ReactionSystem.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 <vector>
 
// Reaktoro includes
#include <Reaktoro/Common/ScalarTypes.hpp>
#include <Reaktoro/Core/Reaction.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalSystem;
class ChemicalProperties;
class Reaction;
 
class ReactionSystem
{
public:
    ReactionSystem();
 
    ReactionSystem(const ChemicalSystem& system, const std::vector<Reaction>& reactions);
 
    virtual ~ReactionSystem();
 
    auto numReactions() const -> unsigned;
 
    auto indexReaction(std::string name) const -> Index;
 
    auto indexReactionWithError(std::string name) const -> Index;
 
    auto reactions() const -> const std::vector<Reaction>&;
 
    auto reaction(Index index) const -> const Reaction&;
 
    auto reaction(std::string name) const -> const Reaction&;
 
    auto stoichiometricMatrix() const -> MatrixConstRef;
 
    auto system() const -> const ChemicalSystem&;
 
    auto lnEquilibriumConstants(const ChemicalProperties& properties) const -> ThermoVector;
 
    auto lnReactionQuotients(const ChemicalProperties& properties) const -> ChemicalVector;
 
    auto rates(const ChemicalProperties& properties) const -> ChemicalVector;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
auto operator<<(std::ostream& out, const ReactionSystem& reactions) -> std::ostream&;
 
 
} // namespace Reaktoro