CreateInitialAqueousSolution.cpp

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#include "CreateInitialAqueousSolution.h"
 
#include "BaseLib/ConfigTree.h"
#include "BaseLib/Error.h"
#include "ChemistryLib/Common/ChargeBalance.h"
#include "ChemistryLib/Common/CreateChargeBalance.h"
#include "InitialAqueousSolution.h"
 
namespace ChemistryLib
{
namespace PhreeqcKernelData
{
InitialAqueousSolution createInitialAqueousSolution(
    BaseLib::ConfigTree const& config,
    std::vector<std::pair<int, std::string>> const&
        process_id_to_component_name_map)
{
    std::map<std::string, cxxISolutionComp> components;
    auto comp_config = config.getConfigSubtree("components");
    for (
        auto const& component_config :
        comp_config.getConfigSubtreeList("component"))
    {
        auto const component_name = component_config.getValue<std::string>();
        Component component(component_name);
        components.emplace(component_name, component);
    }
 
    for (auto const& component : components)
    {
        auto process_id_to_component_name_pair =
            std::find_if(process_id_to_component_name_map.begin(),
                         process_id_to_component_name_map.end(),
                         [&component](auto const& pair)
                         { return pair.second == component.first; });
 
        if (process_id_to_component_name_pair ==
            process_id_to_component_name_map.end())
        {
            OGS_FATAL(
                "Component {:s} given in <solution>/<components> is not found "
                "in specified coupled processes (see "
                "<process>/<process_variables>/<concentration>).",
                component.first);
        }
    }
 
    if (components.size() + 1 != process_id_to_component_name_map.size())
    {
        OGS_FATAL(
            "The number of components given in <solution>/<components> is not "
            "in line with the number of transport processes - 1 which stands "
            "for the transport process of hydrogen.");
    }
 
    auto const charge_balance = createChargeBalance(config);
    if (charge_balance == ChargeBalance::pH)
    {
        Component component("H(1)");
        component.Set_equation_name("charge");
        components.emplace("H(1)", component);
    }
    if (charge_balance == ChargeBalance::pe)
    {
        OGS_FATAL(
            "Adjusting pe value for charge balance is unsupported yet with the "
            "chemical solver 'PhreeqcKernel'. Please use the chemical solver "
            "'Phreeqc' for this functionality.");
    }
 
    return InitialAqueousSolution(components);
}
}  // namespace PhreeqcKernelData
}  // namespace ChemistryLib