A species thermodynamic property manager for a phase. More...

#include <GeneralSpeciesThermo.h>

Inheritance diagram for GeneralSpeciesThermo:

Collaboration diagram for GeneralSpeciesThermo:

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

	GeneralSpeciesThermo (const GeneralSpeciesThermo &b)
	Copy constructor. More...

GeneralSpeciesThermo &	operator= (const GeneralSpeciesThermo &b)
	Assignment operator. More...

virtual SpeciesThermo *	duplMyselfAsSpeciesThermo () const
	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)
	Install a new species thermodynamic property parameterization for one species. More...

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

void	installPDSShandler (size_t k, PDSS PDSS_ptr, VPSSMgr vpssmgr_ptr)
	Install a PDSS object to handle the reference state thermodynamics calculation. 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 void	update (doublereal T, doublereal cp_R, doublereal h_RT, doublereal *s_R) const
	Compute the reference-state properties for all species. More...

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

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

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

virtual int	reportType (size_t index) const
	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
	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
	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)
	Modify the value of the 298 K Heat of Formation of the standard state of one species in the phase (J kmol-1) More...

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

virtual	~SpeciesThermo ()
	Destructor. More...

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

Protected Types
typedef std::pair< size_t, shared_ptr < SpeciesThermoInterpType > >	index_STIT

typedef std::map< int, std::vector< index_STIT > >	STIT_map

typedef std::map< int, std::vector< double > >	tpoly_map

Protected Attributes
STIT_map	m_sp
	This is the main data structure, which contains the SpeciesThermoInterpType objects, sorted by the parameterization type. More...

tpoly_map	m_tpoly
	Temperature polynomials for each thermo parameterization. More...

std::map< size_t, std::pair < int, size_t > >	m_speciesLoc

doublereal	m_tlow_max
	Maximum value of the lowest temperature. More...

doublereal	m_thigh_min
	Minimum value of the highest temperature. More...

doublereal	m_p0
	reference pressure (Pa) More...

Private Member Functions
SpeciesThermoInterpType *	provideSTIT (size_t k)
	Provide the SpeciesthermoInterpType object. More...

const SpeciesThermoInterpType *	provideSTIT (size_t k) const

Friends
class	VPSSMgr
	Make the class VPSSMgr a friend because we need to access the function provideSTIT() More...

Additional Inherited Members
Protected Member Functions inherited from SpeciesThermo
void	markInstalled (size_t k)
	Mark species k as having its thermodynamic data installed. More...

Detailed Description

A species thermodynamic property manager for a phase.

This is a general manager that can handle a wide variety of species thermodynamic polynomials for individual species. It is slow, however, because it recomputes the functions of temperature needed for each species. What it does is to create a vector of SpeciesThermoInterpType objects.

Definition at line 28 of file GeneralSpeciesThermo.h.

Constructor & Destructor Documentation

GeneralSpeciesThermo ( )

Constructor.

Definition at line 14 of file GeneralSpeciesThermo.cpp.

Referenced by GeneralSpeciesThermo::duplMyselfAsSpeciesThermo().

GeneralSpeciesThermo ( const GeneralSpeciesThermo & b )

Copy constructor.

Parameters

b	Object to be copied

Definition at line 21 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::m_sp.

Member Function Documentation

GeneralSpeciesThermo & operator= ( const GeneralSpeciesThermo & b )

Assignment operator.

Parameters

b	Object to be copied

Definition at line 44 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::m_p0, GeneralSpeciesThermo::m_sp, GeneralSpeciesThermo::m_thigh_min, GeneralSpeciesThermo::m_tlow_max, and GeneralSpeciesThermo::m_tpoly.

SpeciesThermo * duplMyselfAsSpeciesThermo ( ) const

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.

Implements SpeciesThermo.

Definition at line 74 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::GeneralSpeciesThermo().

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

virtual

Install a new species thermodynamic property parameterization for one species.

Install a SpeciesThermoInterpType object for the species, index. This routine contains an internal list of SpeciesThermoInterpType objects that it knows about. A factory-type lookup is done to create the object.

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. Its length depends upon the parameterization.
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.

See Also: speciesThermoTypes.h

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

Implements SpeciesThermo.

Definition at line 79 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::install_STIT(), Cantera::newSpeciesThermoInterpType(), and Cantera::warn_deprecated().

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

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

Implements SpeciesThermo.

Definition at line 104 of file GeneralSpeciesThermo.cpp.

References AssertThrow, Cantera::int2str(), GeneralSpeciesThermo::m_sp, GeneralSpeciesThermo::m_thigh_min, GeneralSpeciesThermo::m_tlow_max, GeneralSpeciesThermo::m_tpoly, and SpeciesThermo::markInstalled().

Referenced by GeneralSpeciesThermo::install(), and GeneralSpeciesThermo::installPDSShandler().

void installPDSShandler	(	size_t	k,
		PDSS *	PDSS_ptr,
		VPSSMgr *	vpssmgr_ptr
	)

Install a PDSS object to handle the reference state thermodynamics calculation.

Parameters

k	species index
PDSS_ptr	Pressure dependent standard state (PDSS) object that will handle the reference state calc
vpssmgr_ptr	Pointer to the variable pressure standard state manager that handles the PDSS object.

Definition at line 126 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::install_STIT().

Referenced by VPSSMgr_Water_ConstVol::createInstallPDSS(), VPSSMgr_Water_HKFT::createInstallPDSS(), and VPSSMgr_General::returnPDSS_ptr().

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

virtual

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

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 from SpeciesThermo.

Definition at line 133 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::provideSTIT(), and SpeciesThermoInterpType::updatePropertiesTemp().

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

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).

Implements SpeciesThermo.

Definition at line 142 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::m_sp, and GeneralSpeciesThermo::m_tpoly.

doublereal minTemp ( size_t k = npos ) const

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

Implements SpeciesThermo.

Definition at line 181 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::m_tlow_max, SpeciesThermoInterpType::minTemp(), Cantera::npos, and GeneralSpeciesThermo::provideSTIT().

doublereal maxTemp ( size_t k = npos ) const

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

Implements SpeciesThermo.

Definition at line 192 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::m_thigh_min, SpeciesThermoInterpType::maxTemp(), Cantera::npos, and GeneralSpeciesThermo::provideSTIT().

doublereal refPressure ( size_t k = npos ) const

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

Implements SpeciesThermo.

Definition at line 203 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::m_p0, Cantera::npos, GeneralSpeciesThermo::provideSTIT(), and SpeciesThermoInterpType::refPressure().

int reportType ( size_t index ) const

virtual

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

Parameters

index Species index

Implements SpeciesThermo.

Definition at line 158 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::provideSTIT(), and SpeciesThermoInterpType::reportType().

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

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).

Implements SpeciesThermo.

Definition at line 167 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::provideSTIT(), and SpeciesThermoInterpType::reportParameters().

doublereal reportOneHf298 ( const size_t k ) const

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

Implements SpeciesThermo.

Definition at line 235 of file GeneralSpeciesThermo.cpp.

References GeneralSpeciesThermo::provideSTIT(), and SpeciesThermoInterpType::reportHf298().

void modifyOneHf298	(	const size_t	k,
		const doublereal	Hf298New
	)

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