add implementation and test of MOSAIC function fn_Po (#89)

* implementation of fn_Po

* inputs and output for fn_Po

* testing files

* clean up

* formatting changes

* change tolerance

Author: zdaq12

src/core/impl/TChem_Impl_MOSAIC.hpp

@@ -2147,6 +2147,16 @@ struct MOSAIC{
     Keq = Keq_298*ats<real_type>::exp(a*(tt - 1.0) + b*(1.0 + ats<real_type>::log(tt) - tt));
   } // fn_Keq
 
+  KOKKOS_INLINE_FUNCTION static
+  void fn_Po(const real_type& Po_298,
+              const real_type& DH,
+              const real_type& T,
+              real_type& Po) {
+
+    // Van't Hoff Equation
+    Po = Po_298*ats<real_type>::exp(-(DH/(RUNIV/1000))*(1.0/T - (1/298.15)));
+  } // fn_Po
+
 };
 
 } // namespace Impl

src/verification/data_sets/mosaic/fn_Po_input_ts_0.yaml

@@ -0,0 +1,9 @@
+
+TChem-atm:
+  function: fn_Po
+input:
+  fixed:
+    Po_298: [  0.57000000000000003E-004]
+    DH: [  0.15600000000000000E+003]
+    T: [  0.29142360000000002E+003]
+    Po: [  0.29005922138061241E-316]

src/verification/data_sets/mosaic/fn_Po_output_ts_0.py

@@ -0,0 +1,19 @@
+
+# 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.Po_298=[[  0.57000000000000003E-004],]
+input.DH=[[  0.15600000000000000E+003],]
+input.T=[[  0.29142360000000002E+003],]
+input.Po=[[  0.29005922138061241E-316],]
+# Output data is stored here.
+output = Object()
+output.Po=[[  0.13336165682111354E-004],]

src/verification/mosaic/CMakeLists.txt

@@ -8,19 +8,22 @@ add_executable(${DRIVER_NAME}.x
                do_full_deliquescence.cpp
                calculate_XT.cpp
                fnlog_gamZ.cpp
-               fn_Keq.cpp)
+               fn_Keq.cpp
+               fn_Po.cpp)
+
 
 TARGET_LINK_LIBRARIES(${DRIVER_NAME}.x verification;${TCHEM_ATM_LINK_LIBRARIES})
 
 
 # list of test to run
 SET(TEST_LIST
-    adjust_liquid_aerosol_input_ts_0
-    adjust_solid_aerosol_input_ts_0
-    do_full_deliquescence_input_ts_0
-    calculate_XT_input_ts_0
-    fnlog_gamZ_input_ts_0
-    fn_Keq_input_ts_0
+     adjust_liquid_aerosol_input_ts_0
+     adjust_solid_aerosol_input_ts_0
+     do_full_deliquescence_input_ts_0
+     calculate_XT_input_ts_0
+     fnlog_gamZ_input_ts_0
+     fn_Keq_input_ts_0
+     fn_Po_input_ts_0
 )
 
 SET(TEST_BASELINE
@@ -30,6 +33,7 @@ SET(TEST_BASELINE
     calculate_XT_output_ts_0
     fnlog_gamZ_output_ts_0
     fn_Keq_output_ts_0
+    fn_Po_output_ts_0
 )
 
 SET(DEFAULT_TOL 1e-9)
@@ -40,6 +44,7 @@ set(ERROR_THRESHOLDS
     ${DEFAULT_TOL} # calculate_XT_output_ts_0
     1e-6           # fnlog_gamZ_output_ts_0
     1e-6           # fn_Keq_output_ts_0
+    1e-8           # fn_Po_output_ts_0
 )
 
 foreach(input tol baseline IN ZIP_LISTS TEST_LIST ERROR_THRESHOLDS TEST_BASELINE)

src/verification/mosaic/fn_Po.cpp

@@ -0,0 +1,62 @@
+#include "TChem.hpp"
+#include "TChem_Impl_MOSAIC.hpp"
+#include <verification.hpp>
+#include "skywalker.hpp"
+#define KOKKOS_DEBUG
+
+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 fn_Po(Ensemble *ensemble) {
+  ensemble->process([=](const Input &input, Output &output) {
+
+    const auto Po_298_arr = input.get_array("Po_298");
+    const auto DH_arr = input.get_array("DH");
+    const auto T_arr = input.get_array("T");
+
+    real_type_1d_view Po_298("Po_298", 1);
+    verification::convert_1d_vector_to_1d_view_device(Po_298_arr, Po_298);
+
+    real_type_1d_view DH("DH", 1);
+    verification::convert_1d_vector_to_1d_view_device(DH_arr, DH);
+
+    real_type_1d_view T("T", 1);
+    verification::convert_1d_vector_to_1d_view_device(T_arr, T);
+
+    // Reals or int that are defined outside of the parallel_for region are passed as const.
+    real_type_1d_view outputs_fn_Po("outputs_fn_Po", 1);
+
+    std::string profile_name ="Verification_test_fn_Po";
+    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& Po = outputs_fn_Po(0);
+
+    // Perform the adjustment calculation
+    TChem::Impl::MOSAIC<real_type, device_type>::fn_Po(
+      Po_298(0),
+      DH(0),
+      T(0),
+      Po);
+    });
+
+    const auto outputs_fn_Po_h = Kokkos::create_mirror_view_and_copy(host_exec_space, outputs_fn_Po);
+
+    Real Po = outputs_fn_Po_h(0);
+
+    output.set("Po", Po);
+
+  });
+}

src/verification/mosaic/mosaic_driver.cpp

@@ -27,6 +27,8 @@ void fnlog_gamZ(Ensemble *ensemble);
 
 void fn_Keq(Ensemble *ensemble);
 
+void fn_Po(Ensemble *ensemble);
+
 int main(int argc, char **argv) {
   if (argc == 1) {
     usage();
@@ -62,6 +64,8 @@ int main(int argc, char **argv) {
       fnlog_gamZ(ensemble);
     } else if (func_name == "fn_Keq") {
       fn_Keq(ensemble);
+    } else if (func_name == "fn_Po") {
+      fn_Po(ensemble);
     } else {
       std::cerr << "Error: Function name '" << func_name
                 << "' does not have an implemented test!" << std::endl;