add implementation and test for MOSAIC function molality_0 (#96)

* add implementation of molality_0

* add verification data

* add tes

* remove unused macro

* fixing indexing and tolerance

Author: zdaq12

src/core/impl/TChem_Impl_MOSAIC.hpp

@@ -2157,6 +2157,34 @@ struct MOSAIC{
     Po = Po_298*ats<real_type>::exp(-(DH/(RUNIV/1000))*(1.0/T - (1/298.15)));
   } // fn_Po
 
+  KOKKOS_INLINE_FUNCTION static
+  void molality_0(const MosaicModelData<DeviceType>& mosaic,
+                  const ordinal_type& je,
+                  real_type& aw,
+                  real_type& molality) {
+
+    auto aw_min = mosaic.aw_min.template view<DeviceType>();
+    auto a_zsr = mosaic.a_zsr.template view<DeviceType>();
+
+    aw = max(aw, aw_min(je));
+    aw = min(aw, 0.999999);
+
+    if (aw < 0.97) {
+
+      real_type xm = a_zsr(0,je) +
+                 aw*(a_zsr(1,je) +
+                 aw*(a_zsr(2,je) +
+                 aw*(a_zsr(3,je) +
+                 aw*(a_zsr(4,je) +
+                 aw* a_zsr(5,je) ))));
+
+        molality = 55.509*xm/(1.0 - xm);
+    } else {
+      auto b_zsr = mosaic.b_zsr.template view<DeviceType>();
+      molality = -b_zsr(je)*ats<real_type>::log(aw);
+    }
+  } // molality_0
+
 };
 
 } // namespace Impl

src/verification/data_sets/mosaic/molality_0_input_ts_0.yaml

@@ -0,0 +1,8 @@
+
+TChem-atm:
+  function: molality_0
+input:
+  fixed:
+    je: [         5]
+    aw: [  0.86918676121422112E+000]
+    molality_0: [  0.86918676121422112E+000]

src/verification/data_sets/mosaic/molality_0_output_ts_0.py

@@ -0,0 +1,18 @@
+
+# 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.je=[[         5],]
+input.aw=[[  0.86918676121422112E+000],]
+input.molality_0=[[  0.86918676121422112E+000],]
+# Output data is stored here.
+output = Object()
+output.molality_0=[[  0.57556452605089108E+001],]

src/verification/mosaic/CMakeLists.txt

@@ -9,7 +9,8 @@ add_executable(${DRIVER_NAME}.x
                calculate_XT.cpp
                fnlog_gamZ.cpp
                fn_Keq.cpp
-               fn_Po.cpp)
+               fn_Po.cpp
+               molality_0.cpp)
 
 
 TARGET_LINK_LIBRARIES(${DRIVER_NAME}.x verification;${TCHEM_ATM_LINK_LIBRARIES})
@@ -24,6 +25,7 @@ SET(TEST_LIST
      fnlog_gamZ_input_ts_0
      fn_Keq_input_ts_0
      fn_Po_input_ts_0
+     molality_0_input_ts_0
 )
 
 SET(TEST_BASELINE
@@ -34,6 +36,7 @@ SET(TEST_BASELINE
     fnlog_gamZ_output_ts_0
     fn_Keq_output_ts_0
     fn_Po_output_ts_0
+    molality_0_output_ts_0
 )
 
 SET(DEFAULT_TOL 1e-9)
@@ -45,6 +48,7 @@ set(ERROR_THRESHOLDS
     1e-6           # fnlog_gamZ_output_ts_0
     1e-6           # fn_Keq_output_ts_0
     1e-8           # fn_Po_output_ts_0
+    1e-5           # molality_0_output_ts_0
 )
 
 foreach(input tol baseline IN ZIP_LISTS TEST_LIST ERROR_THRESHOLDS TEST_BASELINE)

src/verification/mosaic/molality_0.cpp

@@ -0,0 +1,63 @@
+#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 molality_0(Ensemble *ensemble) {
+  ensemble->process([=](const Input &input, Output &output) {
+
+    const auto je_arr = input.get_array("je");
+    const auto aw_arr = input.get_array("aw");
+
+    real_type_1d_view je("je", 1);
+    verification::convert_1d_vector_to_1d_view_device(je_arr, je);
+
+    real_type_1d_view aw("aw", 1);
+    verification::convert_1d_vector_to_1d_view_device(aw_arr, aw);
+
+    const auto mmd = TChem::Impl::MosaicModelData<device_type>();
+
+    // Prepare variables for output
+
+    // Reals or int that are defined outside of the parallel_for region are passed as const.
+    real_type_1d_view outputs_molality_0("outputs_molality_0", 1);
+
+    std::string profile_name ="Verification_test_molality_0";
+    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());
+
+    // Check this routines on GPUs.
+     Kokkos::parallel_for(
+    profile_name,
+    policy,
+    KOKKOS_LAMBDA(const typename policy_type::member_type& member) {
+
+      Real& molality = outputs_molality_0(0);
+
+    // Perform the adjustment calculation
+    TChem::Impl::MOSAIC<real_type, device_type>::molality_0(
+      mmd,
+      je(0)-1,
+      aw(0),
+      molality);
+    });
+
+    const auto outputs_molality_0_h = Kokkos::create_mirror_view_and_copy(host_exec_space, outputs_molality_0);
+
+    Real molality = outputs_molality_0_h(0);
+
+    // Assuming the outputs are scalar and can be directly set in the ensemble
+    output.set("molality_0", molality);
+
+  });
+}

src/verification/mosaic/mosaic_driver.cpp

@@ -29,6 +29,8 @@ void fn_Keq(Ensemble *ensemble);
 
 void fn_Po(Ensemble *ensemble);
 
+void molality_0(Ensemble *ensemble);
+
 int main(int argc, char **argv) {
   if (argc == 1) {
     usage();
@@ -66,6 +68,8 @@ int main(int argc, char **argv) {
       fn_Keq(ensemble);
     } else if (func_name == "fn_Po") {
       fn_Po(ensemble);
+    } else if (func_name == "molality_0") {
+      molality_0(ensemble);
     } else {
       std::cerr << "Error: Function name '" << func_name
                 << "' does not have an implemented test!" << std::endl;