PhreeqcIOData/CreateKineticReactant.cpp

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// SPDX-FileCopyrightText: Copyright (c) OpenGeoSys Community (opengeosys.org)
// SPDX-License-Identifier: BSD-3-Clause
 
#include "CreateKineticReactant.h"
 
#include <optional>
 
#include "BaseLib/ConfigTree.h"
#include "KineticReactant.h"
#include "MeshLib/Mesh.h"
#include "MeshLib/Utils/getOrCreateMeshProperty.h"
 
namespace ChemistryLib
{
namespace PhreeqcIOData
{
std::vector<KineticReactant> createKineticReactants(
    std::optional<BaseLib::ConfigTree> const& config, MeshLib::Mesh& mesh)
{
    if (!config)
    {
        return {};
    }
 
    std::vector<KineticReactant> kinetic_reactants;
    for (
        auto const& reactant_config :
        config->getConfigSubtreeList("kinetic_reactant"))
    {
        auto name = reactant_config.getConfigParameter<std::string>("name");
 
        auto chemical_formula =
            reactant_config.getConfigParameter<std::string>("chemical_formula",
                                                            "");
 
        auto parameters =
            reactant_config.getConfigParameter<std::vector<double>>(
                "parameters", {});
 
        bool const fix_amount =
            reactant_config.getConfigParameter<bool>("fix_amount", false);
 
        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);
        assert(mesh_prop_molality->size() == mesh.getNumberOfElements());
 
        kinetic_reactants.emplace_back(std::move(name),
                                       std::move(chemical_formula),
                                       molality,
                                       molality_prev,
                                       volume_fraction,
                                       volume_fraction_prev,
                                       mesh_prop_molality,
                                       std::move(parameters),
                                       fix_amount);
    }
 
    return kinetic_reactants;
}
}  // namespace PhreeqcIOData
}  // namespace ChemistryLib