
+    profile_name,
+    policy,
+    KOKKOS_LAMBDA(const typename policy_type::member_type& member) {
+
+      Real& fuchs_sutugin = outputs_fuchs_sutugin(0);
+
+    // Perform the adjustment calculation
+    TChem::Impl::MOSAIC<real_type, device_type>::fuchs_sutugin(
+      rkn(0),
+      a(0),
+      fuchs_sutugin);
+    });
+
+    const auto outputs_fuchs_sutugin_h = Kokkos::create_mirror_view_and_copy(host_exec_space, outputs_fuchs_sutugin);
+
+    Real fuchs_sutugin = outputs_fuchs_sutugin_h(0);
+
+    output.set("fuchs_sutugin", fuchs_sutugin);
+
+  });
+}

src/verification/mosaic/mosaic_driver.cpp

@@ -27,6 +27,8 @@ void calculate_XT(Ensemble *ensemble);
 
 void fnlog_gamZ(Ensemble *ensemble);
 
+void fuchs_sutugin(Ensemble *ensemble);
+
 void gas_diffusivity(Ensemble *ensemble);
 
 void mean_molecular_speed(Ensemble *ensemble);
@@ -82,6 +84,8 @@ int main(int argc, char **argv) {
       calculate_XT(ensemble);
     } else if (func_name == "fnlog_gamZ") {
       fnlog_gamZ(ensemble);
+    } else if (func_name == "fuchs_sutugin") {
+      fuchs_sutugin(ensemble);
     } else if (func_name == "gas_diffusivity") {
       gas_diffusivity(ensemble);
     } else if (func_name == "mean_molecular_speed") {