Pure Virtual base class for the species thermo manager classes. More...

#include <SpeciesThermo.h>

Inheritance diagram for SpeciesThermo:

Public Member Functions
	SpeciesThermo ()
	Constructor. More...

virtual	~SpeciesThermo ()
	Destructor. More...

virtual SpeciesThermo *	duplMyselfAsSpeciesThermo () const =0
	Duplication routine for objects derived from SpeciesThermo. More...

virtual void	install (const std::string &name, size_t index, int type, const doublereal *c, doublereal minTemp, doublereal maxTemp, doublereal refPressure)=0
	Install a new species thermodynamic property parameterization for one species. More...

virtual void	install_STIT (size_t index, shared_ptr< SpeciesThermoInterpType > stit)=0
	Install a new species thermodynamic property parameterization for one species. More...

virtual void	update (doublereal T, doublereal cp_R, doublereal h_RT, doublereal *s_R) const =0
	Compute the reference-state properties for all species. More...

virtual void	update_one (size_t k, doublereal T, doublereal cp_R, doublereal h_RT, doublereal *s_R) const
	Like update(), but only updates the single species k. More...

virtual doublereal	minTemp (size_t k=npos) const =0
	Minimum temperature. More...

virtual doublereal	maxTemp (size_t k=npos) const =0
	Maximum temperature. More...

virtual doublereal	refPressure (size_t k=npos) const =0
	The reference-state pressure for species k. More...

virtual int	reportType (size_t index=npos) const =0
	This utility function reports the type of parameterization used for the species with index number index. More...

virtual void	reportParams (size_t index, int &type, doublereal *const c, doublereal &minTemp, doublereal &maxTemp, doublereal &refPressure) const =0
	This utility function reports back the type of parameterization and all of the parameters for the species with index number index. More...

virtual doublereal	reportOneHf298 (const size_t k) const =0
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...

virtual void	modifyOneHf298 (const size_t k, const doublereal Hf298New)=0
	Modify the value of the 298 K Heat of Formation of the standard state of one species in the phase (J kmol-1) More...

bool	ready (size_t nSpecies)
	Check if data for all species (0 through nSpecies-1) has been installed. More...

Protected Member Functions
void	markInstalled (size_t k)
	Mark species k as having its thermodynamic data installed. More...

Private Attributes
std::vector< bool >	m_installed

Detailed Description

Pure Virtual base class for the species thermo manager classes.

This class defines the interface which all subclasses must implement.

Class SpeciesThermo is the base class for a family of classes that compute properties of a set of species in their reference state at a range of temperatures. Note, the pressure dependence of the reference state is not handled by this particular species standard state model.

Definition at line 155 of file SpeciesThermo.h.

Constructor & Destructor Documentation

SpeciesThermo ( )

inline

Constructor.

Definition at line 160 of file SpeciesThermo.h.

virtual ~SpeciesThermo ( )

inlinevirtual

Destructor.

Definition at line 163 of file SpeciesThermo.h.

Member Function Documentation

virtual SpeciesThermo* duplMyselfAsSpeciesThermo ( ) const

pure virtual

Duplication routine for objects derived from SpeciesThermo.

This function can be used to duplicate objects derived from SpeciesThermo even if the application only has a pointer to SpeciesThermo to work with.

Implemented in ShomateThermo, SimpleThermo, SpeciesThermoDuo< T1, T2 >, NasaThermo, and GeneralSpeciesThermo.

virtual void install	(	const std::string &	name,
		size_t	index,
		int	type,
		const doublereal *	c,
		doublereal	minTemp,
		doublereal	maxTemp,
		doublereal	refPressure
	)

pure virtual

Install a new species thermodynamic property parameterization for one species.

See Also: speciesThermoTypes.h

Parameters

name	Name of the species
index	The 'update' method will update the property values for this species at position i index in the property arrays.
type	int flag specifying the type of parameterization to be installed.
c	vector of coefficients for the parameterization. This vector is simply passed through to the parameterization constructor.
minTemp	minimum temperature for which this parameterization is valid.
maxTemp	maximum temperature for which this parameterization is valid.
refPressure	standard-state pressure for this parameterization.

Deprecated:: Use newSpeciesThermoInterpType and GeneralSpeciesThermo::install_STIT. To be removed after Cantera 2.2.

Implemented in ShomateThermo, SimpleThermo, SpeciesThermoDuo< T1, T2 >, NasaThermo, and GeneralSpeciesThermo.

virtual void install_STIT	(	size_t	index,
		shared_ptr< SpeciesThermoInterpType >	stit
	)

pure virtual

Install a new species thermodynamic property parameterization for one species.

Parameters

index	Index of the species being installed
stit	Pointer to the SpeciesThermoInterpType object This will set up the thermo for one species

Implemented in ShomateThermo, SimpleThermo, SpeciesThermoDuo< T1, T2 >, NasaThermo, and GeneralSpeciesThermo.

Referenced by ThermoPhase::addSpecies(), VPSSMgr_IdealGas::createInstallPDSS(), VPSSMgr::installSTSpecies(), and SpeciesThermoFactory::installThermoForSpecies().

virtual void update	(	doublereal	T,
		doublereal *	cp_R,
		doublereal *	h_RT,
		doublereal *	s_R
	)		const

pure virtual

Compute the reference-state properties for all species.

Given temperature T in K, this method updates the values of the non- dimensional heat capacity at constant pressure, enthalpy, and entropy, at the reference pressure, Pref of each of the standard states.

Parameters

T	Temperature (Kelvin)
cp_R	Vector of Dimensionless heat capacities. (length m_kk).
h_RT	Vector of Dimensionless enthalpies. (length m_kk).
s_R	Vector of Dimensionless entropies. (length m_kk).

Implemented in ShomateThermo, SimpleThermo, GeneralSpeciesThermo, NasaThermo, and SpeciesThermoDuo< T1, T2 >.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), VPSSMgr_Water_ConstVol::_updateRefStateThermo(), VPSSMgr::_updateRefStateThermo(), MaskellSolidSolnPhase::_updateThermo(), ConstDensityThermo::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), IdealGasPhase::_updateThermo(), and SpeciesThermo::update_one().

virtual void update_one	(	size_t	k,
		doublereal	T,
		doublereal *	cp_R,
		doublereal *	h_RT,
		doublereal *	s_R
	)		const

inlinevirtual

Like update(), but only updates the single species k.

The default treatment is to just call update() which means that potentially the operation takes a m_kk*m_kk hit.

Parameters

k	species index
T	Temperature (Kelvin)
cp_R	Vector of Dimensionless heat capacities. (length m_kk).
h_RT	Vector of Dimensionless enthalpies. (length m_kk).
s_R	Vector of Dimensionless entropies. (length m_kk).

Reimplemented in ShomateThermo, SimpleThermo, GeneralSpeciesThermo, and NasaThermo.

Definition at line 236 of file SpeciesThermo.h.

References SpeciesThermo::update().

Referenced by PureFluidPhase::initThermo(), PDSS_ConstVol::setTemperature(), PDSS_IdealGas::setTemperature(), and PDSS_SSVol::setTemperature().

virtual doublereal minTemp ( size_t k = npos ) const

pure virtual

Minimum temperature.

If no argument is supplied, this method returns the minimum temperature for which all parameterizations are valid. If an integer index k is supplied, then the value returned is the minimum temperature for species k in the phase.

Parameters

k	Species index

Implemented in ShomateThermo, SimpleThermo, GeneralSpeciesThermo, NasaThermo, and SpeciesThermoDuo< T1, T2 >.

Referenced by PDSS_IdealGas::initThermo(), PDSS_IonsFromNeutral::initThermo(), StoichSubstance::initThermo(), PDSS_ConstVol::initThermoXML(), PDSS_SSVol::initThermoXML(), and ThermoPhase::minTemp().

virtual doublereal maxTemp ( size_t k = npos ) const

pure virtual

Maximum temperature.

If no argument is supplied, this method returns the maximum temperature for which all parameterizations are valid. If an integer index k is supplied, then the value returned is the maximum temperature for parameterization k.

Parameters

k	Species Index

Implemented in ShomateThermo, SimpleThermo, NasaThermo, GeneralSpeciesThermo, and SpeciesThermoDuo< T1, T2 >.

Referenced by PDSS_IdealGas::initThermo(), PDSS_IonsFromNeutral::initThermo(), StoichSubstance::initThermo(), PDSS_ConstVol::initThermoXML(), PDSS_SSVol::initThermoXML(), and ThermoPhase::maxTemp().

virtual doublereal refPressure ( size_t k = npos ) const

pure virtual

The reference-state pressure for species k.

Returns the reference state pressure in Pascals for species k. If k is left out of the argument list, it returns the reference state pressure for the first species. Note that some SpeciesThermo implementations, such as those for ideal gases, require that all species in the same phase have the same reference state pressures.

Parameters

k	Species Index

Implemented in ShomateThermo, SimpleThermo, NasaThermo, GeneralSpeciesThermo, and SpeciesThermoDuo< T1, T2 >.

Referenced by PDSS_ConstVol::constructPDSSXML(), PDSS_SSVol::constructPDSSXML(), VPSSMgr_IdealGas::createInstallPDSS(), ConstDensityThermo::enthalpy_mole(), RedlichKwongMFTP::entropy_mole(), IdealGasPhase::entropy_mole(), ConstDensityThermo::getChemPotentials(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), PureFluidPhase::getEntropy_R_ref(), MixtureFugacityTP::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), PureFluidPhase::getGibbs_RT_ref(), IdealGasPhase::getPartialMolarEntropies(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), PDSS_ConstVol::initThermo(), PDSS_IdealGas::initThermo(), PDSS_IonsFromNeutral::initThermo(), PDSS_SSVol::initThermo(), PDSS_ConstVol::initThermoXML(), PDSS_SSVol::initThermoXML(), VPSSMgr::installSTSpecies(), and ThermoPhase::refPressure().

virtual int reportType ( size_t index = npos ) const

pure virtual

This utility function reports the type of parameterization used for the species with index number index.

Parameters

index Species index

Implemented in ShomateThermo, SimpleThermo, NasaThermo, GeneralSpeciesThermo, and SpeciesThermoDuo< T1, T2 >.

Referenced by IdealGasPhase::cv_tr(), IdealGasPhase::cv_vib(), and Cantera::vcs_Cantera_to_vprob().

virtual void reportParams	(	size_t	index,
		int &	type,
		doublereal *const	c,
		doublereal &	minTemp,
		doublereal &	maxTemp,
		doublereal &	refPressure
	)		const

pure virtual

This utility function reports back the type of parameterization and all of the parameters for the species with index number index.

Parameters

index	Species index
type	Integer type of the standard type
c	Vector of coefficients used to set the parameters for the standard state.
minTemp	output - Minimum temperature
maxTemp	output - Maximum temperature
refPressure	output - reference pressure (Pa).

Implemented in ShomateThermo, SimpleThermo, NasaThermo, GeneralSpeciesThermo, and SpeciesThermoDuo< T1, T2 >.

Referenced by IdealGasPhase::cv_tr(), IdealGasPhase::cv_vib(), and Cantera::vcs_Cantera_to_vprob().

virtual doublereal reportOneHf298 ( const size_t k ) const

pure virtual

Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)

The 298K Heat of Formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters

k	species index

Returns: Returns the current value of the Heat of Formation at 298K and 1 bar

Implemented in ShomateThermo, SimpleThermo, NasaThermo, GeneralSpeciesThermo, and SpeciesThermoDuo< T1, T2 >.

Referenced by ThermoPhase::Hf298SS().

virtual void modifyOneHf298	(	const size_t	k,
		const doublereal	Hf298New
	)

pure virtual

Modify the value of the 298 K Heat of Formation of the standard state of one species in the phase (J kmol-1)

The 298K heat of formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters