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Class that handles the calculation of standard state thermo properties for a set of species belonging to a single phase in a completely general but slow way. More...

#include <VPSSMgr_General.h>

Inheritance diagram for VPSSMgr_General:
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Collaboration diagram for VPSSMgr_General:
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Public Member Functions

 VPSSMgr_General (VPStandardStateTP *vp_ptr, SpeciesThermo *spth)
 Constructor. More...
 
 VPSSMgr_General (const VPSSMgr_General &right)
 Copy Constructor. More...
 
VPSSMgr_Generaloperator= (const VPSSMgr_General &right)
 Assignment operator. More...
 
virtual VPSSMgrduplMyselfAsVPSSMgr () const
 Duplication routine for objects which derive from VPSSMgr. More...
 
virtual PDSScreateInstallPDSS (size_t k, const XML_Node &speciesNode, const XML_Node *const phaseNode_ptr)
 Factory routine for the creation of PDSS objects that are then internally registered with this VPSSMgr object. More...
 
virtual PDSS_enumType reportPDSSType (int index=-1) const
 This utility function reports the type of parameterization used for the species with index number index. More...
 
virtual VPSSMgr_enumType reportVPSSMgrType () const
 This utility function reports the type of manager for the calculation of ss properties. More...
 
virtual void initAllPtrs (VPStandardStateTP *vp_ptr, SpeciesThermo *sp_ptr)
 Initialize the internal shallow pointers in this object. More...
 
- Public Member Functions inherited from VPSSMgr
 VPSSMgr (VPStandardStateTP *vptp_ptr, SpeciesThermo *spth=0)
 Constructor. More...
 
virtual ~VPSSMgr ()
 Destructor. More...
 
 VPSSMgr (const VPSSMgr &right)
 Copy Constructor. More...
 
VPSSMgroperator= (const VPSSMgr &right)
 Assignment operator. More...
 
virtual void getStandardChemPotentials (doublereal *mu) const
 Get the array of chemical potentials at unit activity. More...
 
virtual void getGibbs_RT (doublereal *grt) const
 Get the nondimensional Gibbs functions for the species at their standard states of solution at the current T and P of the solution. More...
 
virtual void getEnthalpy_RT (doublereal *hrt) const
 Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution. More...
 
const vector_fpenthalpy_RT () const
 Return a reference to a vector of the molar enthalpies of the species in their standard states. More...
 
virtual void getEntropy_R (doublereal *sr) const
 Get the array of nondimensional Enthalpy functions for the standard state species at the current T and P of the solution. More...
 
const vector_fpentropy_R () const
 Return a reference to a vector of the entropies of the species. More...
 
virtual void getIntEnergy_RT (doublereal *urt) const
 Returns the vector of nondimensional internal Energies of the standard state at the current temperature and pressure of the solution for each species. More...
 
virtual void getCp_R (doublereal *cpr) const
 Get the nondimensional Heat Capacities at constant pressure for the standard state of the species at the current T and P. More...
 
const vector_fpcp_R () const
 Return a reference to a vector of the constant pressure heat capacities of the species. More...
 
virtual void getStandardVolumes (doublereal *vol) const
 Get the molar volumes of each species in their standard states at the current T and P of the solution. More...
 
virtual const vector_fpgetStandardVolumes () const
 
const vector_fpstandardVolumes () const
 Return a reference to a vector of the species standard molar volumes. More...
 
virtual void getEnthalpy_RT_ref (doublereal *hrt) const
 
virtual void getGibbs_RT_ref (doublereal *grt) const
 
const vector_fpGibbs_RT_ref () const
 Return a reference to the vector of Gibbs free energies of the species. More...
 
virtual void getEntropy_R_ref (doublereal *er) const
 
virtual void getCp_R_ref (doublereal *cpr) const
 
virtual void getStandardVolumes_ref (doublereal *vol) const
 Get the molar volumes of the species reference states at the current T and P_ref of the solution. 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 the standard state. More...
 
void initLengths ()
 Initialize the lengths within the object. More...
 
void installSTSpecies (size_t k, const XML_Node &speciesNode, const XML_Node *phaseNode_ptr)
 Install specific content for species k in the reference-state thermodynamic SpeciesManager object. More...
 
virtual void setState_TP (doublereal T, doublereal P)
 Set the temperature (K) and pressure (Pa) More...
 
virtual void setState_T (doublereal T)
 Set the temperature (K) More...
 
virtual void setState_P (doublereal P)
 Set the pressure (Pa) More...
 
doublereal temperature () const
 Return the temperature stored in the object. More...
 
doublereal pressure () const
 Return the pressure stored in the object. More...
 
SpeciesThermoSpeciesThermoMgr ()
 Return the pointer to the reference-state Thermo calculator SpeciesThermo object. More...
 
virtual void updateStandardStateThermo ()
 Updates the internal standard state thermodynamic vectors at the current T and P of the solution. More...
 
virtual void updateRefStateThermo () const
 Updates the internal reference state thermodynamic vectors at the current T of the solution and the reference pressure. More...
 

Protected Member Functions

Properties of the Standard State of the Species in the Solution

Within VPStandardStateTP, these properties are calculated via a common routine, _updateStandardStateThermo(), which must be overloaded in inherited objects. The values are cached within this object, and are not recalculated unless the temperature or pressure changes.

virtual void _updateStandardStateThermo ()
 Updates the standard state thermodynamic functions at the current T and P of the solution. More...
 
virtual void _updateRefStateThermo () const
 Updates the reference state thermodynamic functions at the current T of the solution and the reference pressure. More...
 
Thermodynamic Values for the Species Reference States

There are also temporary variables for holding the species reference- state values of Cp, H, S, and V at the last temperature and reference pressure called. These functions are not recalculated if a new call is made using the previous temperature. All calculations are done within the routine _updateRefStateThermo().

virtual void getGibbs_ref (doublereal *g) const
 
Initialization Methods - For Internal use

The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see importPhase.

virtual void initThermo ()
 
virtual void initThermoXML (XML_Node &phaseNode, const std::string &id)
 Finalize the thermo after all species have been entered. More...
 
- Protected Member Functions inherited from VPSSMgr

Private Member Functions

PDSSreturnPDSS_ptr (size_t k, const XML_Node &speciesNode, const XML_Node *const phaseNode_ptr, bool &doST)
 Local factory routine for the creation of PDSS objects. More...
 

Private Attributes

std::vector< PDSS * > m_PDSS_ptrs
 Shallow pointers containing the PDSS objects for the species in this phase. More...
 

Additional Inherited Members

- Protected Attributes inherited from VPSSMgr
size_t m_kk
 Number of species in the phase. More...
 
VPStandardStateTPm_vptp_ptr
 Variable pressure ThermoPhase object. More...
 
SpeciesThermom_spthermo
 Pointer to reference state thermo calculator. More...
 
doublereal m_tlast
 The last temperature at which the standard state thermodynamic properties were calculated at. More...
 
doublereal m_plast
 The last pressure at which the Standard State thermodynamic properties were calculated at. More...
 
doublereal m_p0
 
doublereal m_minTemp
 minimum temperature for the standard state calculations More...
 
doublereal m_maxTemp
 maximum temperature for the standard state calculations More...
 
bool m_useTmpRefStateStorage
 
vector_fp m_h0_RT
 
vector_fp m_cp0_R
 Vector containing the species reference constant pressure heat capacities at T = m_tlast and P = p_ref. More...
 
vector_fp m_g0_RT
 Vector containing the species reference Gibbs functions at T = m_tlast and P = p_ref. More...
 
vector_fp m_s0_R
 Vector containing the species reference entropies at T = m_tlast and P = p_ref. More...
 
vector_fp m_V0
 Vector containing the species reference molar volumes. More...
 
bool m_useTmpStandardStateStorage
 
vector_fp m_hss_RT
 Vector containing the species Standard State enthalpies at T = m_tlast and P = m_plast. More...
 
vector_fp m_cpss_R
 Vector containing the species Standard State constant pressure heat capacities at T = m_tlast and P = m_plast. More...
 
vector_fp m_gss_RT
 Vector containing the species Standard State Gibbs functions at T = m_tlast and P = m_plast. More...
 
vector_fp m_sss_R
 Vector containing the species Standard State entropies at T = m_tlast and P = m_plast. More...
 
vector_fp m_Vss
 Vector containing the species standard state volumes at T = m_tlast and P = m_plast. More...
 
vector_fp mPDSS_h0_RT
 species reference enthalpies - used by individual PDSS objects More...
 
vector_fp mPDSS_cp0_R
 species reference heat capacities - used by individual PDSS objects More...
 
vector_fp mPDSS_g0_RT
 species reference Gibbs free energies - used by individual PDSS objects More...
 
vector_fp mPDSS_s0_R
 species reference entropies - used by individual PDSS objects More...
 
vector_fp mPDSS_V0
 species reference state molar Volumes - used by individual PDSS objects More...
 
vector_fp mPDSS_hss_RT
 species standard state enthalpies - used by individual PDSS objects More...
 
vector_fp mPDSS_cpss_R
 species standard state heat capacities - used by individual PDSS objects More...
 
vector_fp mPDSS_gss_RT
 species standard state Gibbs free energies - used by individual PDSS objects More...
 
vector_fp mPDSS_sss_R
 species standard state entropies - used by individual PDSS objects More...
 
vector_fp mPDSS_Vss
 species standard state molar Volumes - used by individual PDSS objects More...
 

Detailed Description

Class that handles the calculation of standard state thermo properties for a set of species belonging to a single phase in a completely general but slow way.

This class manages the calculation of standard state thermo properties for a set of species belonging to a single phase in a completely general but slow way. The way this does this is to call the underlying PDSS routines one at a time for every species.

Definition at line 33 of file VPSSMgr_General.h.

Constructor & Destructor Documentation

VPSSMgr_General ( VPStandardStateTP vp_ptr,
SpeciesThermo spth 
)

Constructor.

Parameters
vp_ptrPointer to the owning VPStandardStateTP object for the phase. It's a requirement that this be already malloced.
spthPointer to the SpeciesThermo object for the phase. It's a requirement that this be already malloced.

Definition at line 32 of file VPSSMgr_General.cpp.

References VPSSMgr::m_useTmpRefStateStorage, and VPSSMgr::m_useTmpStandardStateStorage.

Referenced by VPSSMgr_General::duplMyselfAsVPSSMgr().

VPSSMgr_General ( const VPSSMgr_General right)

Copy Constructor.

Definition at line 43 of file VPSSMgr_General.cpp.

References VPSSMgr::m_useTmpRefStateStorage, and VPSSMgr::m_useTmpStandardStateStorage.

Member Function Documentation

VPSSMgr_General & operator= ( const VPSSMgr_General right)

Assignment operator.

Definition at line 51 of file VPSSMgr_General.cpp.

References VPSSMgr::m_kk, VPSSMgr_General::m_PDSS_ptrs, VPSSMgr::m_vptp_ptr, and VPSSMgr::operator=().

VPSSMgr * duplMyselfAsVPSSMgr ( ) const
virtual

Duplication routine for objects which derive from VPSSMgr.

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

Reimplemented from VPSSMgr.

Definition at line 70 of file VPSSMgr_General.cpp.

References VPSSMgr_General::VPSSMgr_General().

void _updateStandardStateThermo ( )
protectedvirtual

Updates the standard state thermodynamic functions at the current T and P of the solution.

If m_useTmpStandardStateStorage is true, this function must be called for every call to functions in this class. It checks to see whether the temperature or pressure has changed and thus the ss thermodynamics functions for all of the species must be recalculated.

This function is responsible for updating the following internal members, when m_useTmpStandardStateStorage is true.

  • m_hss_RT;
  • m_cpss_R;
  • m_gss_RT;
  • m_sss_R;
  • m_Vss

If m_useTmpStandardStateStorage is not true, this function may be required to be called by child classes to update internal member data.

Note, the base class implementation will throw an error. It must be reimplemented in derived classes.

Underscore updates never check for the state of the system They just do the calculation.

Reimplemented from VPSSMgr.

Definition at line 103 of file VPSSMgr_General.cpp.

References PDSS::cp_R(), PDSS::enthalpy_RT(), PDSS::entropy_R(), VPSSMgr::m_cpss_R, VPSSMgr::m_gss_RT, VPSSMgr::m_hss_RT, VPSSMgr::m_kk, VPSSMgr_General::m_PDSS_ptrs, VPSSMgr::m_plast, VPSSMgr::m_sss_R, VPSSMgr::m_tlast, VPSSMgr::m_Vss, PDSS::molarVolume(), and PDSS::setState_TP().

void _updateRefStateThermo ( ) const
protectedvirtual

Updates the reference state thermodynamic functions at the current T of the solution and the reference pressure.

Underscore updates never check for the state of the system They just do the calculation.

Reimplemented from VPSSMgr.

Definition at line 88 of file VPSSMgr_General.cpp.

References PDSS::cp_R_ref(), PDSS::enthalpy_RT_ref(), PDSS::entropy_R_ref(), VPSSMgr::m_cp0_R, VPSSMgr::m_g0_RT, VPSSMgr::m_h0_RT, VPSSMgr::m_kk, VPSSMgr_General::m_PDSS_ptrs, VPSSMgr::m_plast, VPSSMgr::m_s0_R, VPSSMgr::m_tlast, VPSSMgr::m_useTmpRefStateStorage, VPSSMgr::m_V0, PDSS::molarVolume_ref(), and PDSS::setState_TP().

void getGibbs_ref ( doublereal *  g) const
protectedvirtual

Returns the vector of the Gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species. units = J/kmol

Parameters
gOutput vector contain the Gibbs free energies of the reference state of the species length = m_kk, units = J/kmol.

Reimplemented from VPSSMgr.

Definition at line 121 of file VPSSMgr_General.cpp.

References PDSS::enthalpy_RT_ref(), PDSS::entropy_R_ref(), Cantera::GasConstant, VPSSMgr::m_g0_RT, VPSSMgr::m_kk, VPSSMgr_General::m_PDSS_ptrs, VPSSMgr::m_plast, VPSSMgr::m_tlast, VPSSMgr::m_useTmpRefStateStorage, Cantera::scale(), and PDSS::setState_TP().

void initThermo ( )
protectedvirtual

Initialize the object

This method is provided to allow subclasses to perform any initialization required after all species have been added. For example, it might be used to resize internal work arrays that must have an entry for each species. The base class implementation does nothing, and subclasses that do not require initialization do not need to overload this method. When importing a CTML phase description, this method is called just prior to returning from function importPhase().

Reimplemented from VPSSMgr.

Definition at line 116 of file VPSSMgr_General.cpp.

References VPSSMgr::initLengths().

void initThermoXML ( XML_Node phaseNode,
const std::string &  id 
)
protectedvirtual

Finalize the thermo after all species have been entered.

This function is the LAST initialization routine to be called. It's called after createInstallPDSS() has been called for each species in the phase, and after initThermo() has been called. It's called via an inner-to-outer onion shell like manner.

In this routine, we currently calculate the reference pressure, the minimum and maximum temperature for the applicability of the thermo formulation.

Parameters
phaseNodeReference to the phaseNode XML node.
idID of the phase.

Reimplemented from VPSSMgr.

Definition at line 138 of file VPSSMgr_General.cpp.

References VPSSMgr::initThermoXML().

PDSS * returnPDSS_ptr ( size_t  k,
const XML_Node speciesNode,
const XML_Node *const  phaseNode_ptr,
bool &  doST 
)
private

Local factory routine for the creation of PDSS objects.

This routine is specific to the VPSSMgr_General object. It will create a PDSS object for species k, by searching and querying for the "standardState" XML node in the standard state description of the species. If this XML node doesn't exist, it will assume that the standard state is an ideal gas. It decides on the attribute, "model", what PDSS object to create.

Parameters
speciesNodeXML node for the standard state of the species
kSpecies number
phaseNode_ptrpointer to the phase XML node
doSToutput variable indicating whether the instantiation has resulted in a SpeciesThermo object being created and registered with the SpeciesThermo manager class.
Returns
Returns the pointer to a malloced PDSS object

Definition at line 144 of file VPSSMgr_General.cpp.

References XML_Node::attrib(), XML_Node::findByName(), GeneralSpeciesThermo::installPDSShandler(), VPSSMgr::installSTSpecies(), VPSSMgr::m_spthermo, VPSSMgr::m_useTmpRefStateStorage, and VPSSMgr::m_vptp_ptr.

Referenced by VPSSMgr_General::createInstallPDSS().

PDSS * createInstallPDSS ( size_t  k,
const XML_Node speciesNode,
const XML_Node *const  phaseNode_ptr 
)
virtual

Factory routine for the creation of PDSS objects that are then internally registered with this VPSSMgr object.

This function sets up the internal data within this object for handling the calculation of the standard state for the species.

This routine will create a PDSS object for species k, by searching and querying for the "standardState" XML node in the standard state description of the species. It will then store the object's pointer in a vector of pointers, and it will own the object.

Parameters
kSpecies number
speciesNodeXML node for the standard state of the species
phaseNode_ptrpointer to the phase XML node
Returns
Returns the pointer to the malloced PDSS object

Reimplemented from VPSSMgr.

Definition at line 209 of file VPSSMgr_General.cpp.

References VPSSMgr::m_kk, VPSSMgr::m_maxTemp, VPSSMgr::m_minTemp, VPSSMgr::m_p0, VPSSMgr_General::m_PDSS_ptrs, PDSS::maxTemp(), PDSS::minTemp(), PDSS::refPressure(), and VPSSMgr_General::returnPDSS_ptr().

PDSS_enumType reportPDSSType ( int  index = -1) const
virtual

This utility function reports the type of parameterization used for the species with index number index.

The following methods are used in the process of reporting various states and attributes

Parameters
indexSpecies index

Reimplemented from VPSSMgr.

Definition at line 229 of file VPSSMgr_General.cpp.

References VPSSMgr_General::m_PDSS_ptrs.

VPSSMgr_enumType reportVPSSMgrType ( ) const
virtual

This utility function reports the type of manager for the calculation of ss properties.

Returns
Returns an enum type called VPSSMgr_enumType, which is a list of the known VPSSMgr objects

Reimplemented from VPSSMgr.

Definition at line 234 of file VPSSMgr_General.cpp.

References Cantera::cVPSSMGR_GENERAL.

void initAllPtrs ( VPStandardStateTP vp_ptr,
SpeciesThermo sp_ptr 
)
virtual

Initialize the internal shallow pointers in this object.

There are a bunch of internal shallow pointers that point to the owning VPStandardStateTP and SpeciesThermo objects. This function reinitializes them. This function is called like an onion.

Parameters
vp_ptrPointer to the VPStandardStateTP standard state
sp_ptrPointer to the SpeciesThermo standard state

Reimplemented from VPSSMgr.

Definition at line 75 of file VPSSMgr_General.cpp.

References VPSSMgr::initAllPtrs(), VPSSMgr::m_kk, VPSSMgr_General::m_PDSS_ptrs, and VPSSMgr::m_vptp_ptr.

Member Data Documentation

std::vector<PDSS*> m_PDSS_ptrs
private

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