ChemicalSystem.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
 
// Reaktoro includes
#include <Reaktoro/Math/Matrix.hpp>
#include <Reaktoro/Core/Element.hpp>
#include <Reaktoro/Core/Species.hpp>
#include <Reaktoro/Core/Phase.hpp>
#include <Reaktoro/Thermodynamics/Models/ThermoModel.hpp>
#include <Reaktoro/Thermodynamics/Models/ChemicalModel.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalProperties;
class ThermoProperties;
 
class ChemicalSystem
{
public:
    ChemicalSystem();
 
    explicit ChemicalSystem(const std::vector<Phase>& phases);
 
    ChemicalSystem(const std::vector<Phase>& phases, const ThermoModel& thermo_model, const ChemicalModel& chemical_model);
 
    virtual ~ChemicalSystem();
 
    auto numElements() const -> unsigned;
 
    auto numSpecies() const -> unsigned;
 
    auto numSpeciesInPhase(Index iphase) const -> unsigned;
 
    auto numPhases() const -> unsigned;
 
    auto elements() const -> const std::vector<Element>&;
 
    auto species() const -> const std::vector<Species>&;
 
    auto phases() const -> const std::vector<Phase>&;
 
    auto thermoModel() const -> const ThermoModel&;
 
    auto chemicalModel() const -> const ChemicalModel&;
 
    auto formulaMatrix() const -> MatrixConstRef;
 
    auto element(Index index) const -> const Element&;
 
    auto element(std::string name) const -> const Element&;
 
    auto species(Index index) const -> const Species&;
 
    auto species(std::string name) const -> const Species&;
 
    auto phase(Index index) const -> const Phase&;
 
    auto phase(std::string name) const -> const Phase&;
 
    auto indexElement(std::string name) const -> Index;
 
    auto indexElementWithError(std::string name) const -> Index;
 
    auto indexSpecies(std::string name) const -> Index;
 
    auto indexSpeciesWithError(std::string name) const -> Index;
 
    auto indexSpeciesAny(const std::vector<std::string>& names) const -> Index;
 
    auto indexSpeciesAnyWithError(const std::vector<std::string>& names) const -> Index;
 
    auto indexPhase(std::string name) const -> Index;
 
    auto indexPhaseWithError(std::string name) const -> Index;
 
    auto indexPhaseWithSpecies(Index index) const -> Index;
 
    auto indexFirstSpeciesInPhase(Index iphase) const -> unsigned;
 
    auto indicesElements(const std::vector<std::string>& names) const -> Indices;
 
    auto indicesElementsInSpecies(Index index) const -> Indices;
 
    auto indicesElementsInSpecies(const Indices& indices) const -> Indices;
 
    auto indicesSpecies(const std::vector<std::string>& names) const -> Indices;
 
    auto indicesSpeciesInPhases(const Indices& indices) const -> Indices;
 
    auto indicesPhases(const std::vector<std::string>& names) const -> Indices;
 
    auto indicesPhasesWithSpecies(const Indices& indices) const -> Indices;
 
    auto indicesFluidPhases() const -> Indices;
 
    auto indicesFluidSpecies() const -> Indices;
 
    auto indicesSolidPhases() const -> Indices;
 
    auto indicesSolidSpecies() const -> Indices;
 
    auto elementAmounts(VectorConstRef n) const -> Vector;
 
    auto elementAmountsInPhase(Index iphase, VectorConstRef n) const -> Vector;
 
    auto elementAmountsInSpecies(const Indices& ispecies, VectorConstRef n) const -> Vector;
 
    auto elementAmount(Index ielement, VectorConstRef n) const -> double;
 
    auto elementAmountInPhase(Index ielement, Index iphase, VectorConstRef n) const -> double;
 
    auto elementAmountInSpecies(Index ielement, const Indices& ispecies, VectorConstRef n) const -> double;
 
    auto properties(double T, double P) const -> ThermoProperties;
 
    auto properties(double T, double P, VectorConstRef n) const -> ChemicalProperties;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
auto operator<<(std::ostream& out, const ChemicalSystem& system) -> std::ostream&;
 
} // namespace Reaktoro