regenerate MOSAIC testing data; add implementation and test for MOSAIC function aerosol_water (#116)

zdaq12 · web-flow · commit ec47ee016adb · 2025-11-01T10:13:18.000-04:00
* add implementation of aerosol_water

* add verification data

* testing logic

* testing file

* regenerate testing data

* update testing tolerances -&gt; all default

* Remove duplicate fnlog_gamZ_output_ts_0

* new testing data for gas_difusivity and fuchs_sutugin
diff --git a/src/core/impl/TChem_Impl_MOSAIC.hpp b/src/core/impl/TChem_Impl_MOSAIC.hpp
@@ -3137,6 +3137,35 @@ struct MOSAIC{
     aerosol_water = dum;
   } // aerosol_water_up
 
+  KOKKOS_INLINE_FUNCTION static
+  void aerosol_water(const MosaicModelData<DeviceType>& mosaic,
+                     const real_type_1d_view_type& electrolyte,
+                     const real_type& aH2O_a,
+                     const real_type_1d_view_type& molalities,
+                     real_type& jaerosolstate,
+                     real_type& jphase,
+                     real_type& jhyst_leg,
+                     real_type& aerosol_water) {
+
+    for (ordinal_type je = 0; je < mosaic.nelectrolyte; je++) {
+      real_type molality = 0.0;
+      bin_molality(mosaic, je, aH2O_a, molality); // compute aH2O dependent binary molalities  EFFI
+      molalities(je) = molality;
+    }
+
+    real_type dum = 0.0;
+    for (ordinal_type je = 0; je < (mosaic.nsalt + 4); je++) { // include hno3 and hcl in water calculation
+      dum += electrolyte(je) / molalities(je);
+    }
+
+    aerosol_water = dum * 1.0e-9;
+    if (aerosol_water <= 0.0) {
+      jaerosolstate = mosaic.all_solid;
+      jphase = mosaic.jsolid;
+      jhyst_leg = mosaic.jhyst_lo;
+    }
+  }
+
 };
 
 } // namespace Impl
diff --git a/src/verification/data_sets/mosaic/MTEM_compute_log_gamZ_input_ts_0.yaml b/src/verification/data_sets/mosaic/MTEM_compute_log_gamZ_input_ts_0.yaml
diff --git a/src/verification/data_sets/mosaic/MTEM_compute_log_gamZ_output_ts_0.py b/src/verification/data_sets/mosaic/MTEM_compute_log_gamZ_output_ts_0.py
diff --git a/src/verification/data_sets/mosaic/aerosol_water_input_ts_0.yaml b/src/verification/data_sets/mosaic/aerosol_water_input_ts_0.yaml
@@ -0,0 +1,10 @@
+
+TChem-atm:
+  function: aerosol_water
+input:
+  fixed:
+    electrolyte: [  0.77984160884932792E-003,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.32374869443985588E-003,  0.10558591027558305E-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]
+    aH2O_a: [  0.86918676121422112E+000]
+    jaerosolstate: [         2]
+    jphase: [         2]
+    jhyst_leg: [         1]
diff --git a/src/verification/data_sets/mosaic/aerosol_water_output_ts_0.py b/src/verification/data_sets/mosaic/aerosol_water_output_ts_0.py
@@ -0,0 +1,25 @@
+
+# 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.electrolyte=[[  0.77984160884932792E-003,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.00000000000000000E+000,  0.32374869443985588E-003,  0.10558591027558305E-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.aH2O_a=[[  0.86918676121422112E+000],]
+input.jaerosolstate=[[         2],]
+input.jphase=[[         2],]
+input.jhyst_leg=[[         1],]
+# Output data is stored here.
+output = Object()
+output.jaerosolstate=[[         2],]
+output.jphase=[[         2],]
+output.jhyst_leg=[[         1],]
+output.aerosol_water=[[  0.27588384862958057E-012],]
+output.molalities=[[  0.39938262305308316E+001,  0.20631562926260667E+001,  0.37125449931321697E+001,  0.37125449931321697E+001,  0.57556783407985233E+001,  0.43319966060422557E+001,  0.36061437563583723E+001,  0.19213285418818216E+001,  0.34951712211340586E+001,  0.34951712211340586E+001,  0.49367058281342588E+001,  0.35858101515618990E+001,  0.24386871472805547E+001,  0.19381152331027600E+001,  0.24386871472805547E+001,  0.27333455732066936E+001,  0.27333455732066936E+001,  0.33978613515005995E+001,  0.29236917930711290E+001,  0.26734712617394891E-004,  0.00000000000000000E+000,  0.00000000000000000E+000,],]
+output.aerosol_water=[[  0.27588384862958057E-012],]
diff --git a/src/verification/data_sets/mosaic/bin_molality_60_output_ts_0.py b/src/verification/data_sets/mosaic/bin_molality_60_output_ts_0.py
@@ -14,4 +14,4 @@ class Object(object):
 input.molality=[[  0.00000000000000000E+000],]
 # Output data is stored here.
 output = Object()
-output.molality=[[  0.11753741728360607E+002],]
+output.molality=[[  0.11753752526395242E+002],]
diff --git a/src/verification/data_sets/mosaic/bin_molality_input_ts_0.yaml b/src/verification/data_sets/mosaic/bin_molality_input_ts_0.yaml
@@ -5,4 +5,4 @@ input:
   fixed:
     je: [         1]
     aH2O_a: [  0.86918676121422112E+000]
-    molality: [  0.25344302823602594E-316]
+    molality: [  0.25383329068967594E-316]
diff --git a/src/verification/data_sets/mosaic/bin_molality_output_ts_0.py b/src/verification/data_sets/mosaic/bin_molality_output_ts_0.py
@@ -12,7 +12,7 @@ class Object(object):
 input = Object()
 input.je=[[         1],]
 input.aH2O_a=[[  0.86918676121422112E+000],]
-input.molality=[[  0.25344302823602594E-316],]
+input.molality=[[  0.25383329068967594E-316],]
 # Output data is stored here.
 output = Object()
-output.molality=[[  0.39937951815127040E+001],]
+output.molality=[[  0.39938262305308316E+001],]
diff --git a/src/verification/data_sets/mosaic/drh_mutual_output_ts_0.py b/src/verification/data_sets/mosaic/drh_mutual_output_ts_0.py
@@ -14,4 +14,4 @@ class Object(object):
 input.T_K=[[  0.29142360000000002E+003],]
 # Output data is stored here.
 output = Object()
-output.drh_mutual=[[  0.80202077162854152E+002],]
+output.drh_mutual=[[  0.80202061268387610E+002],]
diff --git a/src/verification/data_sets/mosaic/fn_Keq_output_ts_0.py b/src/verification/data_sets/mosaic/fn_Keq_output_ts_0.py
@@ -17,4 +17,4 @@ class Object(object):
 input.Keq=[[  0.10000000000000000E+002],]
 # Output data is stored here.
 output = Object()
-output.Keq=[[  0.79354086448815266E+002],]
+output.Keq=[[  0.79354109569559270E+002],]
diff --git a/src/verification/data_sets/mosaic/fn_Po_input_ts_0.yaml b/src/verification/data_sets/mosaic/fn_Po_input_ts_0.yaml
@@ -6,4 +6,3 @@ input:
     Po_298: [  0.57000000000000003E-004]
     DH: [  0.15600000000000000E+003]
     T_K: [  0.29142360000000002E+003]
-    Po: [  0.29005922138061241E-316]
diff --git a/src/verification/data_sets/mosaic/fn_Po_output_ts_0.py b/src/verification/data_sets/mosaic/fn_Po_output_ts_0.py
@@ -13,7 +13,6 @@ class Object(object):
 input.Po_298=[[  0.57000000000000003E-004],]
 input.DH=[[  0.15600000000000000E+003],]
 input.T_K=[[  0.29142360000000002E+003],]
-input.Po=[[  0.29005922138061241E-316],]
 # Output data is stored here.
 output = Object()
-output.Po=[[  0.13336165682111354E-004],]
+output.Po=[[  0.13336158741361887E-004],]
diff --git a/src/verification/data_sets/mosaic/fnlog_gamZ_input_ts_0.yaml b/src/verification/data_sets/mosaic/fnlog_gamZ_input_ts_0.yaml
@@ -6,4 +6,4 @@ input:
     jA: [        18]
     jE: [         1]
     aH2O: [  0.86918676121422112E+000]
-    log_gamZ: [  0.00000000000000000E+000]
+    log_gamZ: [  0.16970466628670999E+000]
diff --git a/src/verification/data_sets/mosaic/fnlog_gamZ_output_ts_0.py b/src/verification/data_sets/mosaic/fnlog_gamZ_output_ts_0.py
@@ -13,7 +13,7 @@ class Object(object):
 input.jA=[[        18],]
 input.jE=[[         1],]
 input.aH2O=[[  0.86918676121422112E+000],]
-input.log_gamZ=[[  0.00000000000000000E+000],]
+input.log_gamZ=[[  0.16970466628670999E+000],]
 # Output data is stored here.
 output = Object()
-output.log_gamZ=[[ -0.72387479422660039E+000],]
+output.log_gamZ=[[ -0.72387466129594991E+000],]
diff --git a/src/verification/data_sets/mosaic/fuchs_sutugin_input_ts_0.yaml b/src/verification/data_sets/mosaic/fuchs_sutugin_input_ts_0.yaml
@@ -3,5 +3,5 @@ TChem-atm:
   function: fuchs_sutugin
 input:
   fixed:
-    rkn: [  0.84212889079423601E+001]
+    rkn: [  0.11485877229304073E+002]
     a: [  0.10000000149011612E+000]
diff --git a/src/verification/data_sets/mosaic/fuchs_sutugin_output_ts_0.py b/src/verification/data_sets/mosaic/fuchs_sutugin_output_ts_0.py
@@ -10,8 +10,8 @@ class Object(object):
 settings = Object()
 # Input is stored here.
 input = Object()
-input.rkn=[[  0.84212889079423601E+001],]
+input.rkn=[[  0.11485877229304073E+002],]
 input.a=[[  0.10000000149011612E+000],]
 # Output data is stored here.
 output = Object()
-output.fuchs_sutugin=[[  0.88709675466146273E-002],]
+output.fuchs_sutugin=[[  0.65115939063550166E-002],]
diff --git a/src/verification/data_sets/mosaic/gas_diffusivity_output_ts_0.py b/src/verification/data_sets/mosaic/gas_diffusivity_output_ts_0.py
@@ -16,4 +16,4 @@ class Object(object):
 input.Vm=[[  0.42880001068115234E+002],]
 # Output data is stored here.
 output = Object()
-output.gas_diffusivity=[[  0.11449280832155644E+000],]
+output.gas_diffusivity=[[  0.11449279446086782E+000],]
diff --git a/src/verification/data_sets/mosaic/molality_0_input_ts_0.yaml b/src/verification/data_sets/mosaic/molality_0_input_ts_0.yaml
@@ -6,3 +6,4 @@ input:
     je: [         5]
     aw: [  0.86918676121422112E+000]
     molality_0: [  0.86918676121422112E+000]
+    a_zsr: [  0.43507000000000001E+000,  0.63822000000000001E+001, -0.30197970000000002E+002,  0.53364699999999999E+002, -0.43442030000000003E+002,  0.13461580000000000E+002]
diff --git a/src/verification/data_sets/mosaic/molality_0_output_ts_0.py b/src/verification/data_sets/mosaic/molality_0_output_ts_0.py
@@ -13,6 +13,7 @@ class Object(object):
 input.je=[[         5],]
 input.aw=[[  0.86918676121422112E+000],]
 input.molality_0=[[  0.86918676121422112E+000],]
+input.a_zsr=[[  0.43507000000000001E+000,  0.63822000000000001E+001, -0.30197970000000002E+002,  0.53364699999999999E+002, -0.43442030000000003E+002,  0.13461580000000000E+002,],]
 # Output data is stored here.
 output = Object()
-output.molality_0=[[  0.57556452605089108E+001],]
+output.molality_0=[[  0.57556783407985233E+001],]
diff --git a/src/verification/mosaic/CMakeLists.txt b/src/verification/mosaic/CMakeLists.txt
@@ -20,6 +20,7 @@ add_executable(${DRIVER_NAME}.x
                bin_molality_60.cpp
                MTEM_compute_log_gamZ.cpp
                aerosol_water_up.cpp
+               aerosol_water.cpp
  )
 
 
@@ -45,6 +46,7 @@ SET(TEST_LIST
      bin_molality_60_input_ts_0
      MTEM_compute_log_gamZ_input_ts_0
      aerosol_water_up_input_ts_0
+     aerosol_water_input_ts_0
 )
 
 SET(TEST_BASELINE
@@ -65,27 +67,29 @@ SET(TEST_BASELINE
     bin_molality_60_output_ts_0
     MTEM_compute_log_gamZ_output_ts_0
     aerosol_water_up_output_ts_0
+    aerosol_water_output_ts_0
 )
 
-SET(DEFAULT_TOL 1e-9)
+SET(DEFAULT_TOL 1e-8)
 set(ERROR_THRESHOLDS
     ${DEFAULT_TOL} # check_aerosol_mass_output_ts_0
     ${DEFAULT_TOL} # adjust_liquid_aerosol_output_ts_0
     ${DEFAULT_TOL} # adjust_solid_aerosol_output_ts_0
     ${DEFAULT_TOL} # do_full_deliquescence_output_ts_0
     ${DEFAULT_TOL} # calculate_XT_output_ts_0
-    1e-6           # fnlog_gamZ_output_ts_0
+    ${DEFAULT_TOL} # fnlog_gamZ_output_ts_0
     ${DEFAULT_TOL} # fuchs_sutugin_output_ts_0
-    1e-7           # gas_diffusivity_output_ts_0
+    ${DEFAULT_TOL} # gas_diffusivity_output_ts_0
     ${DEFAULT_TOL} # mean_molecular_speed_output_ts_0
-    1e-6           # fn_Keq_output_ts_0
-    1e-6           # drh_mutual_output_ts_0
-    1e-8           # fn_Po_output_ts_0
-    1e-5           # molality_0_output_ts_0
-    1e-5           # bin_molality_output_ts_0
-    1e-6           # bin_molality_60_output_ts_0
-    1.8e-4         # MTEM_compute_log_gamZ
+    ${DEFAULT_TOL} # fn_Keq_output_ts_0
+    ${DEFAULT_TOL} # drh_mutual_output_ts_0
+    ${DEFAULT_TOL} # fn_Po_output_ts_0
+    ${DEFAULT_TOL} # molality_0_output_ts_0
+    ${DEFAULT_TOL} # bin_molality_output_ts_0
+    ${DEFAULT_TOL} # bin_molality_60_output_ts_0
+    ${DEFAULT_TOL} # MTEM_compute_log_gamZ
     ${DEFAULT_TOL} # aerosol_water_up_output_ts_0
+    ${DEFAULT_TOL} # aerosol_water_output_ts_0
 )
 
 foreach(input tol baseline IN ZIP_LISTS TEST_LIST ERROR_THRESHOLDS TEST_BASELINE)
diff --git a/src/verification/mosaic/aerosol_water.cpp b/src/verification/mosaic/aerosol_water.cpp
@@ -0,0 +1,88 @@
+#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(Ensemble *ensemble) {
+  ensemble->process([=](const Input &input, Output &output) {
+
+    const auto electrolyte_arr = input.get_array("electrolyte");
+    const auto aH2O_a_arr = input.get_array("aH2O_a");
+    auto jaerosolstate_arr = input.get_array("jaerosolstate");
+    auto jphase_arr = input.get_array("jphase");
+    auto jhyst_leg_arr = input.get_array("jhyst_leg");
+
+    const auto mmd = TChem::Impl::MosaicModelData<device_type>();
+
+    real_type_1d_view electrolyte("electrolyte", mmd.nelectrolyte);
+    verification::convert_1d_vector_to_1d_view_device(electrolyte_arr, electrolyte);
+
+    real_type_1d_view aH2O_a("aH2O_a", 1);
+    verification::convert_1d_vector_to_1d_view_device(aH2O_a_arr, aH2O_a);
+
+    real_type_1d_view jaerosolstate("jaerosolstate", 1);
+    verification::convert_1d_vector_to_1d_view_device(jaerosolstate_arr, jaerosolstate);
+
+    real_type_1d_view jphase("jphase", 1);
+    verification::convert_1d_vector_to_1d_view_device(jphase_arr, jphase);
+
+    real_type_1d_view jhyst_leg("jhyst_leg", 1);
+    verification::convert_1d_vector_to_1d_view_device(jhyst_leg_arr, jhyst_leg);
+
+    real_type_1d_view outputs_aerosol_water("outputs_aerosol_water", 1);
+
+    real_type_1d_view molalities("molalities", mmd.nelectrolyte);
+
+    std::string profile_name ="Verification_test_aerosol_water";
+    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& aerosol_water = outputs_aerosol_water(0);
+
+    // Perform the adjustment calculation
+    TChem::Impl::MOSAIC<real_type, device_type>::aerosol_water(
+      mmd,
+      electrolyte,
+      aH2O_a(0),
+      molalities,
+      jaerosolstate(0),
+      jphase(0),
+      jhyst_leg(0),
+      aerosol_water);
+    });
+
+    const auto outputs_aerosol_water_h = Kokkos::create_mirror_view_and_copy(host_exec_space, outputs_aerosol_water);
+
+    Real aerosol_water = outputs_aerosol_water_h(0);
+
+    output.set("aerosol_water", aerosol_water);
+
+    verification::convert_1d_view_device_to_1d_vector(jaerosolstate, jaerosolstate_arr);
+    output.set("jaerosolstate", jaerosolstate_arr);
+
+    verification::convert_1d_view_device_to_1d_vector(jhyst_leg, jhyst_leg_arr);
+    output.set("jhyst_leg", jhyst_leg_arr);
+
+    verification::convert_1d_view_device_to_1d_vector(jphase, jphase_arr);
+    output.set("jphase", jphase_arr);
+
+    std::vector<real_type> molalities_arr(mmd.nelectrolyte);
+    verification::convert_1d_view_device_to_1d_vector(molalities, molalities_arr);
+    output.set("molalities", molalities_arr);
+  });
+}
diff --git a/src/verification/mosaic/mosaic_driver.cpp b/src/verification/mosaic/mosaic_driver.cpp
@@ -71,6 +71,8 @@ void MTEM_compute_log_gamZ(Ensemble *ensemble);
 
 void aerosol_water_up(Ensemble *ensemble);
 
+void aerosol_water(Ensemble *ensemble);
+
 int main(int argc, char **argv) {
   if (argc == 1) {
     usage();
@@ -128,6 +130,8 @@ int main(int argc, char **argv) {
       MTEM_compute_log_gamZ(ensemble);
     } else if (func_name == "aerosol_water_up") {
       aerosol_water_up(ensemble);
+    } else if (func_name == "aerosol_water") {
+      aerosol_water(ensemble);
     } else {
       std::cerr << "Error: Function name '" << func_name
                 << "' does not have an implemented test!" << std::endl;
