EquilibriumSensitivity.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/Matrix.hpp>
#include <Reaktoro/Core/ChemicalSystem.hpp>
#include <Reaktoro/Equilibrium/EquilibriumSpecs.hpp>
 
namespace Reaktoro {
 
class EquilibriumSensitivity
{
public:
    EquilibriumSensitivity();
 
    explicit EquilibriumSensitivity(EquilibriumSpecs const& specs);
 
    auto initialize(EquilibriumSpecs const& specs) -> void;
 
    //======================================================================
    // DERIVATIVES OF SPECIES AMOUNTS WITH RESPECT TO INPUT PARAMETERS
    //======================================================================
 
    auto dndw(String const& wid) const -> VectorXdConstRef;
 
    auto dndw() const -> MatrixXdConstRef;
 
    auto dndw(MatrixXdConstRef data) -> void;
 
    //======================================================================
    // DERIVATIVES OF p-CONTROL VARIABLES WITH RESPECT TO INPUT PARAMETERS
    //======================================================================
 
    auto dpdw(String const& wid) const -> VectorXdConstRef;
 
    auto dpdw() const -> MatrixXdConstRef;
 
    auto dpdw(MatrixXdConstRef data) -> void;
 
    //======================================================================
    // DERIVATIVES OF q-CONTROL VARIABLES WITH RESPECT TO INPUT PARAMETERS
    //======================================================================
 
    auto dqdw(String const& wid) const -> VectorXdConstRef;
 
    auto dqdw() const -> MatrixXdConstRef;
 
    auto dqdw(MatrixXdConstRef data) -> void;
 
    //======================================================================
    // DERIVATIVES OF SPECIES AMOUNTS WITH RESPECT TO COMPONENT AMOUNTS
    //======================================================================
 
    auto dndc() const -> MatrixXdConstRef;
 
    auto dndc(MatrixXdConstRef data) -> void;
 
    //======================================================================
    // DERIVATIVES OF p-CONTROL VARIABLES WITH RESPECT TO COMPONENT AMOUNTS
    //======================================================================
 
    auto dpdc() const -> MatrixXdConstRef;
 
    auto dpdc(MatrixXdConstRef data) -> void;
 
    //======================================================================
    // DERIVATIVES OF q-CONTROL VARIABLES WITH RESPECT TO COMPONENT AMOUNTS
    //======================================================================
 
    auto dqdc() const -> MatrixXdConstRef;
 
    auto dqdc(MatrixXdConstRef data) -> void;
 
    //======================================================================
    // TOTAL DERIVATIVES OF CHEMICAL PROPERTIES
    //======================================================================
 
    auto dudw() const -> MatrixXdConstRef;
 
    auto dudc() const -> MatrixXdConstRef;
 
    auto dudw(MatrixXdConstRef data) -> void;
 
    auto dudc(MatrixXdConstRef data) -> void;
 
private:
    ChemicalSystem msystem;
 
    Strings minputs;
 
    MatrixXd mdndw;
 
    MatrixXd mdpdw;
 
    MatrixXd mdqdw;
 
    MatrixXd mdndc;
 
    MatrixXd mdpdc;
 
    MatrixXd mdqdc;
 
    MatrixXd mdudw;
 
    MatrixXd mdudc;
};
 
} // namespace Reaktoro