Phreeqc.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>
 
// Forward declarations
class PHREEQC;
 
namespace Reaktoro {
 
// Forward declarations
class ReactionEquation;
 
// Used to execute PHREEQC from C++/Python and inspect its internal state.
class Phreeqc
{
public:
    Phreeqc();
 
    Phreeqc(String database);
 
    virtual ~Phreeqc();
 
    virtual auto temperature() const -> double;
 
    virtual auto pressure() const -> double;
 
    virtual auto speciesAmounts() const -> ArrayXd;
 
    virtual auto numElements() const -> unsigned;
 
    virtual auto numSpecies() const -> unsigned;
 
    virtual auto numPhases() const -> unsigned;
 
    virtual auto numSpeciesInPhase(Index iphase) const -> unsigned;
 
    virtual auto elementName(Index ielement) const -> String;
 
    virtual auto elementMolarMass(Index ielement) const -> double;
 
    virtual auto elementStoichiometry(Index ispecies, Index ielement) const -> double;
 
    virtual auto speciesName(Index ispecies) const -> String;
 
    virtual auto phaseName(Index iphase) const -> String;
 
    // /// Return the thermodynamic properties of the phases and its species.
    // /// @param iphase The index of the phase
    // /// @param T The temperature (in units of K)
    // /// @param P The pressure (in units of Pa)
    // virtual auto properties(ThermoModelResult& res, double T, double P) -> void;
 
    // /// Return the chemical properties of the phases and its species.
    // /// @param T The temperature (in units of K)
    // /// @param P The pressure (in units of Pa)
    // /// @param n The amounts of the species (in units of mol)
    // virtual auto properties(ChemicalModelResult& res, double T, double P, ArrayXdConstRef n) -> void;
 
    auto set(double T, double P) -> void;
 
    auto set(double T, double P, ArrayXdConstRef n) -> void;
 
    auto load(String database) -> void;
 
    auto execute(String input, String output) -> void;
 
    auto execute(String input) -> void;
 
    auto reset() -> void;
 
    auto reactions() const -> const Vec<Pairs<String, double>>&;
 
    auto stoichiometricMatrix() const -> MatrixXd;
 
    auto standardMolarGibbsEnergies() const -> ArrayXd;
 
    auto standardMolarEnthalpies() const -> ArrayXd;
 
    auto standardMolarVolumes() const -> ArrayXd;
 
    auto standardMolarHeatCapacitiesConstP() const -> ArrayXd;
 
    auto standardMolarHeatCapacitiesConstV() const -> ArrayXd;
 
    auto lnActivityCoefficients() const -> ArrayXd;
 
    auto lnActivityConstants() const -> ArrayXd;
 
    auto lnActivities() const -> ArrayXd;
 
    auto lnEquilibriumConstants() const -> ArrayXd;
 
    auto phaseMolarVolumes() const -> ArrayXd;
 
    auto phreeqc() -> PHREEQC&;
 
    auto phreeqc() const -> const PHREEQC&;
 
private:
    struct Impl;
 
    std::shared_ptr<Impl> pimpl;
};
 
} // namespace Reaktoro