ChemicalModel.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 <functional>
 
// Reaktoro includes
#include <Reaktoro/Thermodynamics/Models/PhaseChemicalModel.hpp>
 
namespace Reaktoro {
 
class ChemicalModelResult
{
public:
    ChemicalModelResult();
 
    ChemicalModelResult(Index nphases, Index nspecies);
 
    auto resize(Index nphases, Index nspecies) -> void;
 
    auto phaseProperties(Index iphase, Index ispecies, Index nspecies) -> PhaseChemicalModelResult;
 
    auto phaseProperties(Index iphase, Index ispecies, Index nspecies) const -> PhaseChemicalModelResultConst;
 
    inline auto lnActivityCoefficients() -> ChemicalVectorRef { return ln_activity_coefficients; }
 
    inline auto lnActivityCoefficients() const -> ChemicalVectorConstRef { return ln_activity_coefficients; }
 
    inline auto lnActivities() -> ChemicalVectorRef { return ln_activities; }
 
    inline auto lnActivities() const -> ChemicalVectorConstRef { return ln_activities; }
 
    inline auto partialMolarVolumes() -> ChemicalVectorRef { return partial_molar_volumes; }
 
    inline auto partialMolarVolumes() const -> ChemicalVectorConstRef { return partial_molar_volumes; }
 
    inline auto phaseMolarVolumes() -> ChemicalVectorRef { return phase_molar_volumes; }
 
    inline auto phaseMolarVolumes() const -> ChemicalVectorConstRef { return phase_molar_volumes; }
 
    inline auto phaseResidualMolarGibbsEnergies() -> ChemicalVectorRef { return phase_residual_molar_gibbs_energies; }
 
    inline auto phaseResidualMolarGibbsEnergies() const -> ChemicalVectorConstRef { return phase_residual_molar_gibbs_energies; }
 
    inline auto phaseResidualMolarEnthalpies() -> ChemicalVectorRef { return phase_residual_molar_enthalpies; }
 
    inline auto phaseResidualMolarEnthalpies() const -> ChemicalVectorConstRef { return phase_residual_molar_enthalpies; }
 
    inline auto phaseResidualMolarHeatCapacitiesCp() -> ChemicalVectorRef { return phase_residual_molar_heat_capacities_cp; }
 
    inline auto phaseResidualMolarHeatCapacitiesCp() const -> ChemicalVectorConstRef { return phase_residual_molar_heat_capacities_cp; }
 
    inline auto phaseResidualMolarHeatCapacitiesCv() -> ChemicalVectorRef { return phase_residual_molar_heat_capacities_cv; }
 
    inline auto phaseResidualMolarHeatCapacitiesCv() const -> ChemicalVectorConstRef { return phase_residual_molar_heat_capacities_cv; }
 
private:
    ChemicalVector ln_activity_coefficients;
 
    ChemicalVector ln_activities;
 
    ChemicalVector partial_molar_volumes;
 
    ChemicalVector phase_molar_volumes;
 
    ChemicalVector phase_residual_molar_gibbs_energies;
 
    ChemicalVector phase_residual_molar_enthalpies;
 
    ChemicalVector phase_residual_molar_heat_capacities_cp;
 
    ChemicalVector phase_residual_molar_heat_capacities_cv;
};
 
using ChemicalModel = std::function<void(ChemicalModelResult&, Temperature, Pressure, VectorConstRef)>;
 
} // namespace Reaktoro