EquilibriumSolver.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 EquilibriumSensitivity;
class EquilibriumSpecs;
struct EquilibriumOptions;
struct EquilibriumResult;
 
class EquilibriumSolver
{
public:
    explicit EquilibriumSolver(ChemicalSystem const& system);
 
    explicit EquilibriumSolver(EquilibriumSpecs const& specs);
 
    EquilibriumSolver(EquilibriumSolver const& other);
 
    ~EquilibriumSolver();
 
    auto operator=(EquilibriumSolver other) -> EquilibriumSolver&;
 
    //=================================================================================================================
    //
    // CHEMICAL EQUILIBRIUM METHODS
    //
    //=================================================================================================================
 
    auto solve(ChemicalState& state) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumRestrictions const& restrictions) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumConditions const& conditions) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumConditions const& conditions, EquilibriumRestrictions const& restrictions) -> EquilibriumResult;
 
    //=================================================================================================================
    //
    // CHEMICAL EQUILIBRIUM METHODS WITH SENSITIVITY CALCULATION
    //
    //=================================================================================================================
 
    auto solve(ChemicalState& state, EquilibriumSensitivity& sensitivity) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumSensitivity& sensitivity, EquilibriumRestrictions const& restrictions) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumSensitivity& sensitivity, EquilibriumConditions const& conditions) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, EquilibriumSensitivity& sensitivity, EquilibriumConditions const& conditions, EquilibriumRestrictions const& restrictions) -> EquilibriumResult;
 
    //=================================================================================================================
    //
    // MISCELLANEOUS METHODS
    //
    //=================================================================================================================
 
    auto setOptions(EquilibriumOptions const& options) -> void;
 
private:
    struct Impl;
 
    Ptr<Impl> pimpl;
};
 
} // namespace Reaktoro