Reaction.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright © 2014-2024 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
 
// Reaktoro includes
#include <Reaktoro/Common/Types.hpp>
#include <Reaktoro/Core/ReactionEquation.hpp>
#include <Reaktoro/Core/ReactionThermoProps.hpp>
#include <Reaktoro/Core/ReactionRateModel.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalProps;
 
// TODO: Introduce method Reactions::withSpeciesIndices to avoid recomputation
// of indices of the species in the reaction when computing properties such as
// equilibrium index, delta chemical potentials, etc.
 
class Reaction
{
public:
    Reaction();
 
    auto clone() const -> Reaction;
 
    auto withName(String name) const -> Reaction;
 
    auto withEquation(ReactionEquation const& equation) const -> Reaction;
 
    auto withRateModel(ReactionRateModel const& model) const -> Reaction;
 
    auto name() const -> String;
 
    auto equation() const -> ReactionEquation const&;
 
    auto rateModel() const -> ReactionRateModel const&;
 
    auto props(real T, real P) const -> ReactionThermoProps;
 
    auto props(real T, Chars unitT, real P, Chars unitP) const -> ReactionThermoProps;
 
    auto rate(ChemicalProps const& props) const -> real;
 
private:
    struct Impl;
 
    SharedPtr<Impl> pimpl;
};
 
auto operator<(Reaction const& lhs, Reaction const& rhs) -> bool;
 
auto operator==(Reaction const& lhs, Reaction const& rhs) -> bool;
 
} // namespace Reaktoro