Merge pull request #180 from NCAR/158-add-integration-tests-for-simpl…

…e-chemistry-systems 158 add integration tests for simple chemistry systems
NCAR · Aug 15, 2023 · a8eb895 · a8eb895
2 parents 2b9ad5d + b998285
commit a8eb895
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Showing 8 changed files with 1,608 additions and 8 deletions.
diff --git a/.gitignore b/.gitignore
@@ -4,4 +4,5 @@
 **/CMakeFiles/
 doc/html/
 doc/latex/
-.vscode
+.vscode
+xcode/
diff --git a/include/micm/process/troe_rate_constant.hpp b/include/micm/process/troe_rate_constant.hpp
@@ -12,13 +12,13 @@ namespace micm
   struct TroeRateConstantParameters
   {
     /// @brief low-pressure pre-exponential factor
-    double k0_A_;
+    double k0_A_ = 1.0;
     /// @brief low-pressure temperature-scaling parameter
     double k0_B_ = 0.0;
     /// @brief low-pressure exponential factor
     double k0_C_ = 0.0;
     /// @brief high-pressure pre-exponential factor
-    double kinf_A_;
+    double kinf_A_ = 1.0;
     /// @brief high-pressure temperature-scaling parameter
     double kinf_B_ = 0.0;
     /// @brief high-pressure exponential factor
@@ -88,7 +88,7 @@ namespace micm
         parameters_.kinf_A_ * std::exp(parameters_.kinf_C_ / temperature) * pow(temperature / 300.0, parameters_.kinf_B_);
 
     return k0 * air_number_density / (1.0 + k0 * air_number_density / kinf) *
-           pow(parameters_.Fc_, 1.0 / (1.0 + 1.0 / parameters_.N_ * pow(log10(k0 * air_number_density / kinf), 2)));
+           pow(parameters_.Fc_, 1.0 / (1.0 + (1.0 / parameters_.N_) * pow(log10(k0 * air_number_density / kinf), 2)));
   }
 
 }  // namespace micm
diff --git a/include/micm/solver/rosenbrock.hpp b/include/micm/solver/rosenbrock.hpp
@@ -717,6 +717,9 @@ namespace micm
     MatrixPolicy<double> temp(Y.size(), Y[0].size(), 0.0);
     std::vector<MatrixPolicy<double>> K{};
 
+    // parameters_.h_max_ = time_step;
+    // parameters_.h_start_ = std::max(parameters_.h_min_, delta_min_);
+
     stats_.Reset();
     UpdateState(state);
 
@@ -727,6 +730,7 @@ namespace micm
     double H =
         std::min(std::max(std::abs(parameters_.h_min_), std::abs(parameters_.h_start_)), std::abs(parameters_.h_max_));
 
+
     if (std::abs(H) <= 10 * parameters_.round_off_)
       H = delta_min_;
 
@@ -772,6 +776,7 @@ namespace micm
         {
           // the first stage (stage 0), inlined to remove a branch in the following for loop
           linear_solver_.template Solve<MatrixPolicy>(forcing, K[0]);
+          stats_.solves += 1;
 
           // stages (1-# of stages)
           for (uint64_t stage = 1; stage < parameters_.stages_; ++stage)
@@ -795,6 +800,7 @@ namespace micm
             }
             temp.AsVector().assign(K[stage].AsVector().begin(), K[stage].AsVector().end());
             linear_solver_.template Solve<MatrixPolicy>(temp, K[stage]);
+            stats_.solves += 1;
           }
         }
 

diff --git a/include/micm/solver/state.hpp b/include/micm/solver/state.hpp
@@ -28,6 +28,7 @@ namespace micm
     std::vector<Conditions> conditions_;
     std::map<std::string, std::size_t> variable_map_;
     std::map<std::string, std::size_t> custom_rate_parameter_map_;
+    std::vector<std::string> variable_names_{};
     MatrixPolicy<double> variables_;
     MatrixPolicy<double> custom_rate_parameters_;
     MatrixPolicy<double> rate_constants_;
@@ -85,6 +86,7 @@ namespace micm
       const std::size_t process_size)
       : conditions_(1),
         variable_map_(),
+        variable_names_(),
         custom_rate_parameter_map_(),
         variables_(1, state_size, 0.0),
         custom_rate_parameters_(1, custom_parameters_size, 0.0),
@@ -96,6 +98,7 @@ namespace micm
   inline State<MatrixPolicy>::State(const StateParameters parameters)
       : conditions_(parameters.number_of_grid_cells_),
         variable_map_(),
+        variable_names_(parameters.state_variable_names_),
         custom_rate_parameter_map_(),
         variables_(parameters.number_of_grid_cells_, parameters.state_variable_names_.size(), 0.0),
         custom_rate_parameters_(parameters.number_of_grid_cells_, parameters.custom_rate_parameter_labels_.size(), 0.0),

diff --git a/test/integration/CMakeLists.txt b/test/integration/CMakeLists.txt
@@ -6,4 +6,5 @@ include(test_util)
 ################################################################################
 # Tests
 
-create_standard_test(NAME chapman_integration SOURCES chapman.cpp)
+create_standard_test(NAME chapman_integration SOURCES chapman.cpp)
+create_standard_test(NAME analytical_integration SOURCES analytical.cpp)