EquilibriumInverseProblem.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 <memory>
 
// Reaktoro includes
#include <Reaktoro/Math/Matrix.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalSystem;
class ChemicalState;
class Partition;
struct EquilibriumResult;
 
struct ResidualEquilibriumConstraints
{
    Vector val;
 
    Matrix ddx;
 
    Matrix ddn;
};
 
class EquilibriumInverseProblem
{
public:
    explicit EquilibriumInverseProblem(const ChemicalSystem& system);
 
    EquilibriumInverseProblem(const EquilibriumInverseProblem& other);
 
    virtual ~EquilibriumInverseProblem();
 
    auto operator=(EquilibriumInverseProblem other) -> EquilibriumInverseProblem&;
 
    auto setPartition(const Partition& partition) -> EquilibriumInverseProblem&;
 
    auto setTemperature(double val) -> EquilibriumInverseProblem&;
 
    auto setTemperature(double val, std::string units) -> EquilibriumInverseProblem&;
 
    auto setPressure(double val) -> EquilibriumInverseProblem&;
 
    auto setPressure(double val, std::string units) -> EquilibriumInverseProblem&;
 
    auto setElementInitialAmounts(VectorConstRef values) -> EquilibriumInverseProblem&;
 
    auto add(std::string name, double amount, std::string units) -> EquilibriumInverseProblem&;
 
    auto fixSpeciesAmount(std::string species, double value, std::string units) -> EquilibriumInverseProblem&;
 
    auto fixSpeciesAmount(std::string species, double value, std::string units, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto fixSpeciesMass(std::string species, double value, std::string units) -> EquilibriumInverseProblem&;
 
    auto fixSpeciesMass(std::string species, double value, std::string units, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto fixSpeciesActivity(std::string species, double value) -> EquilibriumInverseProblem&;
 
    auto fixSpeciesActivity(std::string species, double value, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto fixSpeciesActivity(std::string species, double value, std::string titrant1, std::string titrant2) -> EquilibriumInverseProblem&;
 
    auto fixSpeciesFugacity(std::string species, double value, std::string units) -> EquilibriumInverseProblem&;
 
    auto fixSpeciesFugacity(std::string species, double value, std::string units, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto fixPhaseAmount(std::string phase, double value, std::string units, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto fixPhaseMass(std::string phase, double value, std::string units, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto fixPhaseVolume(std::string phase, double value, std::string units, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto fixPhaseSetVolume(const std::vector<std::string>& phases, double value, std::string units, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto pH(double value) -> EquilibriumInverseProblem&;
 
    auto pH(double value, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto pH(double value, std::string titrant1, std::string titrant2) -> EquilibriumInverseProblem&;
 
    auto pE(double value) -> EquilibriumInverseProblem&;
 
    auto pE(double value, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto Eh(double value, std::string units) -> EquilibriumInverseProblem&;
 
    auto Eh(double value, std::string units, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto alkalinity(double value, std::string units, std::string titrant) -> EquilibriumInverseProblem&;
 
    auto system() const -> const ChemicalSystem&;
 
    auto partition() const -> const Partition&;
 
    auto temperature() const -> double;
 
    auto pressure() const -> double;
 
    auto numConstraints() const -> Index;
 
    auto numTitrants() const -> Index;
 
    auto formulaMatrixTitrants() const -> Matrix;
 
    auto elementInitialAmounts() const -> Vector;
 
    auto titrantInitialAmounts() const -> Vector;
 
    auto residualEquilibriumConstraints(VectorConstRef x, const ChemicalState& state) const -> ResidualEquilibriumConstraints;
 
    auto solve(ChemicalState& state) -> EquilibriumResult;
 
private:
    struct Impl;
 
    std::unique_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro