ChemicalSystem.h

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// SPDX-FileCopyrightText: Copyright (c) OpenGeoSys Community (opengeosys.org)
// SPDX-License-Identifier: BSD-3-Clause
 
#pragma once
 
#include <memory>
#include <variant>
#include <vector>
 
#include "AqueousSolution.h"
#include "EquilibriumReactant.h"
#include "Exchange.h"
#include "KineticReactant.h"
#include "Surface.h"

namespace ChemistryLib
{
namespace PhreeqcIOData
{
struct ChemicalSystem
{
    ChemicalSystem(std::unique_ptr<AqueousSolution>&& aqueous_solution_,
                   std::vector<KineticReactant>&& kinetic_reactants_,
                   std::vector<EquilibriumReactant>&& equilibrium_reactants_,
                   std::vector<ExchangeSite>&& exchangers_,
                   std::vector<std::variant<DensityBasedSurfaceSite,
                                            MoleBasedSurfaceSite>>&& surface_)
        : aqueous_solution(std::move(aqueous_solution_)),
          kinetic_reactants(std::move(kinetic_reactants_)),
          equilibrium_reactants(std::move(equilibrium_reactants_)),
          exchangers(std::move(exchangers_)),
          surface(std::move(surface_))
    {
    }
 
    void initialize(std::size_t const num_chemical_systems);
 
    std::unique_ptr<AqueousSolution> aqueous_solution;
    std::vector<KineticReactant> kinetic_reactants;
    std::vector<EquilibriumReactant> equilibrium_reactants;
    std::vector<ExchangeSite> exchangers;
    std::vector<std::variant<DensityBasedSurfaceSite, MoleBasedSurfaceSite>>
        surface;
};
}  // namespace PhreeqcIOData
}  // namespace ChemistryLib