EquilibriumProblem.hpp

// This file is part of Reaktoro (https://reaktoro.org).
//
// Reaktoro 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.
//
// Reaktoro 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 ChemicalState;
class ChemicalSystem;
class Partition;
 
class EquilibriumProblem
{
public:
    explicit EquilibriumProblem(const ChemicalSystem& system);
 
    explicit EquilibriumProblem(const Partition& partition);
 
    EquilibriumProblem(const EquilibriumProblem& other);
 
    virtual ~EquilibriumProblem();
 
    auto operator=(EquilibriumProblem other) -> EquilibriumProblem&;
 
    auto setPartition(const Partition& partition) -> EquilibriumProblem&;
 
    auto setTemperature(double val) -> EquilibriumProblem&;
 
    auto setTemperature(double val, std::string units) -> EquilibriumProblem&;
 
    auto setPressure(double val) -> EquilibriumProblem&;
 
    auto setPressure(double val, std::string units) -> EquilibriumProblem&;
 
    auto setElementAmounts(VectorConstRef b) -> EquilibriumProblem&;
 
    auto setElementAmounts(double amount) -> EquilibriumProblem&;
 
    auto setElementAmount(Index ielement, double amount) -> EquilibriumProblem&;
 
    auto setElementAmount(std::string element, double amount) -> EquilibriumProblem&;
 
    auto setElectricalCharge(double amount) -> EquilibriumProblem&;
 
    auto add(std::string name, double amount, std::string units) -> EquilibriumProblem&;
 
    auto add(const ChemicalState& state) -> EquilibriumProblem&;
 
    auto addCompound(std::string name, double amount, std::string unit) -> EquilibriumProblem&;
 
    auto addSpecies(std::string name, double amount, std::string unit) -> EquilibriumProblem&;
 
    auto addState(const ChemicalState& state) -> EquilibriumProblem&;
 
    auto system() const -> const ChemicalSystem&;
 
    auto partition() const -> const Partition&;
 
    auto temperature() const -> double;
 
    auto pressure() const -> double;
 
    auto elementAmounts() const -> VectorConstRef;
 
private:
    struct Impl;
 
    std::unique_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro