SmartEquilibriumSolver.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright (C) 2014-2018 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>
 
// Reaktoro includes
#include <Reaktoro/Math/Matrix.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalProperties;
class ChemicalState;
class ChemicalSystem;
class Partition;
struct EquilibriumOptions;
class EquilibriumProblem;
struct EquilibriumResult;
 
class SmartEquilibriumSolver
{
public:
    SmartEquilibriumSolver();
 
    explicit SmartEquilibriumSolver(const ChemicalSystem& system);
 
    SmartEquilibriumSolver(const SmartEquilibriumSolver& other);
 
    auto operator=(SmartEquilibriumSolver other) -> SmartEquilibriumSolver&;
 
    virtual ~SmartEquilibriumSolver();
 
    auto setOptions(const EquilibriumOptions& options) -> void;
 
    auto setPartition(const Partition& partition) -> void;
 
    auto learn(ChemicalState& state, double T, double P, VectorConstRef be) -> EquilibriumResult;
 
    auto learn(ChemicalState& state, const EquilibriumProblem& problem) -> EquilibriumResult;
 
    auto estimate(ChemicalState& state, double T, double P, VectorConstRef be) -> EquilibriumResult;
 
    auto estimate(ChemicalState& state, const EquilibriumProblem& problem) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, double T, double P, VectorConstRef be) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, const EquilibriumProblem& problem) -> EquilibriumResult;
 
    auto properties() const -> const ChemicalProperties&;
 
private:
    struct Impl;
 
    std::unique_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro