Material.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/Common/Types.hpp>
#include <Reaktoro/Core/ChemicalFormula.hpp>
#include <Reaktoro/Core/ChemicalState.hpp>
#include <Reaktoro/Core/ChemicalSystem.hpp>
#include <Reaktoro/Equilibrium/EquilibriumOptions.hpp>
#include <Reaktoro/Equilibrium/EquilibriumRestrictions.hpp>
#include <Reaktoro/Equilibrium/EquilibriumResult.hpp>
 
namespace Reaktoro {
 
class Material
{
public:
    Material(ChemicalSystem const& system);
 
    auto addSpeciesAmount(StringOrIndex const& species, double amount) -> void;
 
    auto addSpeciesAmount(StringOrIndex const& species, double amount, Chars unit) -> void;
 
    auto addSpeciesMass(StringOrIndex const& species, double mass, Chars unit) -> void;
 
    auto addSubstanceAmount(ChemicalFormula const& substance, double amount) -> void;
 
    auto addSubstanceAmount(ChemicalFormula const& substance, double amount, Chars unit) -> void;
 
    auto addSubstanceMass(ChemicalFormula const& substance, double mass, Chars unit) -> void;
 
    auto addMaterialAmount(Material const& material, double amount) -> void;
 
    auto addMaterialAmount(Material const& material, double amount, Chars unit) -> void;
 
    auto addMaterialMass(Material const& material, double mass, Chars unit) -> void;
 
    auto add(String const& substance, double value, Chars unit) -> void;
 
    auto add(Material const& material, double value, Chars unit) -> void;
 
    auto scaleAmount(double value, Chars unit) -> void;
 
    auto scaleMass(double value, Chars unit) -> void;
 
    auto scale(double value, Chars unit) -> void;
 
    auto with(double value, Chars unit) const -> Material;
 
    auto system() const -> const ChemicalSystem&;
 
    auto substances() const -> const Pairs<ChemicalFormula, double>&;
 
    auto species() const -> const Pairs<Index, double>&;
 
    auto componentAmounts() const -> ArrayXd;
 
    auto elementAmounts() const -> ArrayXd;
 
    auto charge() const -> double;
 
    auto amount() const -> double;
 
    auto mass() const -> double;
 
    auto molarMass() const -> double;
 
    auto equilibrate() -> ChemicalState;
 
    auto equilibrate(const EquilibriumOptions& options) -> ChemicalState;
 
    auto equilibrate(const EquilibriumRestrictions& restrictions) -> ChemicalState;
 
    auto equilibrate(const EquilibriumRestrictions& restrictions, const EquilibriumOptions& options) -> ChemicalState;
 
    auto equilibrate(double T, Chars unitT, double P, Chars unitP) -> ChemicalState;
 
    auto equilibrate(double T, Chars unitT, double P, Chars unitP, const EquilibriumOptions& options) -> ChemicalState;
 
    auto equilibrate(double T, Chars unitT, double P, Chars unitP, const EquilibriumRestrictions& restrictions) -> ChemicalState;
 
    auto equilibrate(double T, Chars unitT, double P, Chars unitP, const EquilibriumRestrictions& restrictions, const EquilibriumOptions& options) -> ChemicalState;
 
    auto result() const -> const EquilibriumResult&;
 
    auto initialState(double T, double P) const -> ChemicalState;
 
    auto operator()(double value, Chars unit) const -> Material;
 
private:
    ChemicalSystem m_system;
 
    Pairs<ChemicalFormula, double> m_substances;
 
    Pairs<Index, double> m_species;
 
    EquilibriumResult m_result;
};
 
auto operator+(const Material& l, const Material& r) -> Material;
 
auto operator<<(std::ostream& out, const Material& material) -> std::ostream&;
 
} // namespace Reaktoro