DissociationReactions.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/ChemicalFormula.hpp>
 
namespace Reaktoro {
 
struct DissociationReaction
{
    ChemicalFormula complex;
 
    std::vector<std::pair<double, ChemicalFormula>> ions;
};
 
class DissociationReactions
{
public:
    DissociationReactions(const DissociationReactions&) = delete;
 
    auto operator=(const DissociationReactions&) -> DissociationReactions& = delete;
 
    static auto instance() -> DissociationReactions&;
 
    static auto reactions() -> const Deque<DissociationReaction>&;
 
    static auto reset() -> void;
 
    static auto append(DissociationReaction reaction) -> void;
 
    static auto size() -> std::size_t;
 
    static auto get(const ChemicalFormula& complex) -> std::optional<DissociationReaction>;
 
    static auto coefficient(const ChemicalFormula& complex, const ChemicalFormula& ion) -> double;
 
    auto begin() const;
 
    auto begin();
 
    auto end() const;
 
    auto end();
 
private:
    Deque<DissociationReaction> m_reactions;
 
private:
    DissociationReactions();
 
    ~DissociationReactions();
};
 
} // namespace Reaktoro