add implementation and test for MOSAIC function aerosol_water_up (#100)

zdaq12 · web-flow · commit 87a5e8466dd7 · 2025-08-12T21:24:35.000-04:00
* implementation of aerosol_water_up

* verification data

* testing

* add missing executable

* remove unused line

* Update aerosol_water_up.cpp

* Update TChem_Impl_MOSAIC.hpp

* Update TChem_Impl_MOSAIC.hpp

* Update TChem_Impl_MOSAIC.hpp

* change input/output fields to match

* removed unnecessary output for electrolytes

* address comments
diff --git a/src/core/impl/TChem_Impl_MOSAIC.hpp b/src/core/impl/TChem_Impl_MOSAIC.hpp
@@ -2151,9 +2151,9 @@ struct MOSAIC{
 
   KOKKOS_INLINE_FUNCTION static
   void fn_Po(const real_type& Po_298,
-              const real_type& DH,
-              const real_type& T,
-              real_type& Po) {
+            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)));
@@ -2624,6 +2624,23 @@ struct MOSAIC{
     log_gamZ(jA,mosaic.jhcl) = log_gamZ_;
   } // MTEM_compute_log_gamZ
 
+  KOKKOS_INLINE_FUNCTION static
+  void aerosol_water_up(const MosaicModelData<DeviceType>& mosaic,
+                        const real_type_1d_view_type& electrolyte_total,
+                        real_type& aerosol_water) {
+
+    real_type dum = 0.0;
+
+    // TODO: change this for loop to a parallel_reduce
+    for (ordinal_type je = 0; je < mosaic.nsalt + 4; je++) {
+      real_type molality = 0.0;
+      bin_molality_60(mosaic, je, molality);
+      dum += 1.e-9*electrolyte_total(je)/molality;
+    }
+
+    aerosol_water = dum;
+  } // aerosol_water_up
+
 };
 
 } // namespace Impl
diff --git a/src/verification/data_sets/mosaic/aerosol_water_up_input_ts_0.yaml b/src/verification/data_sets/mosaic/aerosol_water_up_input_ts_0.yaml
@@ -0,0 +1,8 @@
+
+TChem-atm:
+  function: aerosol_water_up
+input:
+  fixed:
+    je: [         0]
+    electrolyte: [  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.16512209938719013E-002,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.63332310814312887E-003,  0.21148183165694859E-003,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000]
+    aerosol_water: [  0.00000000000000000E+000]
diff --git a/src/verification/data_sets/mosaic/aerosol_water_up_output_ts_0.py b/src/verification/data_sets/mosaic/aerosol_water_up_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=[[         0],]
+input.electrolyte=[[  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.16512209938719013E-002,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.63332310814312887E-003,  0.21148183165694859E-003,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,],]
+input.aerosol_water=[[  0.00000000000000000E+000],]
+# Output data is stored here.
+output = Object()
+output.aerosol_water=[[  0.17787296979050271E-012],]
diff --git a/src/verification/mosaic/CMakeLists.txt b/src/verification/mosaic/CMakeLists.txt
@@ -14,6 +14,7 @@ add_executable(${DRIVER_NAME}.x
                bin_molality.cpp
                bin_molality_60.cpp
                MTEM_compute_log_gamZ.cpp
+               aerosol_water_up.cpp
  )
 
 
@@ -34,6 +35,7 @@ SET(TEST_LIST
      bin_molality_input_ts_0
      bin_molality_60_input_ts_0
      MTEM_compute_log_gamZ_input_ts_0
+     aerosol_water_up_input_ts_0
 )
 
 SET(TEST_BASELINE
@@ -48,6 +50,7 @@ SET(TEST_BASELINE
     bin_molality_output_ts_0
     bin_molality_60_output_ts_0
     MTEM_compute_log_gamZ_output_ts_0
+    aerosol_water_up_output_ts_0
 )
 
 SET(DEFAULT_TOL 1e-9)
@@ -63,6 +66,7 @@ set(ERROR_THRESHOLDS
     1e-5           # bin_molality_output_ts_0
     1e-6           # bin_molality_60_output_ts_0
     1.8e-4         # MTEM_compute_log_gamZ
+    ${DEFAULT_TOL} # aerosol_water_up_output_ts_0
 )
 
 foreach(input tol baseline IN ZIP_LISTS TEST_LIST ERROR_THRESHOLDS TEST_BASELINE)
diff --git a/src/verification/mosaic/aerosol_water_up.cpp b/src/verification/mosaic/aerosol_water_up.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 ordinal_type = TChem::ordinal_type;
+using namespace skywalker;
+using namespace TChem;
+
+void aerosol_water_up(Ensemble *ensemble) {
+    ensemble->process([=](const Input &input, Output &output) {
+
+        const auto electrolyte_db = input.get_array("electrolyte");
+
+        const ordinal_type n = 3;
+        const auto nsize_electrolyte = static_cast<ordinal_type>(electrolyte_db.size())/n;
+
+        const auto mmd = TChem::Impl::MosaicModelData<device_type>();
+
+        real_type_1d_view electrolyte_solid("electrolyte_solid", nsize_electrolyte);
+        real_type_1d_view electrolyte_liquid("electrolyte_liquid", nsize_electrolyte);
+        real_type_1d_view electrolyte_total("electrolyte_total", nsize_electrolyte);
+
+        std::vector<std::vector<real_type>> electrolyte_db_2d;
+        for (size_t i = 0; i < n*nsize_electrolyte; i += nsize_electrolyte) {
+            std::vector<real_type> electrolyte_temp(electrolyte_db.begin() + i, electrolyte_db.begin() + i + nsize_electrolyte);
+            electrolyte_db_2d.push_back(electrolyte_temp);
+        }
+
+        verification::convert_1d_vector_to_1d_view_device(electrolyte_db_2d[0], electrolyte_solid);
+        verification::convert_1d_vector_to_1d_view_device(electrolyte_db_2d[1], electrolyte_liquid);
+        verification::convert_1d_vector_to_1d_view_device(electrolyte_db_2d[2], electrolyte_total);
+
+        real_type_1d_view outputs_aerosol_water_up("outputs_aerosol_water_up", 1);
+
+        std::string profile_name ="Verification_test_aerosol_water_up";
+        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& aerosol_water = outputs_aerosol_water_up(0);
+            
+        TChem::Impl::MOSAIC<real_type, device_type>::aerosol_water_up(
+          mmd,
+          electrolyte_total,
+          aerosol_water);
+        });
+
+        const auto outputs_aerosol_water_up_h = Kokkos::create_mirror_view_and_copy(host_exec_space, outputs_aerosol_water_up);
+
+        Real aerosol_water = outputs_aerosol_water_up_h(0);
+        
+        output.set("aerosol_water", aerosol_water);
+    });
+}
diff --git a/src/verification/mosaic/mosaic_driver.cpp b/src/verification/mosaic/mosaic_driver.cpp
@@ -37,6 +37,8 @@ void bin_molality_60(Ensemble *ensemble);
 
 void MTEM_compute_log_gamZ(Ensemble *ensemble);
 
+void aerosol_water_up(Ensemble *ensemble);
+
 int main(int argc, char **argv) {
   if (argc == 1) {
     usage();
@@ -82,6 +84,8 @@ int main(int argc, char **argv) {
       bin_molality_60(ensemble);
     } else if (func_name == "MTEM_compute_log_gamZ") {
       MTEM_compute_log_gamZ(ensemble);
+    } else if (func_name == "aerosol_water_up") {
+      aerosol_water_up(ensemble);
     } else {
       std::cerr << "Error: Function name '" << func_name
                 << "' does not have an implemented test!" << std::endl;

Original file line number	Diff line number	Diff line change
`@@ -14,6 +14,7 @@ add_executable(${DRIVER_NAME}.x`
`14`	`14`	`bin_molality.cpp`
`15`	`15`	`bin_molality_60.cpp`
`16`	`16`	`MTEM_compute_log_gamZ.cpp`
	`17`	`+ aerosol_water_up.cpp`
`17`	`18`	`)`
`18`	`19`
`19`	`20`
`@@ -34,6 +35,7 @@ SET(TEST_LIST`
`34`	`35`	`bin_molality_input_ts_0`
`35`	`36`	`bin_molality_60_input_ts_0`
`36`	`37`	`MTEM_compute_log_gamZ_input_ts_0`
	`38`	`+ aerosol_water_up_input_ts_0`
`37`	`39`	`)`
`38`	`40`
`39`	`41`	`SET(TEST_BASELINE`
`@@ -48,6 +50,7 @@ SET(TEST_BASELINE`
`48`	`50`	`bin_molality_output_ts_0`
`49`	`51`	`bin_molality_60_output_ts_0`
`50`	`52`	`MTEM_compute_log_gamZ_output_ts_0`
	`53`	`+ aerosol_water_up_output_ts_0`
`51`	`54`	`)`
`52`	`55`
`53`	`56`	`SET(DEFAULT_TOL 1e-9)`
`@@ -63,6 +66,7 @@ set(ERROR_THRESHOLDS`
`63`	`66`	`1e-5 # bin_molality_output_ts_0`
`64`	`67`	`1e-6 # bin_molality_60_output_ts_0`
`65`	`68`	`1.8e-4 # MTEM_compute_log_gamZ`
	`69`	`+ ${DEFAULT_TOL} # aerosol_water_up_output_ts_0`
`66`	`70`	`)`
`67`	`71`
`68`	`72`	`foreach(input tol baseline IN ZIP_LISTS TEST_LIST ERROR_THRESHOLDS TEST_BASELINE)`