[CL] Initialize array of Phreeqc::rates.

ChemistryLib/CreateChemicalSolverInterface.cpp

@@ -11,13 +11,19 @@
 #include "Common/CreateReactionRate.h"
 #include "MeshLib/Mesh.h"
 #include "PhreeqcIO.h"
+#include "PhreeqcIOData/AqueousSolution.h"
 #include "PhreeqcIOData/CreateAqueousSolution.h"
 #include "PhreeqcIOData/CreateEquilibriumPhase.h"
 #include "PhreeqcIOData/CreateKineticReactant.h"
 #include "PhreeqcIOData/CreateOutput.h"
+#include "PhreeqcIOData/EquilibriumPhase.h"
+#include "PhreeqcIOData/KineticReactant.h"
+#include "PhreeqcIOData/ReactionRate.h"
 #include "PhreeqcKernel.h"
+#include "PhreeqcKernelData/AqueousSolution.h"
 #include "PhreeqcKernelData/CreateAqueousSolution.h"
 #include "PhreeqcKernelData/CreateKineticReactant.h"
+#include "PhreeqcKernelData/ReactionRate.h"
 
 #include "ThirdParty/iphreeqc/src/src/phreeqcpp/cxxKinetics.h"
 
@@ -131,6 +137,7 @@ createChemicalSolverInterface<ChemicalSolver::PhreeqcKernel>(
 
     return std::make_unique<PhreeqcKernelData::PhreeqcKernel>(
         mesh.getNumberOfBaseNodes(), process_id_to_component_name_map,
-        path_to_database, aqueous_solution, kinetic_reactants, reaction_rates);
+        path_to_database, aqueous_solution, kinetic_reactants,
+        std::move(reaction_rates));
 }
 }  // namespace ChemistryLib

ChemistryLib/CreateChemicalSolverInterface.h

@@ -11,6 +11,7 @@
 #pragma once
 
 #include <memory>
+#include <string>
 #include <vector>
 
 #include "ChemicalSolverType.h"

ChemistryLib/PhreeqcKernel.cpp

@@ -11,6 +11,7 @@
 
 #include "BaseLib/Error.h"
 #include "PhreeqcKernel.h"
+#include "PhreeqcKernelData/ReactionRate.h"
 
 #include "ThirdParty/iphreeqc/src/src/phreeqcpp/cxxKinetics.h"
 
@@ -25,8 +26,9 @@ PhreeqcKernel::PhreeqcKernel(
     std::string const& database,
     PhreeqcKernelData::AqueousSolution& aqueous_solution,
     cxxKinetics& kinetic_reactants,
-    std::tuple<rate*, int> const& reaction_rates)
-    : Phreeqc()
+    std::vector<ReactionRate>&& reaction_rates)
+    : Phreeqc(),
+      _reaction_rates(std::move(reaction_rates))
 {
     do_initialize();
 
@@ -63,8 +65,19 @@ PhreeqcKernel::PhreeqcKernel(
         use.Set_kinetics_in(true);
     }
 
-    // rates
-    std::tie(rates, count_rates) = reaction_rates;
+    // Initialize array of struct rates
+    count_rates = _reaction_rates.size();
+    rates = (struct rate*)realloc(
+        rates, (std::size_t)(count_rates) * sizeof(struct rate));
+    int rate_id = 0;
+    for (auto const& reaction_rate : _reaction_rates)
+    {
+        rates[rate_id].name = reaction_rate.kinetic_reactant.data();
+        rates[rate_id].commands =
+            const_cast<char*>(reaction_rate.commands().data());
+        rates[rate_id].new_def = 1;
+        ++rate_id;
+    };
 
     // set a strict convergence tolerance
     convergence_tolerance = 1e-12;

ChemistryLib/PhreeqcKernel.h

@@ -23,6 +23,7 @@ namespace ChemistryLib
 {
 namespace PhreeqcKernelData
 {
+class ReactionRate;
 
 class PhreeqcKernel final : public ChemicalSolverInterface, private Phreeqc
 {
@@ -33,7 +34,7 @@ public:
                   std::string const& database,
                   AqueousSolution& aqueous_solution,
                   cxxKinetics& kinetic_reactants,
-                  std::tuple<rate*, int> const& reaction_rates);
+                  std::vector<ReactionRate>&& reaction_rates);
 
     void doWaterChemistryCalculation(
         std::vector<GlobalVector*>& process_solutions,
@@ -53,6 +54,7 @@ public:
 private:
     std::map<int, struct master*> _process_id_to_master_map;
     cxxISolution _templated_initial_aqueous_solution;
+    std::vector<ReactionRate> const _reaction_rates;
 };
 }  // namespace PhreeqcKernelData
 }  // namespace ChemistryLib