KineticsSolver.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/Common/Matrix.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalProps;
class ChemicalState;
class ChemicalSystem;
class EquilibriumConditions;
class EquilibriumRestrictions;
class EquilibriumSpecs;
class KineticsSensitivity;
struct KineticsOptions;
struct KineticsResult;
 
class KineticsSolver
{
public:
    explicit KineticsSolver(ChemicalSystem const& system);
 
    explicit KineticsSolver(EquilibriumSpecs const& specs);
 
    KineticsSolver(KineticsSolver const& other);
 
    ~KineticsSolver();
 
    auto operator=(KineticsSolver other) -> KineticsSolver&;
 
    //=================================================================================================================
    //
    // CHEMICAL KINETICS PRECONDITION METHODS
    //
    //=================================================================================================================
 
    auto precondition(ChemicalState& state) -> KineticsResult;
 
    auto precondition(ChemicalState& state, EquilibriumRestrictions const& restrictions) -> KineticsResult;
 
    auto precondition(ChemicalState& state, EquilibriumConditions const& conditions) -> KineticsResult;
 
    auto precondition(ChemicalState& state, EquilibriumConditions const& conditions, EquilibriumRestrictions const& restrictions) -> KineticsResult;
 
    //=================================================================================================================
    //
    // CHEMICAL KINETICS SOLVE METHODS
    //
    //=================================================================================================================
 
    auto solve(ChemicalState& state, real const& dt) -> KineticsResult;
 
    auto solve(ChemicalState& state, real const& dt, EquilibriumRestrictions const& restrictions) -> KineticsResult;
 
    auto solve(ChemicalState& state, real const& dt, EquilibriumConditions const& conditions) -> KineticsResult;
 
    auto solve(ChemicalState& state, real const& dt, EquilibriumConditions const& conditions, EquilibriumRestrictions const& restrictions) -> KineticsResult;
 
    //=================================================================================================================
    //
    // CHEMICAL KINETICS SOLVE METHODS WITH SENSITIVITY CALCULATION
    //
    //=================================================================================================================
 
    auto solve(ChemicalState& state, KineticsSensitivity& sensitivity, real const& dt) -> KineticsResult;
 
    auto solve(ChemicalState& state, KineticsSensitivity& sensitivity, real const& dt, EquilibriumRestrictions const& restrictions) -> KineticsResult;
 
    auto solve(ChemicalState& state, KineticsSensitivity& sensitivity, real const& dt, EquilibriumConditions const& conditions) -> KineticsResult;
 
    auto solve(ChemicalState& state, KineticsSensitivity& sensitivity, real const& dt, EquilibriumConditions const& conditions, EquilibriumRestrictions const& restrictions) -> KineticsResult;
 
    //=================================================================================================================
    //
    // MISCELLANEOUS METHODS
    //
    //=================================================================================================================
 
    auto setOptions(KineticsOptions const& options) -> void;
 
private:
    struct Impl;
 
    Ptr<Impl> pimpl;
};
 
} // namespace Reaktoro