From 2dc7449b627ceff2dccd67ba48435fbfb58bbd62 Mon Sep 17 00:00:00 2001
From: renchao_lu <renchao.lu@gmail.com>
Date: Wed, 17 Jun 2020 17:30:11 +0200
Subject: [PATCH] [CL] Get int_pt_process_solutions from chemical solver
interface.
---
ChemistryLib/ChemicalSolverInterface.h | 2 ++
ChemistryLib/PhreeqcIO.cpp | 17 +++++++++++++++--
ChemistryLib/PhreeqcIO.h | 2 ++
ChemistryLib/PhreeqcKernel.h | 5 +++++
ProcessLib/TimeLoop.cpp | 11 +++--------
5 files changed, 27 insertions(+), 10 deletions(-)
diff --git a/ChemistryLib/ChemicalSolverInterface.h b/ChemistryLib/ChemicalSolverInterface.h
index 729ff2b1500..e821496003a 100644
--- a/ChemistryLib/ChemicalSolverInterface.h
+++ b/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 {};
diff --git a/ChemistryLib/PhreeqcIO.cpp b/ChemistryLib/PhreeqcIO.cpp
index fdda6e0de58..b9f08563af3 100644
--- a/ChemistryLib/PhreeqcIO.cpp
+++ b/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(
diff --git a/ChemistryLib/PhreeqcIO.h b/ChemistryLib/PhreeqcIO.h
index e2625497a85..38a1bfa79e8 100644
--- a/ChemistryLib/PhreeqcIO.h
+++ b/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);
diff --git a/ChemistryLib/PhreeqcKernel.h b/ChemistryLib/PhreeqcKernel.h
index 85004f3c32d..565725cd9fc 100644
--- a/ChemistryLib/PhreeqcKernel.h
+++ b/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);
diff --git a/ProcessLib/TimeLoop.cpp b/ProcessLib/TimeLoop.cpp
index af09a73f344..41abad0cdfe 100644
--- a/ProcessLib/TimeLoop.cpp
+++ b/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());
}
--
GitLab