From fbbf775d584f6585c601ed682b5e0614c523049c Mon Sep 17 00:00:00 2001
From: renchao_lu <renchao.lu@gmail.com>
Date: Tue, 4 Jun 2019 19:13:30 +0200
Subject: [PATCH] [PL] Perform chemical calculation.
---
ChemistryLib/PhreeqcIO.cpp | 17 +++++++++++++++++
ChemistryLib/PhreeqcIO.h | 3 +++
ProcessLib/TimeLoop.cpp | 10 ++++++++++
3 files changed, 30 insertions(+)
diff --git a/ChemistryLib/PhreeqcIO.cpp b/ChemistryLib/PhreeqcIO.cpp
index 9936ce309ef..6a3580b6de1 100644
--- a/ChemistryLib/PhreeqcIO.cpp
+++ b/ChemistryLib/PhreeqcIO.cpp
@@ -19,6 +19,23 @@
namespace ChemistryLib
{
+void PhreeqcIO::doWaterChemistryCalculation(
+ std::vector<GlobalVector*>& process_solutions, double const dt)
+{
+ setAqueousSolutionsOrUpdateProcessSolutions(
+ process_solutions, Status::SettingAqueousSolutions);
+ setTimeStep(dt);
+
+ writeInputsToFile();
+
+ execute();
+
+ readOutputsFromFile();
+
+ setAqueousSolutionsOrUpdateProcessSolutions(
+ process_solutions, Status::UpdatingProcessSolutions);
+}
+
void PhreeqcIO::setAqueousSolutionsOrUpdateProcessSolutions(
std::vector<GlobalVector*> const& process_solutions, Status const status)
{
diff --git a/ChemistryLib/PhreeqcIO.h b/ChemistryLib/PhreeqcIO.h
index 230a0ba16b2..10e431d4bac 100644
--- a/ChemistryLib/PhreeqcIO.h
+++ b/ChemistryLib/PhreeqcIO.h
@@ -49,6 +49,9 @@ public:
{
}
+ void doWaterChemistryCalculation(
+ std::vector<GlobalVector*>& process_solutions, double const dt);
+
void setAqueousSolutionsOrUpdateProcessSolutions(
std::vector<GlobalVector*> const& process_solutions,
Status const status);
diff --git a/ProcessLib/TimeLoop.cpp b/ProcessLib/TimeLoop.cpp
index efd338064c4..ba4850a7fc0 100644
--- a/ProcessLib/TimeLoop.cpp
+++ b/ProcessLib/TimeLoop.cpp
@@ -725,6 +725,16 @@ TimeLoop::solveCoupledEquationSystemsByStaggeredScheme(
timestep_id, t);
}
+ if (_chemical_system != nullptr)
+ {
+ // Sequential non-iterative approach applied here to perform water
+ // chemistry calculation followed by resolving component transport
+ // process.
+ // TODO: move into a global loop to consider both mass balance over
+ // space and localized chemical equilibrium between solutes.
+ _chemical_system->doWaterChemistryCalculation(_process_solutions, dt);
+ }
+
int process_id = 0;
for (auto& process_data : _per_process_data)
{
--
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