ThermoProperties.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
 
// Reaktoro includes
#include <Reaktoro/Common/ThermoScalar.hpp>
#include <Reaktoro/Common/ThermoVector.hpp>
#include <Reaktoro/Core/ChemicalSystem.hpp>
#include <Reaktoro/Thermodynamics/Models/ThermoModel.hpp>
 
namespace Reaktoro {
 
class ThermoProperties
{
public:
    ThermoProperties();
 
    ThermoProperties(const ChemicalSystem& system);
 
    auto update(double T, double P) -> void;
 
    auto temperature() const -> Temperature;
 
    auto pressure() const -> Pressure;
 
    auto standardPartialMolarGibbsEnergies() const -> ThermoVector;
 
    auto standardPartialMolarEnthalpies() const -> ThermoVector;
 
    auto standardPartialMolarVolumes() const -> ThermoVector;
 
    auto standardPartialMolarEntropies() const -> ThermoVector;
 
    auto standardPartialMolarInternalEnergies() const -> ThermoVector;
 
    auto standardPartialMolarHelmholtzEnergies() const -> ThermoVector;
 
    auto standardPartialMolarHeatCapacitiesConstP() const -> ThermoVector;
 
    auto standardPartialMolarHeatCapacitiesConstV() const -> ThermoVector;
 
private:
    ChemicalSystem system;
 
    Index num_species = 0;
 
    Index num_phases = 0;
 
    ThermoModelResult tres;
 
    Temperature T;
 
    Pressure P;
};
 
} // namespace Reaktoro