From 04941a0a0a782cc8c38c0b47c7dc6738f8a17a86 Mon Sep 17 00:00:00 2001
From: Renchao Lu <renchao.lu@ufz.de>
Date: Sun, 20 Sep 2020 14:56:26 +0200
Subject: [PATCH] [CL] Get chemical formula of a component if given
---
ChemistryLib/PhreeqcIOData/AqueousSolution.h | 6 +++++-
.../PhreeqcIOData/CreateSolutionComponent.cpp | 13 +++++++++----
.../components/component/a_chemical_formula.md | 1 +
.../solution/components/component/i_component.md | 1 +
.../solution/components/i_components.md | 2 +-
5 files changed, 17 insertions(+), 6 deletions(-)
create mode 100644 Documentation/ProjectFile/prj/chemical_system/solution/components/component/a_chemical_formula.md
create mode 100644 Documentation/ProjectFile/prj/chemical_system/solution/components/component/i_component.md
diff --git a/ChemistryLib/PhreeqcIOData/AqueousSolution.h b/ChemistryLib/PhreeqcIOData/AqueousSolution.h
index b802479b1c0..0bca4401782 100644
--- a/ChemistryLib/PhreeqcIOData/AqueousSolution.h
+++ b/ChemistryLib/PhreeqcIOData/AqueousSolution.h
@@ -32,9 +32,13 @@ namespace PhreeqcIOData
{
struct Component
{
- explicit Component(std::string name_) : name(std::move(name_)) {}
+ explicit Component(std::string name_, std::string chemical_formula_)
+ : name(std::move(name_)), chemical_formula(std::move(chemical_formula_))
+ {
+ }
std::string const name;
+ std::string const chemical_formula;
std::unique_ptr<GlobalVector> amount;
static const ItemType item_type = ItemType::Component;
};
diff --git a/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.cpp b/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.cpp
index 44c0fce8422..b417c69166b 100644
--- a/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.cpp
+++ b/ChemistryLib/PhreeqcIOData/CreateSolutionComponent.cpp
@@ -21,13 +21,18 @@ std::vector<Component> createSolutionComponents(
{
std::vector<Component> components;
//! \ogs_file_param{prj__chemical_system__solution__components}
- auto comp_config = config.getConfigSubtree("components");
+ auto components_config = config.getConfigSubtree("components");
+
for (
- auto const& component_name :
+ auto const& comp_config :
//! \ogs_file_param{prj__chemical_system__solution__components__component}
- comp_config.getConfigParameterList<std::string>("component"))
+ components_config.getConfigSubtreeList("component"))
{
- components.emplace_back(component_name);
+ auto const component_name = comp_config.getValue<std::string>();
+ auto const chemical_formula =
+ //! \ogs_file_attr{prj__chemical_system__solution__components__component__chemical_formula}
+ comp_config.getConfigAttribute<std::string>("chemical_formula", "");
+ components.emplace_back(component_name, chemical_formula);
}
return components;
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/components/component/a_chemical_formula.md b/Documentation/ProjectFile/prj/chemical_system/solution/components/component/a_chemical_formula.md
new file mode 100644
index 00000000000..f22938a71a3
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/components/component/a_chemical_formula.md
@@ -0,0 +1 @@
+chemical formula alternative to a component when defining water composition.
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/components/component/i_component.md b/Documentation/ProjectFile/prj/chemical_system/solution/components/component/i_component.md
new file mode 100644
index 00000000000..4475bbb6ead
--- /dev/null
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/components/component/i_component.md
@@ -0,0 +1 @@
+define the element in the aqueous solution.
diff --git a/Documentation/ProjectFile/prj/chemical_system/solution/components/i_components.md b/Documentation/ProjectFile/prj/chemical_system/solution/components/i_components.md
index 0064008382b..2399ff634d2 100644
--- a/Documentation/ProjectFile/prj/chemical_system/solution/components/i_components.md
+++ b/Documentation/ProjectFile/prj/chemical_system/solution/components/i_components.md
@@ -1 +1 @@
-define a list of elements in the initial solution.
+define a list of elements in the aqueous solution.
--
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