ThermoModel.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/PhaseThermoModel.hpp>
 
namespace Reaktoro {
 
class ThermoModelResult
{
public:
    ThermoModelResult();
 
    ThermoModelResult(Index nphases, Index nspecies);
 
    auto resize(Index nphases, Index nspecies) -> void;
 
    auto phaseProperties(Index iphase, Index ispecies, Index nspecies) -> PhaseThermoModelResult;
 
    auto phaseProperties(Index iphase, Index ispecies, Index nspecies) const -> PhaseThermoModelResultConst;
 
    inline auto standardPartialMolarGibbsEnergies() -> ThermoVectorRef { return standard_partial_molar_gibbs_energies; };
 
    inline auto standardPartialMolarGibbsEnergies() const -> ThermoVectorConstRef { return standard_partial_molar_gibbs_energies; };
 
    inline auto standardPartialMolarEnthalpies() -> ThermoVectorRef { return standard_partial_molar_enthalpies; };
 
    inline auto standardPartialMolarEnthalpies() const -> ThermoVectorConstRef { return standard_partial_molar_enthalpies; };
 
    inline auto standardPartialMolarVolumes() -> ThermoVectorRef { return standard_partial_molar_volumes; };
 
    inline auto standardPartialMolarVolumes() const -> ThermoVectorConstRef { return standard_partial_molar_volumes; };
 
    inline auto standardPartialMolarHeatCapacitiesConstP() -> ThermoVectorRef { return standard_partial_molar_heat_capacities_cp; };
 
    inline auto standardPartialMolarHeatCapacitiesConstP() const -> ThermoVectorConstRef { return standard_partial_molar_heat_capacities_cp; };
 
    inline auto standardPartialMolarHeatCapacitiesConstV() -> ThermoVectorRef { return standard_partial_molar_heat_capacities_cv; };
 
    inline auto standardPartialMolarHeatCapacitiesConstV() const -> ThermoVectorConstRef { return standard_partial_molar_heat_capacities_cv; };
 
    inline auto lnActivityConstants() -> ThermoVectorRef { return ln_activity_constants; };
 
    inline auto lnActivityConstants() const -> ThermoVectorConstRef { return ln_activity_constants; };
 
private:
    ThermoVector standard_partial_molar_gibbs_energies;
 
    ThermoVector standard_partial_molar_enthalpies;
 
    ThermoVector standard_partial_molar_volumes;
 
    ThermoVector standard_partial_molar_heat_capacities_cp;
 
    ThermoVector standard_partial_molar_heat_capacities_cv;
 
    ThermoVector ln_activity_constants;
};
 
using ThermoModel = std::function<void(ThermoModelResult&, Temperature, Pressure)>;
 
} // namespace Reaktoro