Cantera  2.4.0
Public Member Functions | Protected Types | Protected Member Functions | Protected Attributes | Private Member Functions | List of all members

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

#include <MultiSpeciesThermo.h>

Public Member Functions

 MultiSpeciesThermo ()
 Constructor. More...
 
 MultiSpeciesThermo (const MultiSpeciesThermo &b)=delete
 
MultiSpeciesThermooperator= (const MultiSpeciesThermo &b)=delete
 
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...
 
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_single (size_t k, double T, double *cp_R, double *h_RT, double *s_R) const
 Like update_one, but without applying offsets to the output pointers. 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...
 
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, 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
 

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.

Constructor & Destructor Documentation

◆ MultiSpeciesThermo()

Constructor.

Definition at line 19 of file MultiSpeciesThermo.cpp.

Member Function Documentation

◆ install_STIT()

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

Install a new species thermodynamic property parameterization for one species.

Parameters
indexIndex of the species being installed
stitPointer to the SpeciesThermoInterpType object This will set up the thermo for one species

Definition at line 26 of file MultiSpeciesThermo.cpp.

References AssertThrowMsg, and MultiSpeciesThermo::m_speciesLoc.

Referenced by ThermoPhase::addSpecies(), and VPStandardStateTP::installPDSS().

◆ modifySpecies()

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

Modify the species thermodynamic property parameterization for a species.

Parameters
indexIndex of the species being installed
specPointer to the SpeciesThermoInterpType object

Definition at line 49 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::m_speciesLoc.

Referenced by ThermoPhase::modifySpecies().

◆ 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
kspecies index
TTemperature (Kelvin)
cp_RVector of Dimensionless heat capacities. (length m_kk).
h_RTVector of Dimensionless enthalpies. (length m_kk).
s_RVector of Dimensionless entropies. (length m_kk).
Deprecated:
Use update_single() instead. To be removed after Cantera 2.4.

Definition at line 81 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::provideSTIT(), SpeciesThermoInterpType::updatePropertiesTemp(), and Cantera::warn_deprecated().

◆ update_single()

void update_single ( size_t  k,
double  T,
double *  cp_R,
double *  h_RT,
double *  s_R 
) const
virtual

Like update_one, but without applying offsets to the output pointers.

Parameters
kspecies index
TTemperature (Kelvin)
cp_RDimensionless heat capacity
h_RTDimensionless enthalpy
s_RDimensionless entropy

Definition at line 92 of file MultiSpeciesThermo.cpp.

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

◆ 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
TTemperature (Kelvin)
cp_RVector of Dimensionless heat capacities. (length m_kk).
h_RTVector of Dimensionless enthalpies. (length m_kk).
s_RVector of Dimensionless entropies. (length m_kk).

Definition at line 101 of file MultiSpeciesThermo.cpp.

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

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), MaskellSolidSolnPhase::_updateThermo(), ConstDensityThermo::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), IdealGasPhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), and LatticePhase::_updateThermo().

◆ 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
kSpecies index

Definition at line 140 of file MultiSpeciesThermo.cpp.

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

Referenced by ThermoPhase::minTemp().

◆ 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
kSpecies Index

Definition at line 151 of file MultiSpeciesThermo.cpp.

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

Referenced by ThermoPhase::maxTemp().

◆ 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
kSpecies Index

Definition at line 162 of file MultiSpeciesThermo.cpp.

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

Referenced by ThermoPhase::refPressure().

◆ 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
indexSpecies index

Definition at line 117 of file MultiSpeciesThermo.cpp.

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

◆ 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
indexSpecies index
typeInteger type of the standard type
cVector of coefficients used to set the parameters for the standard state.
minTempoutput - Minimum temperature
maxTempoutput - Maximum temperature
refPressureoutput - reference pressure (Pa).

Definition at line 126 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
kspecies index
Returns
the current value of the Heat of Formation at 298K and 1 bar

Definition at line 193 of file MultiSpeciesThermo.cpp.

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

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
kIndex of the species
Hf298NewSpecify the new value of the Heat of Formation at 298K and 1 bar. units = J/kmol.

Definition at line 203 of file MultiSpeciesThermo.cpp.

References SpeciesThermoInterpType::modifyOneHf298(), and MultiSpeciesThermo::provideSTIT().

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 211 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::provideSTIT(), and SpeciesThermoInterpType::resetHf298().

Referenced by ThermoPhase::resetHf298().

◆ ready()

bool ready ( size_t  nSpecies)

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

Definition at line 219 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::m_installed.

Referenced by ThermoPhase::initThermo().

◆ provideSTIT()

SpeciesThermoInterpType * provideSTIT ( size_t  k)
private

◆ markInstalled()

void markInstalled ( size_t  k)
protected

Mark species k as having its thermodynamic data installed.

Definition at line 231 of file MultiSpeciesThermo.cpp.

References MultiSpeciesThermo::m_installed.

Member Data Documentation

◆ 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 226 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 229 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::update().

◆ m_speciesLoc

std::map<size_t, std::pair<int, size_t> > 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 234 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::install_STIT(), MultiSpeciesThermo::modifySpecies(), and MultiSpeciesThermo::provideSTIT().

◆ m_tlow_max

doublereal m_tlow_max
protected

Maximum value of the lowest temperature.

Definition at line 237 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 240 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::maxTemp().

◆ m_p0

doublereal m_p0
protected

reference pressure (Pa)

Definition at line 243 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::refPressure().

◆ m_installed

std::vector<bool> m_installed
protected

indicates if data for species has been installed

Definition at line 246 of file MultiSpeciesThermo.h.

Referenced by MultiSpeciesThermo::markInstalled(), and MultiSpeciesThermo::ready().


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