From e1cce486501d9acf859573a857b0fd75c85418ce Mon Sep 17 00:00:00 2001
From: renchao_lu <renchao.lu@gmail.com>
Date: Thu, 4 Jun 2020 11:14:50 +0200
Subject: [PATCH] [CL] Use GlobalVector as data container.
---
ChemistryLib/PhreeqcIOData/AqueousSolution.h | 20 +++++++++++++++----
.../PhreeqcIOData/CreateSolutionComponent.cpp | 4 ++--
.../PhreeqcIOData/CreateSolutionComponent.h | 2 +-
3 files changed, 19 insertions(+), 7 deletions(-)
diff --git a/ChemistryLib/PhreeqcIOData/AqueousSolution.h b/ChemistryLib/PhreeqcIOData/AqueousSolution.h
index 715a58a3d62..43532f62d19 100644
--- a/ChemistryLib/PhreeqcIOData/AqueousSolution.h
+++ b/ChemistryLib/PhreeqcIOData/AqueousSolution.h
@@ -11,9 +11,12 @@
#pragma once
#include <iosfwd>
+#include <memory>
#include <string>
#include <vector>
+#include "MathLib/LinAlg/GlobalMatrixVectorTypes.h"
+#include "MathLib/LinAlg/MatrixVectorTraits.h"
#include "Output.h"
namespace ChemistryLib
@@ -24,10 +27,16 @@ namespace PhreeqcIOData
{
struct Component
{
- explicit Component(std::string name_) : name(std::move(name_)) {}
+ explicit Component(std::string name_,
+ std::size_t const num_chemical_systems_)
+ : name(std::move(name_)),
+ amount(MathLib::MatrixVectorTraits<GlobalVector>::newInstance(
+ num_chemical_systems_))
+ {
+ }
std::string const name;
- double amount = std::numeric_limits<double>::quiet_NaN();
+ std::unique_ptr<GlobalVector> amount;
static const ItemType item_type = ItemType::Component;
};
@@ -37,9 +46,12 @@ struct AqueousSolution
double pressure_,
double pe_,
std::vector<Component>&& components_,
- ChargeBalance charge_balance_)
+ ChargeBalance charge_balance_,
+ std::size_t const num_chemical_systems_)
: temperature(temperature_),
pressure(pressure_),
+ pH(MathLib::MatrixVectorTraits<GlobalVector>::newInstance(
+ num_chemical_systems_)),
pe(pe_),
components(std::move(components_)),
charge_balance(charge_balance_)
@@ -51,8 +63,8 @@ struct AqueousSolution
double temperature;
double pressure;
- double pH = std::numeric_limits<double>::quiet_NaN();
double pe;
+ std::unique_ptr<GlobalVector> pH;
std::vector<Component> components;
ChargeBalance const charge_balance;
};
diff --git a/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.cpp b/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.cpp
index 44c0fce8422..3d9d25577b4 100644
--- a/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.cpp
+++ b/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.cpp
@@ -17,7 +17,7 @@ namespace ChemistryLib
namespace PhreeqcIOData
{
std::vector<Component> createSolutionComponents(
- BaseLib::ConfigTree const& config)
+ BaseLib::ConfigTree const& config, std::size_t const num_chemical_systems)
{
std::vector<Component> components;
//! \ogs_file_param{prj__chemical_system__solution__components}
@@ -27,7 +27,7 @@ std::vector<Component> createSolutionComponents(
//! \ogs_file_param{prj__chemical_system__solution__components__component}
comp_config.getConfigParameterList<std::string>("component"))
{
- components.emplace_back(component_name);
+ components.emplace_back(component_name, num_chemical_systems);
}
return components;
diff --git a/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.h b/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.h
index 417450e9dac..d745e90979c 100644
--- a/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.h
+++ b/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.h
@@ -24,6 +24,6 @@ namespace PhreeqcIOData
struct Component;
std::vector<Component> createSolutionComponents(
- BaseLib::ConfigTree const& config);
+ BaseLib::ConfigTree const& config, std::size_t const num_chemical_systems);
} // namespace PhreeqcIOData
} // namespace ChemistryLib
--
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