Statistical mechanics. More...

#include <StatMech.h>

Inheritance diagram for StatMech:

Collaboration diagram for StatMech:

Public Member Functions
	StatMech ()
	Empty constructor. More...

	StatMech (int n, doublereal tlow, doublereal thigh, doublereal pref, const doublereal *coeffs, const std::string &my_name)
	constructor used in templated instantiations More...

	StatMech (const StatMech &b)
	copy constructor More...

StatMech &	operator= (const StatMech &b)
	assignment operator More...

virtual SpeciesThermoInterpType *	duplMyselfAsSpeciesThermoInterpType () const
	duplicator More...

virtual int	reportType () const
	Returns an integer representing the type of parameterization. More...

int	buildmap ()
	Build a series of maps for the properties needed for species. More...

virtual void	updateProperties (const doublereal tt, doublereal cp_R, doublereal h_RT, doublereal s_R) const
	Update the properties for this species, given a temperature polynomial. More...

virtual void	updatePropertiesTemp (const doublereal temp, doublereal cp_R, doublereal h_RT, doublereal *s_R) const
	Compute the reference-state property of one species. More...

virtual void	reportParameters (size_t &n, int &type, doublereal &tlow, doublereal &thigh, doublereal &pref, doublereal *const coeffs) const
	This utility function reports back the type of parameterization and all of the parameters for the species, index. More...

virtual void	modifyParameters (doublereal *coeffs)
	Modify parameters for the standard state. More...

Public Member Functions inherited from SpeciesThermoInterpType
	SpeciesThermoInterpType (size_t n, doublereal tlow, doublereal thigh, doublereal pref)

	SpeciesThermoInterpType (double tlow, double thigh, double pref)

	SpeciesThermoInterpType (const SpeciesThermoInterpType &b)

virtual doublereal	minTemp () const
	Returns the minimum temperature that the thermo parameterization is valid. More...

virtual doublereal	maxTemp () const
	Returns the maximum temperature that the thermo parameterization is valid. More...

virtual doublereal	refPressure () const
	Returns the reference pressure (Pa) More...

virtual void	validate (const std::string &name)
	Check for problems with the parameterization, and generate warnings or throw and exception if any are found. More...

virtual size_t	speciesIndex () const
	Returns an integer representing the species index. More...

virtual void	setIndex (size_t index)

virtual size_t	temperaturePolySize () const
	Number of terms in the temperature polynomial for this parameterization. More...

virtual void	updateTemperaturePoly (double T, double *T_poly) const
	Given the temperature T, compute the terms of the temperature polynomial T_poly. More...

virtual doublereal	reportHf298 (doublereal *const h298=0) 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 one species in the phase (J kmol-1) More...

Protected Attributes
vector_fp	m_coeff
	array of polynomial coefficients More...

std::string	sp_name

std::map< std::string, species * >	name_map

Protected Attributes inherited from SpeciesThermoInterpType
doublereal	m_lowT
	lowest valid temperature More...

doublereal	m_highT
	Highest valid temperature. More...

doublereal	m_Pref
	Reference state pressure. More...

size_t	m_index
	species index More...

Detailed Description

Statistical mechanics.

Deprecated:: Incomplete stub class, to be removed after Cantera 2.2.

Definition at line 27 of file StatMech.h.

Constructor & Destructor Documentation

StatMech ( )

Empty constructor.

Definition at line 13 of file StatMech.cpp.

References Cantera::warn_deprecated().

Referenced by StatMech::duplMyselfAsSpeciesThermoInterpType().

StatMech	(	int	n,
		doublereal	tlow,
		doublereal	thigh,
		doublereal	pref,
		const doublereal *	coeffs,
		const std::string &	my_name
	)

constructor used in templated instantiations

Parameters

n	Species index
tlow	Minimum temperature
thigh	Maximum temperature
pref	reference pressure (Pa).
coeffs	Vector of coefficients used to set the parameters for the standard state.

Definition at line 17 of file StatMech.cpp.

References StatMech::buildmap(), and SpeciesThermoInterpType::m_lowT.

StatMech ( const StatMech & b )

copy constructor

Parameters

b	object to be copied

Definition at line 32 of file StatMech.cpp.

Member Function Documentation

StatMech & operator= ( const StatMech & b )

assignment operator

Parameters

b	object to be copied

Definition at line 37 of file StatMech.cpp.

SpeciesThermoInterpType * duplMyselfAsSpeciesThermoInterpType ( ) const

virtual

duplicator

Implements SpeciesThermoInterpType.

Definition at line 46 of file StatMech.cpp.

References StatMech::StatMech().

int reportType ( ) const

virtual

Returns an integer representing the type of parameterization.

Implements SpeciesThermoInterpType.

Definition at line 51 of file StatMech.cpp.

References STAT.

int buildmap ( )

Build a series of maps for the properties needed for species.

Definition at line 56 of file StatMech.cpp.

Referenced by StatMech::StatMech().

void updateProperties	(	const doublereal *	tt,
		doublereal *	cp_R,
		doublereal *	h_RT,
		doublereal *	s_R
	)		const

virtual

Update the properties for this species, given a temperature polynomial.

This method is called with a pointer to an array containing the functions of temperature needed by this parameterization, and three pointers to arrays where the computed property values should be written. This method updates only one value in each array.

\[ \frac{C_p^0(T)}{R} = \frac{C_v^0(T)}{R} + 1 \]

Where,

\[ \frac{C_v^0(T)}{R} = \frac{C_v^{tr}(T)}{R} + \frac{C_v^{vib}(T)}{R} \]

Temperature Polynomial: tt[0] = t;

Parameters

tt	vector of temperature polynomials
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 SpeciesThermoInterpType.

Definition at line 554 of file StatMech.cpp.

References Cantera::GasConstant, and SpeciesThermoInterpType::m_index.

Referenced by StatMech::updatePropertiesTemp().

void updatePropertiesTemp	(	const doublereal	temp,
		doublereal *	cp_R,
		doublereal *	h_RT,
		doublereal *	s_R
	)		const

virtual

Compute the reference-state property of one 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 one of the species. The species index is used to reference into the cp_R, h_RT, and s_R arrays.

Parameters

temp	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 SpeciesThermoInterpType.

Definition at line 599 of file StatMech.cpp.

References StatMech::updateProperties().

void reportParameters	(	size_t &	n,
		int &	type,
		doublereal &	tlow,
		doublereal &	thigh,
		doublereal &	pref,
		doublereal *const	coeffs
	)		const

virtual

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

All parameters are output variables

Parameters

n	Species index
type	Integer type of the standard type
tlow	output - Minimum temperature
thigh	output - Maximum temperature
pref	output - reference pressure (Pa).
coeffs	Vector of coefficients used to set the parameters for the standard state. There are 12 of them, designed to be compatible with the multiple temperature formulation. coeffs[0] is equal to one. coeffs[1] is min temperature coeffs[2] is max temperature coeffs[3+i] from i =0,9 are the coefficients themselves