Gems.hpp

// // Reaktoro is a unified framework for modeling chemically reactive systems.
// //
// // Copyright © 2014-2022 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/Extensions/Interfaces/Interface.hpp>
 
// // Forward declarations
// class TNode;
 
// namespace Reaktoro {
 
// /// A type that describes the options for Gems
// struct GemsOptions
// {
//     /// The flag that indicates if smart start initial approximation is used
//     bool warmstart = true;
// };
 
// /// A wrapper class for Gems code
// class Gems : public Interface
// {
// public:
//     /// Construct a default Gems instance
//     Gems();
 
//     /// Construct a Gems instance from a specification file
//     /// @param filename The name of the file containing the definition of the chemical system
//     Gems(std::string filename);
 
//     /// Destroy this Gems instance
//     virtual ~Gems();
 
//     /// Return the temperature (in units of K)
//     virtual auto temperature() const -> double;
 
//     /// Return the pressure (in units of Pa)
//     virtual auto pressure() const -> double;
 
//     /// Return the amounts of the species (in units of mol)
//     virtual auto speciesAmounts() const -> VectorXr;
 
//     /// Return the number of elements
//     virtual auto numElements() const -> unsigned;
 
//     /// Return the number of species
//     virtual auto numSpecies() const -> unsigned;
 
//     /// Return the number of phases
//     virtual auto numPhases() const -> unsigned;
 
//     /// Return the number of species in a phase
//     virtual auto numSpeciesInPhase(Index iphase) const -> unsigned;
 
//     /// Return the name of an element
//     virtual auto elementName(Index ielement) const -> std::string;
 
//     /// Return the molar mass of an element (in units of kg/mol)
//     virtual auto elementMolarMass(Index ielement) const -> double;
 
//     /// Return the stoichiometry of an element in a species
//     virtual auto elementStoichiometry(Index ispecies, Index ielement) const -> double;
 
//     /// Return the name of a species
//     virtual auto speciesName(Index ispecies) const -> std::string;
 
//     /// Return the name of a phase
//     virtual auto phaseName(Index iphase) const -> std::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, VectorXrConstRef n) -> void;
 
//     /// Return a clone of this Gems instance
//     virtual auto clone() const -> std::shared_ptr<Interface>;
 
//     /// Set the temperature and pressure of the Gems instance.
//     /// @param T The temperature (in units of K)
//     /// @param P The pressure (in units of Pa)
//     auto set(double T, double P) -> void;
 
//     /// Set the temperature, pressure and molar composition of the Gems instance.
//     /// @param T The temperature (in units of K)
//     /// @param P The pressure (in units of Pa)
//     /// @param n The composition of the species (in units of mol)
//     auto set(double T, double P, VectorXrConstRef n) -> void;
 
//     /// Set the options of the Gems instance
//     auto setOptions(const GemsOptions& options) -> void;
 
//     /// Calculate the equilibrium state of the system
//     /// @param T The temperature for the equilibrium calculation (in units of K)
//     /// @param P The pressure for the equilibrium calculation (in units of Pa)
//     /// @param n The amounts of the elements (in units of mol)
//     auto equilibrate(double T, double P, VectorXrConstRef b) -> void;
 
//     /// Return the convergence result of the equilibrium calculation
//     auto converged() const -> bool;
 
//     /// Return the number of iterations of the equilibrium calculation
//     auto numIterations() const -> unsigned;
 
//     /// Return the wall time of the equilibrium calculation (in units of s)
//     auto elapsedTime() const -> double;
 
//     /// Return a shared pointer to the TNode instance of Gems
//     auto node() const -> std::shared_ptr<TNode>;
 
// private:
//     struct Impl;
 
//     std::shared_ptr<Impl> pimpl;
// };
 
// } // namespace Reaktoro