EquilibriumSolver.hpp

// This file is part of Reaktoro (https://reaktoro.org).
//
// Reaktoro 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.
//
// Reaktoro 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;
class EquilibriumProblem;
struct EquilibriumOptions;
struct EquilibriumResult;
struct EquilibriumSensitivity;
 
class EquilibriumSolver
{
public:
    EquilibriumSolver();
 
    explicit EquilibriumSolver(const ChemicalSystem& system);
 
    explicit EquilibriumSolver(const Partition& partition);
 
    EquilibriumSolver(const EquilibriumSolver& other);
 
    virtual ~EquilibriumSolver();
 
    auto operator=(EquilibriumSolver other) -> EquilibriumSolver&;
 
    auto setOptions(const EquilibriumOptions& options) -> void;
 
    auto setPartition(const Partition& partition) -> void;
 
    auto approximate(ChemicalState& state, double T, double P, VectorConstRef be) -> EquilibriumResult;
 
    auto approximate(ChemicalState& state, const EquilibriumProblem& problem) -> EquilibriumResult;
 
    auto approximate(ChemicalState& state) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, double T, double P, VectorConstRef be) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, double T, double P, const double* be) -> EquilibriumResult;
 
    auto solve(ChemicalState& state, const EquilibriumProblem& problem) -> EquilibriumResult;
 
    auto solve(ChemicalState& state) -> EquilibriumResult;
 
    auto properties() const -> const ChemicalProperties&;
 
    auto sensitivity() -> const EquilibriumSensitivity&;
 
    auto dndT() -> VectorConstRef;
 
    auto dndP() -> VectorConstRef;
 
    auto dndb() -> VectorConstRef;
 
private:
    struct Impl;
 
    std::unique_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro