EquilibriumPath.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>
#include <string>
#include <vector>
 
// Reaktoro includes
#include <Reaktoro/Equilibrium/EquilibriumOptions.hpp>
#include <Reaktoro/Equilibrium/EquilibriumResult.hpp>
#include <Reaktoro/Math/ODE.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalOutput;
class ChemicalPlot;
class ChemicalSystem;
class ChemicalState;
class Partition;
 
struct EquilibriumPathOptions
{
    EquilibriumOptions equilibrium;
 
    ODEOptions ode;
 
    double maxstep = 0.1;
};
 
struct EquilibriumPathResult
{
    EquilibriumResult equilibrium;
};
 
class EquilibriumPath
{
public:
    explicit EquilibriumPath(const ChemicalSystem& system);
 
    EquilibriumPath(const EquilibriumPath& other);
 
    virtual ~EquilibriumPath();
 
    auto operator=(EquilibriumPath other) -> EquilibriumPath&;
 
    auto setOptions(const EquilibriumPathOptions& options) -> void;
 
    auto setPartition(const Partition& partition) -> void;
 
    auto solve(const ChemicalState& state_i, const ChemicalState& state_f) -> EquilibriumPathResult;
 
    auto output() -> ChemicalOutput;
 
    auto plot() -> ChemicalPlot;
 
    auto plots(unsigned num) -> std::vector<ChemicalPlot>;
 
    auto system() const -> const ChemicalSystem&;
 
    auto partition() const -> const Partition&;
 
private:
    struct Impl;
 
    std::unique_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro