AqueousProps.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/ActivityModel.hpp>
 
namespace Reaktoro {
 
// Forward declarations
class ChemicalProps;
class ChemicalState;
class ChemicalSystem;
class Phase;
class Species;
class SpeciesList;
 
class AqueousProps
{
public:
    explicit AqueousProps(ChemicalSystem const& system);
 
    explicit AqueousProps(ChemicalState const& state);
 
    explicit AqueousProps(ChemicalProps const& props);
 
    AqueousProps(AqueousProps const& other);
 
    virtual ~AqueousProps();
 
    auto operator=(AqueousProps other) -> AqueousProps&;
 
    static auto compute(ChemicalProps const& props) -> AqueousProps const&;
 
    auto setActivityModel(StringOrIndex const& species, ActivityModelGenerator const& generator) -> void;
 
    auto update(ChemicalState const& state) -> void;
 
    auto update(ChemicalProps const& props) -> void;
 
    auto temperature() const -> real;
 
    auto pressure() const -> real;
 
    auto waterAmount() const -> real;
 
    auto waterMass() const -> real;
 
    auto charge() const -> real;
 
    auto chargeMolality() const -> real;
 
    auto elementMolality(StringOrIndex const& symbol) const -> real;
 
    auto elementMolalities() const -> ArrayXr;
 
    auto speciesMolality(StringOrIndex const& name) const -> real;
 
    auto speciesMolalities() const -> ArrayXr;
 
    auto ionicStrength() const -> real;
 
    auto ionicStrengthEffective() const -> real;
 
    auto ionicStrengthStoichiometric() const -> real;
 
    auto pH() const -> real;
 
    auto pE() const -> real;
 
    auto Eh() const -> real;
 
    auto alkalinity() const -> real;
 
    auto saturationSpecies() const -> SpeciesList;
 
    auto saturationIndex(StringOrIndex const& species) const -> real;
 
    auto saturationIndices() const -> ArrayXr;
 
    auto saturationRatio(StringOrIndex const& species) const -> real;
 
    auto saturationRatios() const -> ArrayXr;
 
    auto saturationRatiosLn() const -> ArrayXr;
 
    auto props() const -> ChemicalProps const&;
 
    auto system() const -> ChemicalSystem const&;
 
    auto phase() const -> Phase const&;
 
    auto output(std::ostream& out) const -> void;
 
    auto output(String const& filename) const -> void;
 
    // DEPRECATED METHODS : TO BE REMOVED IN THE NEAR FUTURE
 
    [[deprecated("Rely on the use of saturationIndex(species) instead.")]]
    auto saturationIndexLn(StringOrIndex const& species) const -> real;
 
    [[deprecated("Rely on the use of saturationIndex(species) instead.")]]
    auto saturationIndexLg(StringOrIndex const& species) const -> real;
 
    [[deprecated("Rely on the use of saturationIndices() instead.")]]
    auto saturationIndicesLn() const -> ArrayXr;
 
    [[deprecated("Rely on the use of saturationIndices() instead.")]]
    auto saturationIndicesLg() const -> ArrayXr;
 
private:
    struct Impl;
 
    Ptr<Impl> pimpl;
};
 
auto operator<<(std::ostream& out, AqueousProps const& state) -> std::ostream&;
 
} // namespace Reaktoro