EquilibriumProblem.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// Copyright © 2014-2022 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/Constants.hpp>
#include <Reaktoro/Equilibrium/EquilibriumConditions.hpp>
#include <Reaktoro/Equilibrium/EquilibriumRestrictions.hpp>
#include <Reaktoro/Equilibrium/EquilibriumSpecs.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalState;
 
class EquilibriumProblem : public EquilibriumConditions, public EquilibriumRestrictions
{
public:
    explicit EquilibriumProblem(const ChemicalSystem& system);
 
    explicit EquilibriumProblem(const EquilibriumSpecs& specs);
 
    auto startWithTemperature(real value) -> void;
 
    auto startWithTemperature(real value, Chars unit) -> void;
 
    auto startWithPressure(real value) -> void;
 
    auto startWithPressure(real value, Chars unit) -> void;
 
    auto startWithSpeciesAmounts(ArrayXrConstRef n) -> void;
 
    auto startWith(String species, real value, Chars unit) -> void;
 
    auto startWith(Index ispecies, real value, Chars unit) -> void;
 
    auto startWithState(const ChemicalState& state) -> void;
 
    auto startWithComponentAmounts(ArrayXrConstRef b) -> void;
 
    auto initialTemperature() const -> real;
 
    auto initialPressure() const -> real;
 
    auto initialSpeciesAmounts() const -> ArrayXrConstRef;
 
    auto initialComponentAmounts() const -> ArrayXr;
 
    using EquilibriumConditions::system;
 
private:
 
    real m_initial_temperature = NaN;
 
    real m_initial_pressure = NaN;
 
    ArrayXr m_initial_species_amounts;
 
    ArrayXr m_initial_component_amounts;
 
};
 
} // namespace Reaktoro