ChemicalEditor.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 <memory>
#include <string>
#include <vector>
 
// Forward declarations for ThermoFun
namespace ThermoFun {
 
class Database;
 
} // namespace ThermoFun
 
namespace Reaktoro {
 
// Forward declarations
class AqueousPhase;
class ChemicalSystem;
class Database;
class GaseousPhase;
class LiquidPhase;
class MineralPhase;
class MineralReaction;
class ReactionSystem;
class StringList;
 
class ChemicalEditor
{
public:
    ChemicalEditor();
 
    explicit ChemicalEditor(const Database& database);
 
    explicit ChemicalEditor(const ThermoFun::Database& database);
 
    ChemicalEditor(const ChemicalEditor& other);
 
    virtual ~ChemicalEditor();
 
    auto operator=(const ChemicalEditor& other) -> ChemicalEditor&;
 
    auto setTemperatures(std::vector<double> values, std::string units) -> void;
 
    auto setPressures(std::vector<double> values, std::string units) -> void;
 
    auto initializePhasesWithElements(const StringList& elements) -> void;
 
    auto addPhase(const AqueousPhase& phase) -> AqueousPhase&;
 
    auto addPhase(const GaseousPhase& phase) -> GaseousPhase&;
 
    auto addPhase(const LiquidPhase& phase) -> LiquidPhase&;
 
    auto addPhase(const MineralPhase& phase) -> MineralPhase&;
 
    auto addReaction(const MineralReaction& reaction) -> MineralReaction&;
 
    auto addAqueousPhase(const StringList& species) -> AqueousPhase&;
 
    auto addAqueousPhaseWithElements(const StringList& elements) -> AqueousPhase&;
 
    auto addAqueousPhaseWithElementsOf(const StringList& compounds)->AqueousPhase&;
 
    auto addGaseousPhase(const StringList& species) -> GaseousPhase&;
 
    auto addGaseousPhaseWithElements(const StringList& elements) -> GaseousPhase&;
 
    // These species will then be used to construct the GaseousPhase object.
    auto addGaseousPhaseWithElementsOf(const StringList& compounds) -> GaseousPhase&;
 
    auto addLiquidPhase(const StringList& species) -> LiquidPhase&;
 
    auto addLiquidPhaseWithElements(const StringList& elements) -> LiquidPhase&;
 
    // These species will then be used to construct the LiquidPhase object.
    auto addLiquidPhaseWithElementsOf(const StringList& compounds) -> LiquidPhase&;
 
    auto addMineralPhase(const StringList& species) -> MineralPhase&;
 
    auto addMineralPhaseWithElements(const StringList& elements) -> MineralPhase&;
 
    auto addMineralPhaseWithElementsOf(const StringList& compounds) -> MineralPhase&;
 
    auto addMineralReaction(const MineralReaction& reaction) -> MineralReaction&;
 
    auto addMineralReaction(std::string mineral) -> MineralReaction&;
 
    auto aqueousPhase() const -> const AqueousPhase&;
 
    auto aqueousPhase() -> AqueousPhase&;
 
    auto gaseousPhase() const -> const GaseousPhase&;
 
    auto gaseousPhase() ->GaseousPhase&;
 
    auto liquidPhase() const -> const LiquidPhase&;
 
    auto liquidPhase() ->LiquidPhase&;
 
    auto mineralPhases() const -> const std::vector<MineralPhase>&;
 
    auto mineralPhases() -> std::vector<MineralPhase>&;
 
    auto createChemicalSystem() const -> ChemicalSystem;
 
    auto createReactionSystem() const -> ReactionSystem;
 
    operator ChemicalSystem() const;
 
    operator ReactionSystem() const;
 
private:
    struct Impl;
 
    std::unique_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro