EquilibriumReactions.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>
 
// Reaktoro includes
#include <Reaktoro/Common/Index.hpp>
#include <Reaktoro/Math/Matrix.hpp>
#include <Reaktoro/Math/LU.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalSystem;
class Partition;
class ReactionEquation;
 
class EquilibriumReactions
{
public:
    EquilibriumReactions(const ChemicalSystem& system);
 
    EquilibriumReactions(const ChemicalSystem& system, const Partition& partition);
 
    EquilibriumReactions(const EquilibriumReactions& other);
 
    virtual ~EquilibriumReactions();
 
    auto operator=(EquilibriumReactions other) -> EquilibriumReactions&;
 
    auto system() const -> const ChemicalSystem&;
 
    auto partition() const -> const Partition&;
 
    auto setMasterSpecies(Indices ispecies) -> void;
 
    auto setMasterSpecies(std::vector<std::string> species) -> void;
 
    auto indicesMasterSpecies() const -> Indices;
 
    auto indicesSecondarySpecies() const -> Indices;
 
    auto equations() const -> std::vector<ReactionEquation>;
 
    auto stoichiometricMatrix() const -> Matrix;
 
    auto lu() const -> const LU&;
 
private:
    struct Impl;
 
    std::unique_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro