Cantera  2.3.0
MultiSpeciesThermo Class Reference

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

#include <MultiSpeciesThermo.h>

Inheritance diagram for MultiSpeciesThermo:
[legend]

## Public Member Functions

MultiSpeciesThermo ()
Constructor. More...

MultiSpeciesThermo (const MultiSpeciesThermo &b)

MultiSpeciesThermooperator= (const MultiSpeciesThermo &b)

virtual MultiSpeciesThermoduplMyselfAsSpeciesThermo () const
Duplication routine for objects derived from MultiSpeciesThermo. More...

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

virtual void modifySpecies (size_t index, shared_ptr< SpeciesThermoInterpType > spec)
Modify the species thermodynamic property parameterization for a 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...

virtual void resetHf298 (const size_t k)
Restore the original heat of formation of one or more species. More...

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, vector_fptpoly_map

## Protected Member Functions

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

## 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
Map from species index to location within m_sp, such that m_sp[m_speciesLoc[k].first][m_speciesLoc[k].second] is the SpeciesThermoInterpType object for species k. More...

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...

std::vector< bool > m_installed
indicates if data for species has been installed More...

## Private Member Functions

SpeciesThermoInterpTypeprovideSTIT (size_t k)
Provide the SpeciesthermoInterpType object. More...

const SpeciesThermoInterpTypeprovideSTIT (size_t k) const

## Friends

class VPSSMgr
Make the class VPSSMgr a friend because we need to access the function provideSTIT() 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 and compute their nondimensional, reference-state thermodynamic properties (i.e. as a function of temperature only).

The ThermoPhase object relies on MultiSpeciesThermo to calculate the thermodynamic properties of the reference state for all of the species in the phase, for a range of temperatures. Note, the pressure dependence of the species thermodynamic functions is not handled at this level. Species using the same parameterization are grouped together in order to minimize the operation count and achieve better efficiency.

The most important member function for the MultiSpeciesThermo class is the member function MultiSpeciesThermo::update(). The function calculates the values of Cp/R, H/RT, and S/R for all of the species at once at the specified temperature.

Usually, all of the species in a phase are installed into a MultiSpeciesThermo object. However, there is no requirement that a MultiSpeciesThermo object handles all of the species in a phase. The member function install_STIT() is called to install each species into the MultiSpeciesThermo object.

Definition at line 46 of file MultiSpeciesThermo.h.

## ◆ MultiSpeciesThermo() [1/2]

 MultiSpeciesThermo ( )

Constructor.

Definition at line 19 of file MultiSpeciesThermo.cpp.

Referenced by MultiSpeciesThermo::duplMyselfAsSpeciesThermo().

## ◆ MultiSpeciesThermo() [2/2]

 MultiSpeciesThermo ( const MultiSpeciesThermo & b )
Deprecated:
To be removed after Cantera 2.3.

Definition at line 26 of file MultiSpeciesThermo.cpp.

## ◆ operator=()

 MultiSpeciesThermo & operator= ( const MultiSpeciesThermo & b )
Deprecated:
To be removed after Cantera 2.3.

Definition at line 48 of file MultiSpeciesThermo.cpp.

## ◆ duplMyselfAsSpeciesThermo()

 MultiSpeciesThermo * duplMyselfAsSpeciesThermo ( ) const
virtual

Duplication routine for objects derived from MultiSpeciesThermo.

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

Deprecated:
To be removed after Cantera 2.3.

Definition at line 75 of file MultiSpeciesThermo.cpp.

## ◆ install_STIT()

 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

Definition at line 82 of file MultiSpeciesThermo.cpp.

References AssertThrowMsg, and MultiSpeciesThermo::m_speciesLoc.

## ◆ modifySpecies()

 void modifySpecies ( size_t index, shared_ptr< SpeciesThermoInterpType > spec )
virtual

Modify the species thermodynamic property parameterization for a species.

Parameters
 index Index of the species being installed spec Pointer to the SpeciesThermoInterpType object

Definition at line 105 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::m_speciesLoc.

Referenced by ThermoPhase::modifySpecies().

## ◆ 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 137 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::install_STIT().

## ◆ update_one()

 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).

Definition at line 144 of file MultiSpeciesThermo.cpp.

## ◆ update()

 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).

Definition at line 153 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::m_sp, and MultiSpeciesThermo::m_tpoly.

## ◆ minTemp()

 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

Definition at line 192 of file MultiSpeciesThermo.cpp.

## ◆ maxTemp()

 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

Definition at line 203 of file MultiSpeciesThermo.cpp.

## ◆ refPressure()

 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.

Parameters
 k Species Index

Definition at line 214 of file MultiSpeciesThermo.cpp.

## ◆ reportType()

 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

Definition at line 169 of file MultiSpeciesThermo.cpp.

## ◆ 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 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).

Definition at line 178 of file MultiSpeciesThermo.cpp.

## ◆ reportOneHf298()

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

Definition at line 245 of file MultiSpeciesThermo.cpp.

Referenced by ThermoPhase::Hf298SS().

## ◆ modifyOneHf298()

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

Definition at line 255 of file MultiSpeciesThermo.cpp.

Referenced by ThermoPhase::modifyOneHf298SS(), and LatticeSolidPhase::modifyOneHf298SS().

## ◆ resetHf298()

 void resetHf298 ( const size_t k )
virtual

Restore the original heat of formation of one or more species.

Resets changes made by modifyOneHf298(). If the species index is not specified, the heats of formation for all species are restored.

Definition at line 263 of file MultiSpeciesThermo.cpp.

Referenced by ThermoPhase::resetHf298().

 bool ready ( size_t nSpecies )

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

Definition at line 271 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::m_installed.

Referenced by ThermoPhase::initThermo().

## ◆ provideSTIT()

 SpeciesThermoInterpType * provideSTIT ( size_t k )
private

Provide the SpeciesthermoInterpType object.

Parameters
 k species index
Returns
pointer to the SpeciesThermoInterpType object.

Definition at line 225 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::m_sp, and MultiSpeciesThermo::m_speciesLoc.

## ◆ markInstalled()

 void markInstalled ( size_t k )
protected

Mark species k as having its thermodynamic data installed.

Definition at line 283 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::m_installed.

## ◆ VPSSMgr

 friend class VPSSMgr
friend

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

Definition at line 258 of file MultiSpeciesThermo.h.

## ◆ m_sp

 STIT_map m_sp
protected

This is the main data structure, which contains the SpeciesThermoInterpType objects, sorted by the parameterization type.

m_sp[i] is the vector of [species index, STIT] pairs which use parameterization i.

Definition at line 234 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::provideSTIT(), and MultiSpeciesThermo::update().

## ◆ m_tpoly

 tpoly_map m_tpoly
mutableprotected

Temperature polynomials for each thermo parameterization.

Definition at line 237 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::update().

## ◆ m_speciesLoc

 std::map > m_speciesLoc
protected

Map from species index to location within m_sp, such that m_sp[m_speciesLoc[k].first][m_speciesLoc[k].second] is the SpeciesThermoInterpType object for species k.

Definition at line 242 of file MultiSpeciesThermo.h.

## ◆ m_tlow_max

 doublereal m_tlow_max
protected

Maximum value of the lowest temperature.

Definition at line 245 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::minTemp().

## ◆ m_thigh_min

 doublereal m_thigh_min
protected

Minimum value of the highest temperature.

Definition at line 248 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::maxTemp().

## ◆ m_p0

 doublereal m_p0
protected

reference pressure (Pa)

Definition at line 251 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::refPressure().

## ◆ m_installed

 std::vector m_installed
protected

indicates if data for species has been installed

Definition at line 254 of file MultiSpeciesThermo.h.