ChemicalProps.hpp

// Reaktoro is a unified framework for modeling chemically reactive phases.
//
// Copyright © 2014-2024 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/ArrayStream.hpp>
#include <Reaktoro/Common/Matrix.hpp>
#include <Reaktoro/Common/Types.hpp>
#include <Reaktoro/Core/ChemicalPropsPhase.hpp>
#include <Reaktoro/Core/ChemicalSystem.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalState;
 
class ChemicalProps
{
public:
    ChemicalProps();
 
    explicit ChemicalProps(ChemicalSystem const& system);
 
    explicit ChemicalProps(ChemicalState const& state);
 
    auto update(ChemicalState const& state) -> void;
 
    auto update(real const& T, real const& P, ArrayXrConstRef n) -> void;
 
    auto update(ArrayXrConstRef u) -> void;
 
    auto update(ArrayXdConstRef u) -> void;
 
    auto updateIdeal(ChemicalState const& state) -> void;
 
    auto updateIdeal(real const& T, real const& P, ArrayXrConstRef n) -> void;
 
    auto serialize(ArrayStream<real>& stream) const -> void;
 
    auto serialize(ArrayStream<double>& stream) const -> void;
 
    auto deserialize(const ArrayStream<real>& stream) -> void;
 
    auto deserialize(const ArrayStream<double>& stream) -> void;
 
    auto stateid() const -> Index;
 
    auto system() const -> ChemicalSystem const&;
 
    auto phaseProps(StringOrIndex phase) const -> ChemicalPropsPhaseConstRef;
 
    auto extra() const -> const Map<String, Any>&;
 
    auto temperature() const -> real;
 
    auto pressure() const -> real;
 
    auto charge() const -> real;
 
    auto chargeInPhase(StringOrIndex phase) const -> real;
 
    auto chargeAmongSpecies(Indices const& indices) const -> real;
 
    auto elementAmount(StringOrIndex element) const -> real;
 
    auto elementAmountInPhase(StringOrIndex element, StringOrIndex phase) const -> real;
 
    auto elementAmountAmongSpecies(StringOrIndex element, Indices const& indices) const -> real;
 
    auto elementMass(StringOrIndex element) const -> real;
 
    auto elementMassInPhase(StringOrIndex element, StringOrIndex phase) const -> real;
 
    auto elementMassAmongSpecies(StringOrIndex element, Indices const& indices) const -> real;
 
    auto elementAmounts() const -> ArrayXr;
 
    auto elementAmountsInPhase(StringOrIndex phase) const -> ArrayXr;
 
    auto elementAmountsAmongSpecies(Indices const& indices) const -> ArrayXr;
 
    auto componentAmounts() const -> ArrayXr;
 
    auto componentAmountsInPhase(StringOrIndex phase) const -> ArrayXr;
 
    auto componentAmountsAmongSpecies(Indices const& indices) const -> ArrayXr;
 
    auto speciesAmount(StringOrIndex species) const -> real;
 
    auto speciesMass(StringOrIndex species) const -> real;
 
    auto speciesMoleFraction(StringOrIndex species) const -> real;
 
    auto speciesConcentration(StringOrIndex species) const -> real;
 
    auto speciesConcentrationLg(StringOrIndex species) const -> real;
 
    auto speciesConcentrationLn(StringOrIndex species) const -> real;
 
    auto speciesActivityCoefficient(StringOrIndex species) const -> real;
 
    auto speciesActivityCoefficientLg(StringOrIndex species) const -> real;
 
    auto speciesActivityCoefficientLn(StringOrIndex species) const -> real;
 
    auto speciesActivity(StringOrIndex species) const -> real;
 
    auto speciesActivityLg(StringOrIndex species) const -> real;
 
    auto speciesActivityLn(StringOrIndex species) const -> real;
 
    auto speciesChemicalPotential(StringOrIndex species) const -> real;
 
    auto speciesStandardVolume(StringOrIndex species) const -> real;
 
    auto speciesStandardVolumeT(StringOrIndex species) const -> real;
 
    auto speciesStandardVolumeP(StringOrIndex species) const -> real;
 
    auto speciesCorrectiveMolarVolume(StringOrIndex species) const -> real;
 
    auto speciesStandardGibbsEnergy(StringOrIndex species) const -> real;
 
    auto speciesStandardEnthalpy(StringOrIndex species) const -> real;
 
    auto speciesStandardEntropy(StringOrIndex species) const -> real;
 
    auto speciesStandardInternalEnergy(StringOrIndex species) const -> real;
 
    auto speciesStandardHelmholtzEnergy(StringOrIndex species) const -> real;
 
    auto speciesStandardHeatCapacityConstP(StringOrIndex species) const -> real;
 
    auto speciesStandardHeatCapacityConstV(StringOrIndex species) const -> real;
 
    auto speciesAmounts() const -> ArrayXrConstRef;
 
    auto speciesMasses() const -> ArrayXr;
 
    auto speciesMoleFractions() const -> ArrayXrConstRef;
 
    auto speciesConcentrationsLn() const -> ArrayXr;
 
    auto speciesActivityCoefficientsLn() const -> ArrayXrConstRef;
 
    auto speciesActivitiesLn() const -> ArrayXrConstRef;
 
    auto speciesChemicalPotentials() const -> ArrayXrConstRef;
 
    auto speciesPartialMolarVolumes() const-> ArrayXr;
 
    auto speciesStandardVolumes() const -> ArrayXrConstRef;
 
    auto speciesStandardVolumesT() const -> ArrayXrConstRef;
 
    auto speciesStandardVolumesP() const -> ArrayXrConstRef;
 
    auto speciesStandardGibbsEnergies() const -> ArrayXrConstRef;
 
    auto speciesStandardEnthalpies() const -> ArrayXrConstRef;
 
    auto speciesStandardEntropies() const -> ArrayXr;
 
    auto speciesStandardInternalEnergies() const -> ArrayXr;
 
    auto speciesStandardHelmholtzEnergies() const -> ArrayXr;
 
    auto speciesStandardHeatCapacitiesConstP() const -> ArrayXrConstRef;
 
    auto speciesStandardHeatCapacitiesConstV() const -> ArrayXr;
 
    auto surfaceArea(StringOrIndex const& surface) const -> real;
 
    auto surfaceAreas() const -> ArrayXr;
 
    auto molarVolume() const -> real;
 
    auto molarVolumeT() const -> real;
 
    auto molarVolumeP() const -> real;
 
    auto molarGibbsEnergy() const -> real;
 
    auto molarEnthalpy() const -> real;
 
    auto molarEntropy() const -> real;
 
    auto molarInternalEnergy() const -> real;
 
    auto molarHelmholtzEnergy() const -> real;
 
    auto molarHeatCapacityConstP() const -> real;
 
    auto molarHeatCapacityConstV() const -> real;
 
    auto specificVolume() const -> real;
 
    auto specificVolumeT() const -> real;
 
    auto specificVolumeP() const -> real;
 
    auto specificGibbsEnergy() const -> real;
 
    auto specificEnthalpy() const -> real;
 
    auto specificEntropy() const -> real;
 
    auto specificInternalEnergy() const -> real;
 
    auto specificHelmholtzEnergy() const -> real;
 
    auto specificHeatCapacityConstP() const -> real;
 
    auto specificHeatCapacityConstV() const -> real;
 
    auto density() const -> real;
 
    auto amount() const -> real;
 
    auto mass() const -> real;
 
    auto volume() const -> real;
 
    auto volumeT() const -> real;
 
    auto volumeP() const -> real;
 
    auto gibbsEnergy() const -> real;
 
    auto enthalpy() const -> real;
 
    auto entropy() const -> real;
 
    auto internalEnergy() const -> real;
 
    auto helmholtzEnergy() const -> real;
 
    auto heatCapacityConstP() const -> real;
 
    auto heatCapacityConstV() const -> real;
 
    auto reactionRate(StringOrIndex reaction) const -> real;
 
    auto reactionRates() const -> ArrayXr;
 
    auto indicesPhasesWithState(StateOfMatter som) const -> Indices;
 
    auto indicesPhasesWithStates(std::initializer_list<StateOfMatter> soms) const -> Indices;
 
    auto indicesPhasesWithFluidState() const -> Indices;
 
    auto indicesPhasesWithSolidState() const -> Indices;
 
    auto indicesSpeciesInPhasesWithState(StateOfMatter som) const -> Indices;
 
    auto indicesSpeciesInPhasesWithStates(std::initializer_list<StateOfMatter> soms) const -> Indices;
 
    auto indicesSpeciesInPhasesWithFluidState() const -> Indices;
 
    auto indicesSpeciesInPhasesWithSolidState() const -> Indices;
 
    auto output(std::ostream& out) const -> void;
 
    auto output(String const& filename) const -> void;
 
    operator VectorXr() const;
 
    operator VectorXd() const;
 
private:
    Index mstateid = 0;
 
    ChemicalSystem msystem;
 
    real T;
 
    real P;
 
    ArrayXr n;
 
    ArrayXr s;
 
    ArrayXr Ts;
 
    ArrayXr Ps;
 
    ArrayXr nsum;
 
    ArrayXr msum;
 
    ArrayXr x;
 
    ArrayXr G0;
 
    ArrayXr H0;
 
    ArrayXr V0;
 
    ArrayXr VT0;
 
    ArrayXr VP0;
 
    ArrayXr Cp0;
 
    ArrayXr Vx;
 
    ArrayXr VxT;
 
    ArrayXr VxP;
 
    ArrayXr Vxi;
 
    ArrayXr Gx;
 
    ArrayXr Hx;
 
    ArrayXr Cpx;
 
    ArrayXr ln_g;
 
    ArrayXr ln_a;
 
    ArrayXr u;
 
    Vec<StateOfMatter> som;
 
    Map<String, Any> m_extra;
 
    auto phasePropsRef(StringOrIndex phase) -> ChemicalPropsPhaseRef;
};
 
auto operator<<(std::ostream& out, ChemicalProps const& props) -> std::ostream&;
 
} // namespace Reaktoro