Reaction.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 <functional>
#include <memory>
#include <string>
#include <vector>
 
// Reaktoro includes
#include <Reaktoro/Common/Index.hpp>
#include <Reaktoro/Math/Matrix.hpp>
#include <Reaktoro/Common/ReactionEquation.hpp>
#include <Reaktoro/Common/ScalarTypes.hpp>
#include <Reaktoro/Core/Species.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalSystem;
class ChemicalProperties;
 
using ReactionRateFunction = std::function<ChemicalScalar(const ChemicalProperties&)>;
 
using ReactionRateVectorFunction = std::function<ChemicalVector(const ChemicalProperties&)>;
 
class Reaction
{
public:
    Reaction();
 
    Reaction(const ReactionEquation& equation, const ChemicalSystem& system);
 
    Reaction(const Reaction& other);
 
    virtual ~Reaction();
 
    auto operator=(Reaction other) -> Reaction&;
 
    auto setName(std::string name) -> void;
 
    auto setEquilibriumConstant(const ThermoScalarFunction& lnk) -> void;
 
    auto setRate(const ReactionRateFunction& function) -> void;
 
    auto name() const -> std::string;
 
    auto equilibriumConstant() const -> const ThermoScalarFunction&;
 
    auto rate() const -> const ReactionRateFunction&;
 
    auto equation() const -> const ReactionEquation&;
 
    auto system() const -> const ChemicalSystem&;
 
    auto species() const -> const std::vector<Species>&;
 
    auto indices() const -> const Indices&;
 
    auto stoichiometries() const -> VectorConstRef;
 
    auto stoichiometry(std::string species) const -> double;
 
    auto lnEquilibriumConstant(const ChemicalProperties& properties) const -> ThermoScalar;
 
    auto lnReactionQuotient(const ChemicalProperties& properties) const -> ChemicalScalar;
 
    auto lnEquilibriumIndex(const ChemicalProperties& properties) const -> ChemicalScalar;
 
    auto rate(const ChemicalProperties& properties) const -> ChemicalScalar;
 
private:
    struct Impl;
 
    std::unique_ptr<Impl> pimpl;
};
 
auto operator<(const Reaction& lhs, const Reaction& rhs) -> bool;
 
auto operator==(const Reaction& lhs, const Reaction& rhs) -> bool;
 
} // namespace Reaktoro