From 19f6c8eb7b746afced1b6f57fcc28cdbd0a2efbc Mon Sep 17 00:00:00 2001
From: renchao_lu <renchao.lu@gmail.com>
Date: Sun, 9 Jun 2019 22:08:00 +0200
Subject: [PATCH] [CL] Chemical formula of a phase.
---
ChemistryLib/PhreeqcIOData/CreateKineticReactant.cpp | 11 +++++++++--
ChemistryLib/PhreeqcIOData/KineticReactant.cpp | 5 +++++
ChemistryLib/PhreeqcIOData/KineticReactant.h | 3 +++
3 files changed, 17 insertions(+), 2 deletions(-)
diff --git a/ChemistryLib/PhreeqcIOData/CreateKineticReactant.cpp b/ChemistryLib/PhreeqcIOData/CreateKineticReactant.cpp
index 2a95c1f2a8e..c740c6c3e8d 100644
--- a/ChemistryLib/PhreeqcIOData/CreateKineticReactant.cpp
+++ b/ChemistryLib/PhreeqcIOData/CreateKineticReactant.cpp
@@ -29,6 +29,11 @@ std::vector<KineticReactant> createKineticReactants(
//! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant__name}
auto name = reactant_config.getConfigParameter<std::string>("name");
+ auto chemical_formula =
+ //! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant__chemical_formula}
+ reactant_config.getConfigParameter<std::string>("chemical_formula",
+ "");
+
double const initial_amount =
//! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant__initial_amount}
reactant_config.getConfigParameter<double>("initial_amount");
@@ -38,8 +43,10 @@ std::vector<KineticReactant> createKineticReactants(
reactant_config.getConfigParameterOptional<std::vector<double>>(
"parameters");
- kinetic_reactants.emplace_back(
- std::move(name), initial_amount, std::move(parameters));
+ kinetic_reactants.emplace_back(std::move(name),
+ std::move(chemical_formula),
+ initial_amount,
+ std::move(parameters));
}
return kinetic_reactants;
diff --git a/ChemistryLib/PhreeqcIOData/KineticReactant.cpp b/ChemistryLib/PhreeqcIOData/KineticReactant.cpp
index 7d014bb98cd..58ca69348eb 100644
--- a/ChemistryLib/PhreeqcIOData/KineticReactant.cpp
+++ b/ChemistryLib/PhreeqcIOData/KineticReactant.cpp
@@ -20,6 +20,11 @@ std::ofstream& operator<<(std::ofstream& out,
{
out << kinetic_reactant.name << "\n";
+ if (!kinetic_reactant.chemical_formula.empty())
+ {
+ out << "-formula " << kinetic_reactant.chemical_formula << "\n";
+ }
+
out << "-m " << kinetic_reactant.amount << "\n";
if (!kinetic_reactant.parameters.empty())
diff --git a/ChemistryLib/PhreeqcIOData/KineticReactant.h b/ChemistryLib/PhreeqcIOData/KineticReactant.h
index 5fd9418d8e7..4cfd0325cd3 100644
--- a/ChemistryLib/PhreeqcIOData/KineticReactant.h
+++ b/ChemistryLib/PhreeqcIOData/KineticReactant.h
@@ -21,10 +21,12 @@ namespace ChemistryLib
struct KineticReactant
{
KineticReactant(std::string name_,
+ std::string&& chemical_formula_,
double amount_,
boost::optional<std::vector<double>>
parameters_)
: name(std::move(name_)),
+ chemical_formula(std::move(chemical_formula_)),
amount(amount_),
parameters(parameters_ ? std::move(*parameters_)
: std::vector<double>{})
@@ -36,6 +38,7 @@ struct KineticReactant
std::vector<KineticReactant> const& kinetic_reactants);
std::string const name;
+ std::string const chemical_formula;
double amount;
std::vector<double> const parameters;
static const ItemType item_type = ItemType::KineticReactant;
--
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