MineralReaction.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright (C) 2014-2018 Allan Leal
//
// This library is free software; you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public
// License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
//
// This library is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
// Lesser General Public License for more details.
//
// You should have received a copy of the GNU Lesser General Public License
// along with this library. If not, see <http://www.gnu.org/licenses/>.
 
#pragma once
 
// C++ includes
#include <string>
#include <vector>
#include <memory>
 
// Reaktoro includes
#include <Reaktoro/Common/ScalarTypes.hpp>
#include <Reaktoro/Thermodynamics/Reactions/MineralCatalyst.hpp>
#include <Reaktoro/Thermodynamics/Reactions/MineralMechanism.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalSystem;
class Reaction;
class ReactionEquation;
 
class MineralReaction
{
public:
    MineralReaction();
 
    MineralReaction(std::string mineral);
 
    auto setMineral(std::string mineral) -> MineralReaction&;
 
    auto setEquation(const ReactionEquation& equation) -> MineralReaction&;
 
    auto setEquation(std::string equation) -> MineralReaction&;
 
    auto setEquilibriumConstant(const ThermoScalarFunction& lnk) -> MineralReaction&;
 
    auto setSpecificSurfaceArea(double value, std::string unit) -> MineralReaction&;
 
    auto setSurfaceArea(double value, std::string unit) -> MineralReaction&;
 
    auto addMechanism(std::string mechanism) -> MineralReaction&;
 
    auto addMechanism(const MineralMechanism& mechanism) -> MineralReaction&;
 
    auto setMechanisms(const std::vector<MineralMechanism>& mechanisms) -> MineralReaction&;
 
    auto mineral() const -> std::string;
 
    auto equation() const -> const ReactionEquation&;
 
    auto equilibriumConstant() const -> const ThermoScalarFunction&;
 
    auto specificSurfaceArea() const -> double;
 
    auto volumetricSurfaceArea() const -> double;
 
    auto surfaceArea() const -> double;
 
    auto mechanisms() const -> const std::vector<MineralMechanism>&;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
auto createReaction(const MineralReaction& reaction, const ChemicalSystem& system) -> Reaction;
 
} // namespace Reaktoro