From 2f22c9cdaadfccdd72a787d8691091e81343a994 Mon Sep 17 00:00:00 2001
From: renchao_lu <renchao.lu@gmail.com>
Date: Mon, 12 Apr 2021 18:53:24 +0200
Subject: [PATCH] [CL] Add members into EquilibriumReactant.
---
ChemistryLib/PhreeqcIOData/ChemicalSystem.cpp | 2 ++
.../PhreeqcIOData/CreateEquilibriumReactants.cpp | 11 +++++++++++
ChemistryLib/PhreeqcIOData/EquilibriumReactant.h | 6 ++++++
3 files changed, 19 insertions(+)
diff --git a/ChemistryLib/PhreeqcIOData/ChemicalSystem.cpp b/ChemistryLib/PhreeqcIOData/ChemicalSystem.cpp
index 61811f0148e..67367d585a9 100644
--- a/ChemistryLib/PhreeqcIOData/ChemicalSystem.cpp
+++ b/ChemistryLib/PhreeqcIOData/ChemicalSystem.cpp
@@ -47,7 +47,9 @@ void ChemicalSystem::initialize(std::size_t const num_chemical_systems)
for (auto& equilibrium_reactant : equilibrium_reactants)
{
equilibrium_reactant.molality->resize(num_chemical_systems);
+ equilibrium_reactant.molality_prev->resize(num_chemical_systems);
equilibrium_reactant.volume_fraction->resize(num_chemical_systems);
+ equilibrium_reactant.volume_fraction_prev->resize(num_chemical_systems);
}
}
} // namespace PhreeqcIOData
diff --git a/ChemistryLib/PhreeqcIOData/CreateEquilibriumReactants.cpp b/ChemistryLib/PhreeqcIOData/CreateEquilibriumReactants.cpp
index 48bdd42967e..1ba9dedbf90 100644
--- a/ChemistryLib/PhreeqcIOData/CreateEquilibriumReactants.cpp
+++ b/ChemistryLib/PhreeqcIOData/CreateEquilibriumReactants.cpp
@@ -61,16 +61,27 @@ std::vector<EquilibriumReactant> createEquilibriumReactants(
auto molality = MeshLib::getOrCreateMeshProperty<double>(
mesh, name, MeshLib::MeshItemType::IntegrationPoint, 1);
+ auto molality_prev = MeshLib::getOrCreateMeshProperty<double>(
+ mesh, name + "_prev", MeshLib::MeshItemType::IntegrationPoint, 1);
+
auto volume_fraction = MeshLib::getOrCreateMeshProperty<double>(
mesh, "phi_" + name, MeshLib::MeshItemType::IntegrationPoint, 1);
+ auto volume_fraction_prev = MeshLib::getOrCreateMeshProperty<double>(
+ mesh,
+ "phi_" + name + "_prev",
+ MeshLib::MeshItemType::IntegrationPoint,
+ 1);
+
auto mesh_prop_molality = MeshLib::getOrCreateMeshProperty<double>(
mesh, name + "_avg", MeshLib::MeshItemType::Cell, 1);
mesh_prop_molality->resize(mesh.getNumberOfElements());
equilibrium_reactants.emplace_back(std::move(name),
molality,
+ molality_prev,
volume_fraction,
+ volume_fraction_prev,
mesh_prop_molality,
saturation_index,
std::move(reaction_irreversibility));
diff --git a/ChemistryLib/PhreeqcIOData/EquilibriumReactant.h b/ChemistryLib/PhreeqcIOData/EquilibriumReactant.h
index 99758a1ba21..8fdc172508c 100644
--- a/ChemistryLib/PhreeqcIOData/EquilibriumReactant.h
+++ b/ChemistryLib/PhreeqcIOData/EquilibriumReactant.h
@@ -30,13 +30,17 @@ struct EquilibriumReactant
{
EquilibriumReactant(std::string name_,
MeshLib::PropertyVector<double>* molality_,
+ MeshLib::PropertyVector<double>* molality_prev_,
MeshLib::PropertyVector<double>* volume_fraction_,
+ MeshLib::PropertyVector<double>* volume_fraction_prev_,
MeshLib::PropertyVector<double>* mesh_prop_molality_,
double saturation_index_,
std::string reaction_irreversibility_)
: name(std::move(name_)),
molality(molality_),
+ molality_prev(molality_prev_),
volume_fraction(volume_fraction_),
+ volume_fraction_prev(volume_fraction_prev_),
mesh_prop_molality(mesh_prop_molality_),
saturation_index(saturation_index_),
reaction_irreversibility(std::move(reaction_irreversibility_))
@@ -47,7 +51,9 @@ struct EquilibriumReactant
std::string const name;
MeshLib::PropertyVector<double>* molality;
+ MeshLib::PropertyVector<double>* molality_prev;
MeshLib::PropertyVector<double>* volume_fraction;
+ MeshLib::PropertyVector<double>* volume_fraction_prev;
MeshLib::PropertyVector<double>* mesh_prop_molality;
double const saturation_index;
std::string const reaction_irreversibility;
--
GitLab