PhreeqcIOData/AqueousSolution.h

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// SPDX-FileCopyrightText: Copyright (c) OpenGeoSys Community (opengeosys.org)
// SPDX-License-Identifier: BSD-3-Clause

#pragma once
 
#include <iosfwd>
#include <memory>
#include <string>
#include <vector>
 
#include "ClampingStats.h"
#include "Output.h"
 
namespace MeshLib
{
template <typename PROP_VAL_TYPE>
class PropertyVector;
}
 
namespace ChemistryLib
{
enum class ChargeBalance;
 
namespace PhreeqcIOData
{
struct Component
{
    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::vector<double> amount;
    static const ItemType item_type = ItemType::Component;
};
 
struct AqueousSolution
{
    AqueousSolution(bool const fixing_pe_, double temperature_,
                    double pressure_, MeshLib::PropertyVector<double>* pe_,
                    double const pe0_, std::vector<Component>&& components_,
                    ChargeBalance charge_balance_)
        : fixing_pe(fixing_pe_),
          temperature(temperature_),
          pressure(pressure_),
          pe(pe_),
          pe0(pe0_),
          components(std::move(components_)),
          charge_balance(charge_balance_)
    {
    }
 
    void print(std::ostream& os, std::size_t const chemical_system_id) const;

    bool const fixing_pe;
    double const temperature;
    double const pressure;
    std::vector<double> H_plus_activity;
    MeshLib::PropertyVector<double>* pe;
    double const pe0;
    std::vector<Component> components;
    ChargeBalance const charge_balance;
};

ClampingStats setAqueousSolution(std::vector<double> const& concentrations,
                                 std::size_t chemical_system_id,
                                 AqueousSolution& aqueous_solution,
                                 double warning_threshold);
}  // namespace PhreeqcIOData
}  // namespace ChemistryLib