Thermo.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 <string>
#include <memory>
 
// Reaktoro includes
#include <Reaktoro/Common/ScalarTypes.hpp>
 
// Forwardt declarations for ThermoFun
namespace ThermoFun {
 
class Database;
 
} // namespace ThermoFun
 
namespace Reaktoro {
 
// Forward declarations
class Database;
struct SpeciesThermoState;
struct WaterThermoState;
 
class Thermo
{
public:
    explicit Thermo(const Database& database);
 
    explicit Thermo(const ThermoFun::Database& database);
 
    auto standardPartialMolarGibbsEnergy(double T, double P, std::string species) const -> ThermoScalar;
 
    auto standardPartialMolarHelmholtzEnergy(double T, double P, std::string species) const -> ThermoScalar;
 
    auto standardPartialMolarInternalEnergy(double T, double P, std::string species) const -> ThermoScalar;
 
    auto standardPartialMolarEnthalpy(double T, double P, std::string species) const -> ThermoScalar;
 
    auto standardPartialMolarEntropy(double T, double P, std::string species) const -> ThermoScalar;
 
    auto standardPartialMolarVolume(double T, double P, std::string species) const -> ThermoScalar;
 
    auto standardPartialMolarHeatCapacityConstP(double T, double P, std::string species) const -> ThermoScalar;
 
    auto standardPartialMolarHeatCapacityConstV(double T, double P, std::string species) const -> ThermoScalar;
 
    auto lnEquilibriumConstant(double T, double P, std::string reaction) -> ThermoScalar;
 
    auto logEquilibriumConstant(double T, double P, std::string reaction) -> ThermoScalar;
 
    auto hasStandardPartialMolarGibbsEnergy(std::string species) const -> bool;
 
    auto hasStandardPartialMolarHelmholtzEnergy(std::string species) const -> bool;
 
    auto hasStandardPartialMolarInternalEnergy(std::string species) const -> bool;
 
    auto hasStandardPartialMolarEnthalpy(std::string species) const -> bool;
 
    auto hasStandardPartialMolarEntropy(std::string species) const -> bool;
 
    auto hasStandardPartialMolarVolume(std::string species) const -> bool;
 
    auto hasStandardPartialMolarHeatCapacityConstP(std::string species) const -> bool;
 
    auto hasStandardPartialMolarHeatCapacityConstV(std::string species) const -> bool;
 
    auto speciesThermoStateHKF(double T, double P, std::string species) -> SpeciesThermoState;
 
    auto waterThermoStateHGK(double T, double P) -> WaterThermoState;
 
    auto waterThermoStateWagnerPruss(double T, double P) -> WaterThermoState;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro