EquilibriumReactions.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
 
// // C++ includes
// #include <memory>
// #include <string>
// #include <vector>
 
// // Reaktoro includes
// #include <Reaktoro/Common/Index.hpp>
// #include <Reaktoro/Common/Matrix.hpp>
// #include <Reaktoro/Math/LU.hpp>
 
// namespace Reaktoro {
 
// // Forward declarations
// class ChemicalSystem;
// class Partition;
// class ReactionEquation;
 
// /// A class that generates a system of equilibrium reactions written in terms of master and secondary species.
// class EquilibriumReactions
// {
// public:
//     /// Construct an EquilibriumReactions instance.
//     EquilibriumReactions(const ChemicalSystem& system);
 
//     /// Construct an EquilibriumReactions instance
//     EquilibriumReactions(const ChemicalSystem& system, const Partition& partition);
 
//     /// Construct a copy of an EquilibriumReactions instance
//     EquilibriumReactions(const EquilibriumReactions& other);
 
//     /// Destroy this EquilibriumReactions instance.
//     virtual ~EquilibriumReactions();
 
//     /// Assign other EquilibriumReactions instance to this.
//     auto operator=(EquilibriumReactions other) -> EquilibriumReactions&;
 
//     /// Return the chemical system for which the equilibrium reactions were defined.
//     auto system() const -> const ChemicalSystem&;
 
//     /// Return the partition of the chemical system for which the equilibrium reactions were defined.
//     auto partition() const -> const Partition&;
 
//     /// Set the master species manually.
//     /// @param ispecies The global indices of the master species.
//     auto setMasterSpecies(Indices ispecies) -> void;
 
//     /// Set the master species manually.
//     /// @param species The names of the master species.
//     auto setMasterSpecies(std::vector<std::string> species) -> void;
 
//     /// Return the indices of the master species.
//     /// The master species are those that serve as building blocks for the secondary species.
//     auto indicesMasterSpecies() const -> Indices;
 
//     /// Return the indices of the secondary species.
//     /// The secondary species are those that are constructed from master species.
//     auto indicesSecondarySpecies() const -> Indices;
 
//     /// Return the equations of the equilibrium reactions.
//     auto equations() const -> std::vector<ReactionEquation>;
 
//     /// Return the stoichiometric matrix of the reactions.
//     auto stoichiometricMatrix() const -> MatrixXd;
 
//     /// Return the LU decomposition of the formula matrix `A`.
//     auto lu() const -> const LU&;
 
// private:
//     struct Impl;
 
//     std::unique_ptr<Impl> pimpl;
// };
 
// } // namespace Reaktoro