EquilibriumRestrictions.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/ChemicalSystem.hpp>
 
namespace Reaktoro {
 
class EquilibriumRestrictions
{
public:
    explicit EquilibriumRestrictions(ChemicalSystem const& system);
 
    //=================================================================================================
    //
    // METHODS THAT INTRODUCE RESTRICTIONS ON HOW MUCH SPECIES CAN REACT
    //
    //=================================================================================================
 
    auto cannotReact(Index ispecies) -> void;
 
    auto cannotReact(String species) -> void;
 
    auto cannotIncrease(Index ispecies) -> void;
 
    auto cannotIncrease(String species) -> void;
 
    auto cannotIncreaseAbove(Index ispecies, double value, Chars unit="mol") -> void;
 
    auto cannotIncreaseAbove(String species, double value, Chars unit="mol") -> void;
 
    auto cannotDecrease(Index ispecies) -> void;
 
    auto cannotDecrease(String species) -> void;
 
    auto cannotDecreaseBelow(Index ispecies, double value, Chars unit="mol") -> void;
 
    auto cannotDecreaseBelow(String species, double value, Chars unit="mol") -> void;
 
    //=================================================================================================
    //
    // METHODS THAT REMOVE EXISTING REACTIVITY RESTRICTIONS ON SPECIES
    //
    //=================================================================================================
 
    auto canReactFreely(Index ispecies) -> void;
 
    auto canReactFreely(String species) -> void;
 
    auto canIncreaseFreely(Index ispecies) -> void;
 
    auto canIncreaseFreely(String species) -> void;
 
    auto canDecreaseFreely(Index ispecies) -> void;
 
    auto canDecreaseFreely(String species) -> void;
 
    //=================================================================================================
    //
    // MISCELLANEOUS METHODS
    //
    //=================================================================================================
 
    auto system() const -> ChemicalSystem const&;
 
    auto speciesCannotIncrease() const -> Set<Index> const&;
 
    auto speciesCannotDecrease() const -> Set<Index> const&;
 
    auto speciesCannotIncreaseAbove() const -> Map<Index, double> const&;
 
    auto speciesCannotDecreaseBelow() const -> Map<Index, double> const&;
 
private:
    ChemicalSystem msystem;
 
    Set<Index> species_cannot_increase;
 
    Set<Index> species_cannot_decrease;
 
    Map<Index, double> species_cannot_increase_above;
 
    Map<Index, double> species_cannot_decrease_below;
};
 
} // namespace Reaktoro