EquilibriumConditions.hpp

// Reaktoro is a unified framework for modeling chemically reactive systems.
//
// 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/Constants.hpp>
#include <Reaktoro/Equilibrium/EquilibriumSpecs.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalState;
class ChemicalSystem;
 
class EquilibriumConditions
{
public:
    explicit EquilibriumConditions(ChemicalSystem const& system);
 
    explicit EquilibriumConditions(EquilibriumSpecs const& specs);
 
    //=================================================================================================
    //
    // METHODS TO SPECIFY THERMODYNAMIC CONDITIONS
    //
    //=================================================================================================
 
    auto temperature(real const& value, String const& unit="K") -> void;
 
    auto pressure(real const& value, String const& unit="Pa") -> void;
 
    auto volume(real const& value, String const& unit="m3") -> void;
 
    auto internalEnergy(real const& value, String const& unit="J") -> void;
 
    auto enthalpy(real const& value, String const& unit="J") -> void;
 
    auto gibbsEnergy(real const& value, String const& unit="J") -> void;
 
    auto helmholtzEnergy(real const& value, String const& unit="J") -> void;
 
    auto entropy(real const& value, String const& unit="J/K") -> void;
 
    auto charge(real const& value, String const& unit="mol") -> void;
 
    auto elementAmount(StringOrIndex const& element, real const& value, String const& unit="mol") -> void;
 
    auto elementAmountInPhase(StringOrIndex const& element, StringOrIndex const& phase, real const& value, String const& unit="mol") -> void;
 
    auto elementMass(StringOrIndex const& element, real const& value, String const& unit="kg") -> void;
 
    auto elementMassInPhase(StringOrIndex const& element, StringOrIndex const& phase, real const& value, String const& unit="kg") -> void;
 
    auto phaseAmount(StringOrIndex const& phase, real const& value, String const& unit="mol") -> void;
 
    auto phaseMass(StringOrIndex const& phase, real const& value, String const& unit="kg") -> void;
 
    auto phaseVolume(StringOrIndex const& phase, real const& value, String const& unit="m3") -> void;
 
    //=================================================================================================
    //
    // METHODS TO SPECIFY CHEMICAL POTENTIAL CONDITIONS
    //
    //=================================================================================================
 
    auto chemicalPotential(String const& substance, real const& value, String const& unit="J/mol") -> void;
 
    auto lnActivity(String const& species, real const& value) -> void;
 
    auto lgActivity(String const& species, real const& value) -> void;
 
    auto activity(String const& species, real const& value) -> void;
 
    auto fugacity(String const& species, real const& value, String const& unit="bar") -> void;
 
    auto pH(real const& value) -> void;
 
    auto pMg(real const& value) -> void;
 
    auto pE(real const& value) -> void;
 
    auto Eh(real const& value, String const& unit="V") -> void;
 
    //=================================================================================================
    //
    // METHODS FOR SETTING AND GETTING LOWER AND UPPER BOUNDS FOR UNKNOWN VARIABLES
    //
    //=================================================================================================
 
    auto setLowerBoundTemperature(double value, String const& unit="K") -> void;
 
    auto setUpperBoundTemperature(double value, String const& unit="K") -> void;
 
    auto setLowerBoundPressure(double value, String const& unit="Pa") -> void;
 
    auto setUpperBoundPressure(double value, String const& unit="Pa") -> void;
 
    auto setLowerBoundTitrant(String const& substance, double value, String const& unit="mol") -> void;
 
    auto setUpperBoundTitrant(String const& substance, double value, String const& unit="mol") -> void;
 
    auto setLowerBoundsControlVariablesP(ArrayXdConstRef const& values) -> void;
 
    auto setUpperBoundsControlVariablesP(ArrayXdConstRef const& values) -> void;
 
    auto lowerBoundsControlVariablesP() const -> ArrayXdConstRef;
 
    auto upperBoundsControlVariablesP() const -> ArrayXdConstRef;
 
    //=================================================================================================
    //
    // METHODS FOR SETTING AND GETTING INPUT VARIABLES
    //
    //=================================================================================================
 
    auto set(String const& input, real const& val) -> void;
 
    auto setInputVariable(String const& name, real const& val) -> void;
 
    auto setInputVariable(Index index, real const& val) -> void;
 
    auto setInputVariables(ArrayXrConstRef const& values) -> void;
 
    auto inputNames() const -> Strings const&;
 
    auto inputValues() const -> ArrayXrConstRef;
 
    auto inputValuesGetOrCompute(ChemicalState const& state0) const -> ArrayXr;
 
    auto inputValue(String const& name) const -> real const&;
 
    //=================================================================================================
    //
    // METHODS TO SPECIFY THE INITIAL COMPOSITIONAL STATE OF THE CHEMICAL SYSTEM BEFORE IT REACTS
    //
    //=================================================================================================
 
    auto setInitialComponentAmounts(VectorXdConstRef const& c0) -> void;
 
    auto setInitialComponentAmountsFromSpeciesAmounts(VectorXdConstRef const& n0) -> void;
 
    auto setInitialComponentAmountsFromState(ChemicalState const& state0) -> void;
 
    auto initialComponentAmounts() const -> ArrayXdConstRef;
 
    auto initialComponentAmountsGetOrCompute(VectorXdConstRef const& n0) const -> ArrayXd;
 
    auto initialComponentAmountsGetOrCompute(ChemicalState const& state0) const -> ArrayXd;
 
    //=================================================================================================
    //
    // MISCELLANEOUS METHODS
    //
    //=================================================================================================
 
    auto system() const -> ChemicalSystem const&;
 
private:
    const ChemicalSystem msystem;         
    const MatrixXd C;                     
    const Strings wvars;                  
    const Strings pvars;                  
    const Index itemperature_w;           
    const Index itemperature_p;           
    const Index ipressure_w;              
    const Index ipressure_p;              
    ArrayXr w;                            
    ArrayXd c0;                           
    ArrayXd plower;                       
    ArrayXd pupper;                       
};
 
} // namespace Reaktoro