ChemicalProperties.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/ChemicalScalar.hpp>
#include <Reaktoro/Common/ChemicalVector.hpp>
#include <Reaktoro/Common/ThermoScalar.hpp>
#include <Reaktoro/Common/ThermoVector.hpp>
#include <Reaktoro/Core/ChemicalSystem.hpp>
#include <Reaktoro/Thermodynamics/Models/ChemicalModel.hpp>
#include <Reaktoro/Thermodynamics/Models/ThermoModel.hpp>
 
namespace Reaktoro {
 
class ChemicalProperties
{
public:
    ChemicalProperties();
 
    ChemicalProperties(const ChemicalSystem& system);
 
    auto update(double T, double P) -> void;
 
    auto update(VectorConstRef n) -> void;
 
    auto update(double T, double P, VectorConstRef n) -> void;
 
    auto update(double T, double P, VectorConstRef n, const ThermoModelResult& tres, const ChemicalModelResult& cres) -> void;
 
    auto temperature() const -> Temperature;
 
    auto pressure() const -> Pressure;
 
    auto composition() const -> Composition;
 
    auto thermoModelResult() const -> const ThermoModelResult&;
 
    auto chemicalModelResult() const -> const ChemicalModelResult&;
 
    auto moleFractions() const -> ChemicalVector;
 
    auto lnActivityCoefficients() const -> ChemicalVectorConstRef;
 
    auto lnActivityConstants() const -> ThermoVectorConstRef;
 
    auto lnActivities() const -> ChemicalVectorConstRef;
 
    auto partialMolarVolumes() const -> ChemicalVectorConstRef;
 
    auto chemicalPotentials() const -> ChemicalVector;
 
    auto standardPartialMolarGibbsEnergies() const -> ThermoVectorConstRef;
 
    auto standardPartialMolarEnthalpies() const -> ThermoVectorConstRef;
 
    auto standardPartialMolarVolumes() const -> ThermoVectorConstRef;
 
    auto standardPartialMolarEntropies() const -> ThermoVector;
 
    auto standardPartialMolarInternalEnergies() const -> ThermoVector;
 
    auto standardPartialMolarHelmholtzEnergies() const -> ThermoVector;
 
    auto standardPartialMolarHeatCapacitiesConstP() const -> ThermoVectorConstRef;
 
    auto standardPartialMolarHeatCapacitiesConstV() const -> ThermoVectorConstRef;
 
    auto phaseMolarGibbsEnergies() const -> ChemicalVector;
 
    auto phaseMolarEnthalpies() const -> ChemicalVector;
 
    auto phaseMolarVolumes() const -> ChemicalVector;
 
    auto phaseMolarEntropies() const -> ChemicalVector;
 
    auto phaseMolarInternalEnergies() const -> ChemicalVector;
 
    auto phaseMolarHelmholtzEnergies() const -> ChemicalVector;
 
    auto phaseMolarHeatCapacitiesConstP() const -> ChemicalVector;
 
    auto phaseMolarHeatCapacitiesConstV() const -> ChemicalVector;
 
    auto phaseSpecificGibbsEnergies() const -> ChemicalVector;
 
    auto phaseSpecificEnthalpies() const -> ChemicalVector;
 
    auto phaseSpecificVolumes() const -> ChemicalVector;
 
    auto phaseSpecificEntropies() const -> ChemicalVector;
 
    auto phaseSpecificInternalEnergies() const -> ChemicalVector;
 
    auto phaseSpecificHelmholtzEnergies() const -> ChemicalVector;
 
    auto phaseSpecificHeatCapacitiesConstP() const -> ChemicalVector;
 
    auto phaseSpecificHeatCapacitiesConstV() const -> ChemicalVector;
 
    auto phaseDensities() const -> ChemicalVector;
 
    auto phaseMasses() const -> ChemicalVector;
 
    auto phaseAmounts() const -> ChemicalVector;
 
    auto phaseVolumes() const -> ChemicalVector;
 
    auto volume() const -> ChemicalScalar;
 
    auto subvolume(const Indices& iphases) const -> ChemicalScalar;
 
    auto fluidVolume() const -> ChemicalScalar;
 
    auto solidVolume() const -> ChemicalScalar;
 
private:
    ChemicalSystem system;
 
    Index num_species;
 
    Index num_phases;
 
    Temperature T;
 
    Pressure P;
 
    Vector n;
 
    ChemicalVector x;
 
    ThermoModelResult tres;
 
    ChemicalModelResult cres;
};
 
} // namespace Reaktoro