PhreeqcIOData/CreateEquilibriumReactants.cpp

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// SPDX-FileCopyrightText: Copyright (c) OpenGeoSys Community (opengeosys.org)
// SPDX-License-Identifier: BSD-3-Clause
 
#include "CreateEquilibriumReactants.h"
 
#include <optional>
 
#include "BaseLib/ConfigTree.h"
#include "EquilibriumReactant.h"
#include "MeshLib/Mesh.h"
#include "MeshLib/Utils/getOrCreateMeshProperty.h"
 
namespace ChemistryLib
{
namespace PhreeqcIOData
{
std::vector<EquilibriumReactant> createEquilibriumReactants(
    std::optional<BaseLib::ConfigTree> const& config, MeshLib::Mesh& mesh)
{
    if (!config)
    {
        return {};
    }
 
    std::vector<EquilibriumReactant> equilibrium_reactants;
    for (
        auto const& equilibrium_reactant_config :
        config->getConfigSubtreeList("phase_component"))
    {
        auto name =
            equilibrium_reactant_config.getConfigParameter<std::string>("name");
 
        double const saturation_index =
            equilibrium_reactant_config.getConfigParameter<double>(
                "saturation_index");
 
        auto reaction_irreversibility =
            equilibrium_reactant_config.getConfigParameter<std::string>(
                "reaction_irreversibility", "");
 
        if (!reaction_irreversibility.empty() &&
            (reaction_irreversibility != "dissolve_only" &&
             reaction_irreversibility != "precipitate_only"))
        {
            OGS_FATAL(
                "{:s}: reaction direction only allows `dissolve_only` or "
                "`precipitate_only`",
                name);
        }
 
        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));
    }
 
    return equilibrium_reactants;
}
}  // namespace PhreeqcIOData
}  // namespace ChemistryLib