[CL] Get int_pt_process_solutions from chemical solver interface.

ChemistryLib/ChemicalSolverInterface.h

@@ -25,6 +25,8 @@ public:
     virtual void doWaterChemistryCalculation(
         std::vector<GlobalVector*>& process_solutions, double const dt) = 0;
 
+    virtual std::vector<GlobalVector*> getIntPtProcessSolutions() const = 0;
+
     virtual std::vector<std::string> const getComponentList() const
     {
         return {};

ChemistryLib/PhreeqcIO.cpp

@@ -124,9 +124,22 @@ void PhreeqcIO::executeInitialCalculation(
     execute();
 
     readOutputsFromFile();
+}
 
-    setAqueousSolutionsOrUpdateProcessSolutions(
-        process_solutions, Status::UpdatingProcessSolutions);
+std::vector<GlobalVector*> PhreeqcIO::getIntPtProcessSolutions() const
+{
+    auto const& aqueous_solution = _chemical_system->aqueous_solution;
+    std::vector<GlobalVector*> int_pt_process_solutions;
+    int_pt_process_solutions.reserve(aqueous_solution->components.size() + 1);
+
+    std::transform(aqueous_solution->components.begin(),
+                   aqueous_solution->components.end(),
+                   std::back_inserter(int_pt_process_solutions),
+                   [](auto const& c) { return c.amount.get(); });
+
+    int_pt_process_solutions.push_back(aqueous_solution->pH.get());
+
+    return int_pt_process_solutions;
 }
 
 void PhreeqcIO::doWaterChemistryCalculation(

ChemistryLib/PhreeqcIO.h

@@ -63,6 +63,8 @@ public:
 
     void readOutputsFromFile();
 
+    std::vector<GlobalVector*> getIntPtProcessSolutions() const override;
+
     friend std::ostream& operator<<(std::ostream& os,
                                     PhreeqcIO const& phreeqc_io);
 

ChemistryLib/PhreeqcKernel.h

@@ -53,6 +53,11 @@ public:
 
     void execute(std::vector<GlobalVector*>& process_solutions);
 
+    std::vector<GlobalVector*> getIntPtProcessSolutions() const override
+    {
+        return {};
+    }
+
     void updateNodalProcessSolutions(
         std::vector<GlobalVector*> const& process_solutions,
         std::size_t const node_id);

ProcessLib/TimeLoop.cpp

@@ -455,11 +455,8 @@ void TimeLoop::initialize()
         time_phreeqc.start();
 
         auto& pcs = _per_process_data[0]->process;
-        auto const interpolated_process_solutions =
-            pcs.interpolateNodalValuesToIntegrationPoints(_process_solutions);
-
         _chemical_solver_interface->executeInitialCalculation(
-            interpolated_process_solutions);
+            pcs.interpolateNodalValuesToIntegrationPoints(_process_solutions));
 
         INFO("[time] Phreeqc took {:g} s.", time_phreeqc.elapsed());
     }
@@ -823,11 +820,9 @@ TimeLoop::solveCoupledEquationSystemsByStaggeredScheme(
         time_phreeqc.start();
 
         auto& pcs = _per_process_data[0]->process;
-        auto const interpolated_process_solutions =
-            pcs.interpolateNodalValuesToIntegrationPoints(_process_solutions);
-
         _chemical_solver_interface->doWaterChemistryCalculation(
-            interpolated_process_solutions, dt);
+            pcs.interpolateNodalValuesToIntegrationPoints(_process_solutions),
+            dt);
 
         INFO("[time] Phreeqc took {:g} s.", time_phreeqc.elapsed());
     }