Cantera  2.1.2

A species thermodynamic property manager for the NASA polynomial parameterization with two temperature ranges. More...

#include <NasaThermo.h>

Inheritance diagram for NasaThermo:
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Collaboration diagram for NasaThermo:
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## Public Member Functions

NasaThermo (const NasaThermo &right)

NasaThermooperator= (const NasaThermo &right)

virtual SpeciesThermoduplMyselfAsSpeciesThermo () 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 min_temp, doublereal max_temp, doublereal ref_pressure)
install a new species thermodynamic property parameterization for one species. More...

virtual void install_STIT (SpeciesThermoInterpType *stit_ptr)
Install a new species thermodynamic property parameterization for one 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 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

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

virtual ~SpeciesThermo ()
Destructor. More...

SpeciesThermo (const SpeciesThermo &right)
Copy Constructor for the SpeciesThermo object. More...

SpeciesThermooperator= (const SpeciesThermo &right)
Assignment operator for the SpeciesThermo object. More...

## Public Attributes

const int ID
Initialized to the type of parameterization. More...

Public Attributes inherited from SpeciesThermo
bool m_allow_discontinuities

## Protected Member Functions

doublereal cp_R (double t, const doublereal *c)
Compute the nondimensional heat capacity using the given NASA polynomial. More...

doublereal enthalpy_RT (double t, const doublereal *c)
Compute the nondimensional enthalpy using the given NASA polynomial. More...

doublereal entropy_R (double t, const doublereal *c)
Compute the nondimensional entropy using the given NASA polynomial. More...

double checkContinuity (const std::string &name, double tmid, doublereal *clow, doublereal *chigh)
Adjust polynomials to be continuous at the midpoint temperature. More...

void fixDiscontinuities (doublereal Tlow, doublereal Tmid, doublereal Thigh, doublereal *clow, doublereal *chigh)
Adjust polynomials to be continuous at the midpoint temperature. More...

## Protected Attributes

std::vector< std::vector
< NasaPoly1 > >
m_high
Vector of vector of NasaPoly1's for the high temp region. More...

std::vector< std::vector
< NasaPoly1 > >
m_low
Vector of vector of NasaPoly1's for the low temp region. More...

std::map< int, int > m_index
Map between the midpoint temperature, as an int, to the group number. More...

vector_fp m_tmid
Vector of log temperature limits. 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...

doublereal m_p0
Reference pressure (Pa) More...

int m_ngroups
number of groups More...

vector_fp m_t
Vector of temperature polynomials. More...

std::map< size_t, size_t > m_group_map

std::map< size_t, size_t > m_posInGroup_map

std::map< size_t, std::string > m_name
Species name as a function of the species index. More...

## Detailed Description

A species thermodynamic property manager for the NASA polynomial parameterization with two temperature ranges.

This class is designed to efficiently evaluate the properties of a large number of species with the NASA parameterization.

The original NASA polynomial parameterization expressed the heat capacity as a fourth-order polynomial in temperature, with separate coefficients for each of two temperature ranges. (The newer NASA format adds coefficients for 1/T and 1/T^2, and allows multiple temperature ranges.) This class is designed for use with the original parameterization, which is used, for example, by the Chemkin software package.

In many cases, the midpoint temperature is the same for many species. To take advantage of this, class NasaThermo groups species with a common midpoint temperature, so that checking which range the desired temperature is in need be done only once for each group.

Note
There is a special CTML element for entering the coefficients of this parameterization.
importCTML

Definition at line 47 of file NasaThermo.h.

## Member Function Documentation

 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 56 of file NasaThermo.h.

 void install ( const std::string & name, size_t index, int type, const doublereal * c, doublereal min_temp, doublereal max_temp, doublereal ref_pressure )
virtual

install a new species thermodynamic property parameterization for one species.

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. c[0] midpoint temperature c[1] - c[7] coefficients for low T range c[8] - c[14] coefficients for high T range min_temp minimum temperature for which this parameterization is valid. max_temp maximum temperature for which this parameterization is valid. ref_pressure standard-state pressure for this parameterization.
speciesThermoTypes.h

Implements SpeciesThermo.

Definition at line 58 of file NasaThermo.cpp.

 virtual void install_STIT ( SpeciesThermoInterpType * stit_ptr )
inlinevirtual

Install a new species thermodynamic property parameterization for one species.

Parameters
 stit_ptr Pointer to the SpeciesThermoInterpType object This will set up the thermo for one species

Implements SpeciesThermo.

Definition at line 86 of file NasaThermo.h.

 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 124 of file NasaThermo.cpp.

 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 149 of file NasaThermo.cpp.

 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 104 of file NasaThermo.h.

References NasaThermo::m_tlow, NasaThermo::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 112 of file NasaThermo.h.

References NasaThermo::m_thigh, NasaThermo::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 120 of file NasaThermo.h.

References NasaThermo::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 124 of file NasaThermo.h.

References NASA.

Referenced by NasaThermo::reportParams().

 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, 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 NASA object, there are 15 coefficients. minTemp output - Minimum temperature maxTemp output - Maximum temperature refPressure output - reference pressure (Pa).
Deprecated:

Implements SpeciesThermo.

Definition at line 178 of file NasaThermo.cpp.

 doublereal cp_R ( double t, const doublereal * c )
protected

Compute the nondimensional heat capacity using the given NASA polynomial.

Parameters
 t temperature c coefficient array

Definition at line 264 of file NasaThermo.cpp.

References Cantera::poly4().

Referenced by NasaThermo::checkContinuity(), and NasaThermo::fixDiscontinuities().

 doublereal enthalpy_RT ( double t, const doublereal * c )
protected

Compute the nondimensional enthalpy using the given NASA polynomial.

Parameters
 t temperature c coefficient array

Definition at line 269 of file NasaThermo.cpp.

References Cantera::OneThird.

Referenced by NasaThermo::checkContinuity(), and NasaThermo::fixDiscontinuities().

 doublereal entropy_R ( double t, const doublereal * c )
protected

Compute the nondimensional entropy using the given NASA polynomial.

Parameters
 t temperature c coefficient array

Definition at line 275 of file NasaThermo.cpp.

References Cantera::OneThird.

Referenced by NasaThermo::checkContinuity(), and NasaThermo::fixDiscontinuities().

 doublereal checkContinuity ( const std::string & name, double tmid, doublereal * clow, doublereal * chigh )
protected

Adjust polynomials to be continuous at the midpoint temperature.

Check to see if the provided coefficients are nearly continuous. Adjust the values to get more precise continuity to avoid convergence issues with algorithms that expect these quantities to be continuous.

Parameters
 name string name of species tmid Mid temperature, between the two temperature regions clow coefficients for lower temperature region chigh coefficients for higher temperature region

Definition at line 281 of file NasaThermo.cpp.

Referenced by NasaThermo::install().

 void fixDiscontinuities ( doublereal Tlow, doublereal Tmid, doublereal Thigh, doublereal * clow, doublereal * chigh )
protected

Adjust polynomials to be continuous at the midpoint temperature.

We seek a set of coefficients for the low- and high-temperature polynomials which are continuous in Cp, H, and S at the midpoint while minimizing the difference between the values in Cp, H, and S over the entire valid temperature range. To do this, we formulate a linear least-squares problem to be solved for 11 of the 14 coefficients, with the remaining 3 coefficients eliminated in the process of satisfying the continuity constraints.

Parameters
 Tlow Minimum temperature at which the low-T polynomial is valid Tmid Mid temperature, between the two temperature regions Thigh Maximum temperature at which the high-T polynomial is valid clow coefficients for lower temperature region chigh coefficients for higher temperature region

Definition at line 332 of file NasaThermo.cpp.

Referenced by NasaThermo::install().

## Member Data Documentation

 const int ID

Initialized to the type of parameterization.

Note, this value is used in some template functions

Definition at line 158 of file NasaThermo.h.

 std::vector > m_high
protected

Vector of vector of NasaPoly1's for the high temp region.

This is the high temp region representation. The first Length is equal to the number of groups. The second vector is equal to the number of species in that particular group.

Definition at line 168 of file NasaThermo.h.

 std::vector > m_low
protected

Vector of vector of NasaPoly1's for the low temp region.

This is the low temp region representation. The first Length is equal to the number of groups. The second vector is equal to the number of species in that particular group.

Definition at line 177 of file NasaThermo.h.

 std::map m_index
protected

Map between the midpoint temperature, as an int, to the group number.

Length is equal to the number of groups. Only used in the setup.

Definition at line 183 of file NasaThermo.h.

Referenced by NasaThermo::install().

 vector_fp m_tmid
protected

Vector of log temperature limits.

Length is equal to the number of groups.

Definition at line 189 of file NasaThermo.h.

Referenced by NasaThermo::install(), and NasaThermo::update().

 doublereal m_tlow_max
protected

Maximum value of the low temperature limit.

Definition at line 192 of file NasaThermo.h.

Referenced by NasaThermo::install(), and NasaThermo::minTemp().

 doublereal m_thigh_min
protected

Minimum value of the high temperature limit.

Definition at line 195 of file NasaThermo.h.

Referenced by NasaThermo::install(), and NasaThermo::maxTemp().

 vector_fp m_tlow
protected

Vector of low temperature limits (species index)

Length is equal to number of species

Definition at line 201 of file NasaThermo.h.

Referenced by NasaThermo::install(), and NasaThermo::minTemp().

 vector_fp m_thigh
protected

Vector of low temperature limits (species index)

Length is equal to number of species

Definition at line 207 of file NasaThermo.h.

Referenced by NasaThermo::install(), and NasaThermo::maxTemp().

 doublereal m_p0
protected

Reference pressure (Pa)

all species must have the same reference pressure.

Definition at line 213 of file NasaThermo.h.

Referenced by NasaThermo::install(), and NasaThermo::refPressure().

 int m_ngroups
protected

number of groups

Definition at line 216 of file NasaThermo.h.

Referenced by NasaThermo::install(), and NasaThermo::update().

 vector_fp m_t
mutableprotected

Vector of temperature polynomials.

Definition at line 219 of file NasaThermo.h.

Referenced by NasaThermo::update(), and NasaThermo::update_one().

 std::map m_group_map
mutableprotected

This map takes as its index, the species index in the phase. It returns the group index, where the temperature polynomials for that species are stored. group indices start at 1, so a decrement is always performed to access vectors.

Definition at line 227 of file NasaThermo.h.

Referenced by NasaThermo::install(), NasaThermo::reportParams(), and NasaThermo::update_one().

 std::map m_posInGroup_map
mutableprotected

This map takes as its index, the species index in the phase. It returns the position index within the group, where the temperature polynomials for that species are stored.

Definition at line 234 of file NasaThermo.h.

Referenced by NasaThermo::install(), NasaThermo::reportParams(), and NasaThermo::update_one().

 std::map m_name
mutableprotected

Species name as a function of the species index.

Definition at line 237 of file NasaThermo.h.

Referenced by NasaThermo::install().

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