Gems Class Reference

A wrapper class for Gems code. More...

#include <Gems.hpp>

Inheritance diagram for Gems:

Collaboration diagram for Gems:

Public Member Functions
	Gems ()
	Construct a default Gems instance.
	Gems (std::string filename)
	Construct a Gems instance from a specification file. More...
virtual	~Gems ()
	Destroy this Gems instance.
virtual auto	temperature () const -> double
	Return the temperature (in units of K)
virtual auto	pressure () const -> double
	Return the pressure (in units of Pa)
virtual auto	speciesAmounts () const -> Vector
	Return the amounts of the species (in units of mol)
virtual auto	numElements () const -> unsigned
	Return the number of elements.
virtual auto	numSpecies () const -> unsigned
	Return the number of species.
virtual auto	numPhases () const -> unsigned
	Return the number of phases.
virtual auto	numSpeciesInPhase (Index iphase) const -> unsigned
	Return the number of species in a phase.
virtual auto	elementName (Index ielement) const -> std::string
	Return the name of an element.
virtual auto	elementMolarMass (Index ielement) const -> double
	Return the molar mass of an element (in units of kg/mol)
virtual auto	elementStoichiometry (Index ispecies, Index ielement) const -> double
	Return the stoichiometry of an element in a species.
virtual auto	speciesName (Index ispecies) const -> std::string
	Return the name of a species.
virtual auto	phaseName (Index iphase) const -> std::string
	Return the name of a phase.
virtual auto	properties (ThermoModelResult &res, double T, double P) -> void
	Return the thermodynamic properties of the phases and its species. More...
virtual auto	properties (ChemicalModelResult &res, double T, double P, VectorConstRef n) -> void
	Return the chemical properties of the phases and its species. More...
virtual auto	clone () const -> std::shared_ptr< Interface >
	Return a clone of this Gems instance.
auto	set (double T, double P) -> void
	Set the temperature and pressure of the Gems instance. More...
auto	set (double T, double P, VectorConstRef n) -> void
	Set the temperature, pressure and molar composition of the Gems instance. More...
auto	setOptions (const GemsOptions &options) -> void
	Set the options of the Gems instance.
auto	equilibrate (double T, double P, VectorConstRef b) -> void
	Calculate the equilibrium state of the system. More...
auto	converged () const -> bool
	Return the convergence result of the equilibrium calculation.
auto	numIterations () const -> unsigned
	Return the number of iterations of the equilibrium calculation.
auto	elapsedTime () const -> double
	Return the wall time of the equilibrium calculation (in units of s)
auto	node () const -> std::shared_ptr< TNode >
	Return a shared pointer to the TNode instance of Gems.
Public Member Functions inherited from Interface
virtual	~Interface ()=0
	Virtual destructor.
auto	formulaMatrix () const -> Matrix
	Return the formula matrix of the species.
auto	indexElement (std::string element) const -> Index
	Return the index of an element.
auto	indexSpecies (std::string species) const -> Index
	Return the index of a species.
auto	indexPhase (std::string phase) const -> Index
	Return the index of a phase.
auto	indexPhaseWithSpecies (Index ispecies) const -> Index
	Return the index of the phase with a species.
auto	indexFirstSpeciesInPhase (Index iphase) const -> Index
	Return the index of the first species in a phase.
auto	system () const -> ChemicalSystem
	Return a ChemicalSystem instance created from an instance of a class derived from Interface.
auto	state (const ChemicalSystem &system) const -> ChemicalState
	Return a ChemicalState instance created from an instance of a class derived from Interface. More...
	operator ChemicalSystem () const
	Convert the classes derived from Interface into a ChemicalSystem instance.

Detailed Description

A wrapper class for Gems code.

Constructor & Destructor Documentation

Gems()

Gems

(

std::string

filename

)

Construct a Gems instance from a specification file.

Parameters

filename

The name of the file containing the definition of the chemical system

Member Function Documentation

properties() [1/2]

auto properties ( ThermoModelResult &  res, double  T, double  P  ) -> void

virtual

Return the thermodynamic properties of the phases and its species.

Parameters

iphase	The index of the phase
T	The temperature (in units of K)
P	The pressure (in units of Pa)

Implements Interface.

properties() [2/2]

auto properties ( ChemicalModelResult &  res, double  T, double  P, VectorConstRef  n  ) -> void

virtual

Return the chemical properties of the phases and its species.

Parameters

T	The temperature (in units of K)
P	The pressure (in units of Pa)
n	The amounts of the species (in units of mol)

Implements Interface.

set() [1/2]

auto set	(	double	T,
		double	P
	)		-> void

Set the temperature and pressure of the Gems instance.

Parameters

T	The temperature (in units of K)
P	The pressure (in units of Pa)

set() [2/2]

auto set	(	double	T,
		double	P,
		VectorConstRef	n
	)		-> void

Set the temperature, pressure and molar composition of the Gems instance.

Parameters

T	The temperature (in units of K)
P	The pressure (in units of Pa)
n	The composition of the species (in units of mol)

equilibrate()

auto equilibrate	(	double	T,
		double	P,
		VectorConstRef	b
	)		-> void

Calculate the equilibrium state of the system.

Parameters

T	The temperature for the equilibrium calculation (in units of K)
P	The pressure for the equilibrium calculation (in units of Pa)
n	The amounts of the elements (in units of mol)

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The documentation for this class was generated from the following files:

• Reaktoro/Interfaces/Gems.hpp
• Reaktoro/Interfaces/Gems.cpp