EquilibriumSetup.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/Types.hpp>
#include <Reaktoro/Common/Matrix.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalProps;
class ChemicalState;
class ChemicalSystem;
class EquilibriumConditions;
class EquilibriumDims;
class EquilibriumProps;
class EquilibriumRestrictions;
class EquilibriumSpecs;
struct EquilibriumOptions;
 
class EquilibriumSetup
{
public:
    explicit EquilibriumSetup(EquilibriumSpecs const& specs);
 
    EquilibriumSetup(EquilibriumSetup const& other);
 
    ~EquilibriumSetup();
 
    auto operator=(EquilibriumSetup other) -> EquilibriumSetup&;
 
    auto setOptions(EquilibriumOptions const& options) -> void;
 
    auto dims() const -> EquilibriumDims const&;
 
    auto options() const -> EquilibriumOptions const&;
 
    auto Aex() const -> MatrixXdConstRef;
 
    auto Aen() const -> MatrixXdConstRef;
 
    auto Aeq() const -> MatrixXdConstRef;
 
    auto Aep() const -> MatrixXdConstRef;
 
    auto assembleLowerBoundsVector(EquilibriumRestrictions const& restrictions, ChemicalState const& state0) const -> VectorXd;
 
    auto assembleUpperBoundsVector(EquilibriumRestrictions const& restrictions, ChemicalState const& state0) const -> VectorXd;
 
    auto update(VectorXrConstRef x, VectorXrConstRef p, VectorXrConstRef w) -> void;
 
    auto updateGradX(VectorXlConstRef ibasicvars) -> void;
 
    auto updateGradP() -> void;
 
    auto updateGradW() -> void;
 
    auto getGibbsEnergy() -> real;
 
    auto getGibbsGradX() -> VectorXdConstRef;
 
    auto getGibbsHessianX() -> MatrixXdConstRef;
 
    auto getGibbsHessianP() -> MatrixXdConstRef;
 
    auto getGibbsHessianC() -> MatrixXdConstRef;
 
    auto getConstraintResiduals() -> MatrixXdConstRef;
 
    auto getConstraintResidualsGradX() -> MatrixXdConstRef;
 
    auto getConstraintResidualsGradP() -> MatrixXdConstRef;
 
    auto getConstraintResidualsGradC() -> MatrixXdConstRef;
 
    auto usingPartiallyExactDerivatives() -> bool;
 
    auto usingDiagonalApproxDerivatives() -> bool;
 
    auto assembleChemicalPropsJacobianBegin() -> void;
 
    auto assembleChemicalPropsJacobianEnd() -> void;
 
    auto equilibriumProps() const -> EquilibriumProps const&;
 
    auto chemicalProps() const -> ChemicalProps const&;
 
private:
    struct Impl;
 
    Ptr<Impl> pimpl;
};
 
} // namespace Reaktoro