#include <SimpleThermo.h>

Inheritance diagram for SimpleThermo:

Collaboration diagram for SimpleThermo:

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

	SimpleThermo (const SimpleThermo &right)
	Copy constructor. More...

SimpleThermo &	operator= (const SimpleThermo &right)
	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...

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 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
	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

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...

Public Attributes
const int	ID
	The type of parameterization. More...

Protected Attributes
std::map< size_t, size_t >	m_loc
	Mapping between the species index and the vector index where the coefficients are kept. More...

std::vector< size_t >	m_index
	Map between the vector index where the coefficients are kept and the species index. More...

doublereal	m_tlow_max
	Maximum value of the low temperature limit. More...

doublereal	m_thigh_min
	Minimum value of the high temperature limit. More...

vector_fp	m_tlow
	Vector of low temperature limits (species index) More...

vector_fp	m_thigh
	Vector of low temperature limits (species index) More...

vector_fp	m_t0
	Vector of base temperatures (kelvin) More...

vector_fp	m_logt0
	Vector of base log temperatures (kelvin) More...

vector_fp	m_h0_R
	Vector of base dimensionless Enthalpies. More...

vector_fp	m_s0_R
	Vector of base dimensionless Entropies. More...

vector_fp	m_cp0_R
	Vector of base dimensionless heat capacities. More...

doublereal	m_p0
	Reference pressure (Pa) More...

size_t	m_nspData
	Number of species data points in the object. 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 constant-heat capacity species thermodynamic property manager class. This makes the assumption that the heat capacity is a constant. Then, the following relations are used to complete the specification of the thermodynamic functions for each species in the phase.

\[ \frac{c_p(T)}{R} = Cp0\_R \]

\[ \frac{h^0(T)}{RT} = \frac{1}{T} * (h0\_R + (T - T_0) * Cp0\_R) \]

\[ \frac{s^0(T)}{R} = (s0\_R + (log(T) - log(T_0)) * Cp0\_R) \]

This parameterization takes 4 input values. These are:

c[0] = \( T_0 \)(Kelvin)
c[1] = \( H_k^o(T_0, p_{ref}) \) (J/kmol)
c[2] = \( S_k^o(T_0, p_{ref}) \) (J/kmol K)
c[3] = \( {Cp}_k^o(T_0, p_{ref}) \) (J(kmol K)

All species must have the same reference pressure. The single-species standard-state property Manager ConstCpPoly has the same parameterization as the SimpleThermo class does.

See Also: ConstCpPoly

Deprecated:: To be removed after Cantera 2.2. Use GeneralSpeciesThermo instead.

Definition at line 49 of file SimpleThermo.h.

Constructor & Destructor Documentation

SimpleThermo ( )

inline

Constructor.

Definition at line 57 of file SimpleThermo.h.

References Cantera::warn_deprecated().

Referenced by SimpleThermo::duplMyselfAsSpeciesThermo().

SimpleThermo ( const SimpleThermo & right )

inline

Copy constructor.

Parameters

right Object to be copied

Definition at line 71 of file SimpleThermo.h.

Member Function Documentation

SimpleThermo& operator= ( const SimpleThermo & right )

inline

Assignment operator.

Parameters

right Object to be copied

Definition at line 88 of file SimpleThermo.h.

References SimpleThermo::m_cp0_R, SimpleThermo::m_h0_R, SimpleThermo::m_index, SimpleThermo::m_loc, SimpleThermo::m_logt0, SimpleThermo::m_nspData, SimpleThermo::m_p0, SimpleThermo::m_s0_R, SimpleThermo::m_t0, SimpleThermo::m_thigh, SimpleThermo::m_thigh_min, SimpleThermo::m_tlow, and SimpleThermo::m_tlow_max.

virtual SpeciesThermo* duplMyselfAsSpeciesThermo ( ) const

inlinevirtual

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 114 of file SimpleThermo.h.

References SimpleThermo::SimpleThermo().

virtual void install	(	const std::string &	name,
		size_t	index,
		int	type,
		const doublereal *	c,
		doublereal	minTemp_,
		doublereal	maxTemp_,
		doublereal	refPressure_
	)

inlinevirtual

Install a new species thermodynamic property parameterization for one species.

Parameters

name	String name of the species
index	Species index, k
type	int flag specifying the type of parameterization to be installed.
c	Vector of coefficients for the parameterization. There are 4 coefficients. The values (and units) are the following c[0] = \( T_0 \)(Kelvin) c[1] = \( H_k^o(T_0, p_{ref}) \) (J/kmol) c[2] = \( S_k^o(T_0, p_{ref}) \) (J/kmol K) c[3] = \( {Cp}_k^o(T_0, p_{ref}) \) (J(kmol K)
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: ConstCpPoly

Implements SpeciesThermo.

Definition at line 141 of file SimpleThermo.h.

References Cantera::fp2str(), Cantera::GasConstant, Cantera::int2str(), SimpleThermo::m_cp0_R, SimpleThermo::m_h0_R, SimpleThermo::m_index, SimpleThermo::m_loc, SimpleThermo::m_logt0, SimpleThermo::m_nspData, SimpleThermo::m_p0, SimpleThermo::m_s0_R, SimpleThermo::m_t0, SimpleThermo::m_thigh, SimpleThermo::m_thigh_min, SimpleThermo::m_tlow, SimpleThermo::m_tlow_max, SpeciesThermo::markInstalled(), SIMPLE, and Cantera::writelog().

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

inlinevirtual

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 184 of file SimpleThermo.h.

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

inlinevirtual

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 189 of file SimpleThermo.h.

References SimpleThermo::m_cp0_R, SimpleThermo::m_h0_R, SimpleThermo::m_index, SimpleThermo::m_logt0, SimpleThermo::m_nspData, SimpleThermo::m_s0_R, and SimpleThermo::m_t0.

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.

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 210 of file SimpleThermo.h.

References Cantera::getValue(), SimpleThermo::m_cp0_R, SimpleThermo::m_h0_R, SimpleThermo::m_loc, SimpleThermo::m_logt0, SimpleThermo::m_s0_R, and SimpleThermo::m_t0.

virtual doublereal minTemp ( size_t k = npos ) const

inlinevirtual

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 220 of file SimpleThermo.h.

References Cantera::getValue(), SimpleThermo::m_loc, SimpleThermo::m_tlow, SimpleThermo::m_tlow_max, and Cantera::npos.

virtual doublereal maxTemp ( size_t k = npos ) const

inlinevirtual

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 228 of file SimpleThermo.h.

References Cantera::getValue(), SimpleThermo::m_loc, SimpleThermo::m_thigh, SimpleThermo::m_thigh_min, and Cantera::npos.

virtual doublereal refPressure ( size_t k = npos ) const

inlinevirtual

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 236 of file SimpleThermo.h.

References SimpleThermo::m_p0.

virtual int reportType ( size_t index ) const

inlinevirtual

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 240 of file SimpleThermo.h.

References SIMPLE.

Referenced by SimpleThermo::reportParams().

virtual void reportParams	(	size_t	index,
		int &	type,
		doublereal *const	c,
		doublereal &	minTemp_,
		doublereal &	maxTemp_,
		doublereal &	refPressure_
	)		const

inlinevirtual

This utility function reports back the type of parameterization and all of the parameters for the species, 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. For the SimpleThermo object, there are 4 coefficients.
minTemp_	output - Minimum temperature
maxTemp_	output - Maximum temperature
refPressure_	output - reference pressure (Pa).

Implements SpeciesThermo.

Definition at line 257 of file SimpleThermo.h.

References Cantera::GasConstant, Cantera::getValue(), SimpleThermo::m_cp0_R, SimpleThermo::m_h0_R, SimpleThermo::m_loc, SimpleThermo::m_p0, SimpleThermo::m_s0_R, SimpleThermo::m_t0, SimpleThermo::m_thigh, SimpleThermo::m_tlow, SimpleThermo::reportType(), and SIMPLE.

virtual doublereal reportOneHf298 ( const size_t k ) const

inlinevirtual

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 275 of file SimpleThermo.h.

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

inlinevirtual

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

k	Index of the species
Hf298New	Specify the new value of the Heat of Formation at 298K and 1 bar. units = J/kmol.

Implements SpeciesThermo.

Definition at line 279 of file SimpleThermo.h.

Member Data Documentation

const int ID

The type of parameterization.

Note, this value is used in some template functions. For this object the value is SIMPLE.

Definition at line 54 of file SimpleThermo.h.

std::map<size_t, size_t> m_loc

protected

Mapping between the species index and the vector index where the coefficients are kept.

This object doesn't have a one-to one correspondence between the species index, kspec, and the data location index,indexData, m_cp0_R[indexData]. This index keeps track of it. indexData = m_loc[kspec]

Definition at line 291 of file SimpleThermo.h.

Referenced by SimpleThermo::install(), SimpleThermo::maxTemp(), SimpleThermo::minTemp(), SimpleThermo::operator=(), SimpleThermo::reportParams(), and SimpleThermo::update_one().