Derived class for pressure dependent standard states of an ideal gas species. More...

#include <PDSS_IonsFromNeutral.h>

Inheritance diagram for PDSS_IonsFromNeutral:

Collaboration diagram for PDSS_IonsFromNeutral:

Public Member Functions
Constructors
	PDSS_IonsFromNeutral (VPStandardStateTP *tp, size_t spindex)
	Constructor. More...

	PDSS_IonsFromNeutral (VPStandardStateTP *tp, size_t spindex, const std::string &inputFile, const std::string &id="")
	Constructor that initializes the object by examining the input file of the ThermoPhase object. More...

	PDSS_IonsFromNeutral (VPStandardStateTP *vptp_ptr, size_t spindex, const XML_Node &speciesNode, const XML_Node &phaseRef, bool spInstalled)
	Constructor that initializes the object by examining the input file of the ThermoPhase object. More...

	PDSS_IonsFromNeutral (const PDSS_IonsFromNeutral &b)

PDSS_IonsFromNeutral &	operator= (const PDSS_IonsFromNeutral &b)

virtual PDSS *	duplMyselfAsPDSS () const
	Duplication routine for objects which inherit from PDSS. More...

virtual void	initAllPtrs (VPStandardStateTP vptp_ptr, VPSSMgr vpssmgr_ptr, MultiSpeciesThermo *spthermo_ptr)
	Initialize or Reinitialize all shallow pointers in the object. More...

Molar Thermodynamic Properties of the Species Standard State in the Solution
virtual doublereal	enthalpy_RT () const
	Return the standard state molar enthalpy divided by RT. More...

virtual doublereal	intEnergy_mole () const
	Return the molar internal Energy in units of J kmol-1. More...

virtual doublereal	entropy_R () const
	Return the standard state entropy divided by RT. More...

virtual doublereal	gibbs_RT () const
	Return the molar Gibbs free energy divided by RT. More...

virtual doublereal	cp_R () const
	Return the molar const pressure heat capacity divided by RT. More...

virtual doublereal	molarVolume () const
	Return the molar volume at standard state. More...

virtual doublereal	density () const
	Return the standard state density at standard state. More...

Properties of the Reference State of the Species in the Solution
virtual doublereal	gibbs_RT_ref () const
	Return the molar Gibbs free energy divided by RT at reference pressure. More...

virtual doublereal	enthalpy_RT_ref () const
	Return the molar enthalpy divided by RT at reference pressure. More...

virtual doublereal	entropy_R_ref () const
	Return the molar entropy divided by R at reference pressure. More...

virtual doublereal	cp_R_ref () const
	Return the molar heat capacity divided by R at reference pressure. More...

virtual doublereal	molarVolume_ref () const
	Return the molar volume at reference pressure. More...

Mechanical Equation of State Properties
virtual void	setTemperature (doublereal temp)
	Set the internal temperature. More...

virtual doublereal	temperature () const
	Return the current stored temperature. More...

virtual void	setState_TP (doublereal temp, doublereal pres)
	Set the internal temperature and pressure. More...

virtual void	setState_TR (doublereal temp, doublereal rho)
	Set the internal temperature and density. More...

Initialization of the Object
void	constructPDSSFile (VPStandardStateTP *vptp_ptr, size_t spindex, const std::string &inputFile, const std::string &id)
	Initialization of a PDSS object using an input XML file. More...

void	constructPDSSXML (VPStandardStateTP *vptp_ptr, size_t spindex, const XML_Node &speciesNode, const XML_Node &phaseNode, const std::string &id)
	Initialization of a PDSS object using an XML tree. More...

virtual void	initThermo ()
	Initialization routine for all of the shallow pointers. More...

Public Member Functions inherited from PDSS_Nondimensional
virtual doublereal	enthalpy_mole () const
	Return the molar enthalpy in units of J kmol-1. More...

virtual doublereal	entropy_mole () const
	Return the molar entropy in units of J kmol-1 K-1. More...

virtual doublereal	gibbs_mole () const
	Return the molar Gibbs free energy in units of J kmol-1. More...

virtual doublereal	cp_mole () const
	Return the molar const pressure heat capacity in units of J kmol-1 K-1. More...

Public Member Functions inherited from PDSS
	PDSS ()
	Empty Constructor. More...

	PDSS (VPStandardStateTP *tp, size_t spindex)
	Constructor that initializes the object by examining the XML entries from the ThermoPhase object. More...

	PDSS (const PDSS &b)

PDSS &	operator= (const PDSS &b)

virtual	~PDSS ()

PDSS_enumType	reportPDSSType () const
	Returns the type of the standard state parameterization. More...

virtual doublereal	cv_mole () const
	Return the molar const volume heat capacity in units of J kmol-1 K-1. More...

virtual doublereal	enthalpyDelp_mole () const
	Get the difference in the standard state enthalpy between the current pressure and the reference pressure, p0. More...

virtual doublereal	entropyDelp_mole () const
	Get the difference in the standard state entropy between the current pressure and the reference pressure, p0. More...

virtual doublereal	gibbsDelp_mole () const
	Get the difference in the standard state Gibbs free energy between the current pressure and the reference pressure, p0. More...

virtual doublereal	cpDelp_mole () const
	Get the difference in standard state heat capacity between the current pressure and the reference pressure, p0. More...

doublereal	refPressure () const
	Return the reference pressure for this phase. More...

doublereal	minTemp () const
	return the minimum temperature More...

doublereal	maxTemp () const
	return the minimum temperature More...

virtual doublereal	pressure () const
	Returns the pressure (Pa) More...

virtual void	setPressure (doublereal pres)
	Sets the pressure in the object. More...

virtual doublereal	thermalExpansionCoeff () const
	Return the volumetric thermal expansion coefficient. Units: 1/K. More...

virtual doublereal	critTemperature () const
	critical temperature More...

virtual doublereal	critPressure () const
	critical pressure More...

virtual doublereal	critDensity () const
	critical density More...

virtual doublereal	satPressure (doublereal T)
	saturation pressure More...

doublereal	molecularWeight () const
	Return the molecular weight of the species in units of kg kmol-1. More...

void	setMolecularWeight (doublereal mw)
	Set the molecular weight of the species. More...

virtual void	initThermoXML (const XML_Node &phaseNode, const std::string &id)
	Initialization routine for the PDSS object based on the phaseNode. More...

virtual void	reportParams (size_t &kindex, 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, index. More...

Public Attributes
size_t	numMult_
	Number of neutral molecule species that make up the stoichiometric vector for this species, in terms of calculating thermodynamic functions. More...

std::vector< size_t >	idNeutralMoleculeVec
	Vector of species indices in the neutral molecule ThermoPhase. More...

vector_fp	factorVec
	Stoichiometric coefficient for this species using the Neutral Molecule Species in the vector idNeutralMoleculeVec. More...

bool	add2RTln2_
	Add 2RTln2 to the entropy and Gibbs free energies for this species. More...

vector_fp	tmpNM
	Vector of length equal to the number of species in the neutral molecule phase. More...

int	specialSpecies_
	True if this species is the special species. More...

Protected Attributes
const ThermoPhase *	neutralMoleculePhase_
	Pointer to the Neutral Molecule ThermoPhase object. More...

Protected Attributes inherited from PDSS
PDSS_enumType	m_pdssType
	Enumerated type describing the type of the PDSS object. More...

doublereal	m_temp
	Current temperature used by the PDSS object. More...

doublereal	m_pres
	State of the system - pressure. More...

doublereal	m_p0
	Reference state pressure of the species. More...

doublereal	m_minTemp
	Minimum temperature. More...

doublereal	m_maxTemp
	Maximum temperature. More...

VPStandardStateTP *	m_tp
	ThermoPhase which this species belongs to. More...

VPSSMgr *	m_vpssmgr_ptr
	Pointer to the VPSS manager for this object. More...

doublereal	m_mw
	Molecular Weight of the species. More...

size_t	m_spindex
	Species index in the ThermoPhase corresponding to this species. More...

MultiSpeciesThermo *	m_spthermo
	Pointer to the species thermodynamic property manager. More...

doublereal *	m_h0_RT_ptr
	Reference state enthalpy divided by RT. More...

doublereal *	m_cp0_R_ptr
	Reference state heat capacity divided by R. More...

doublereal *	m_s0_R_ptr
	Reference state entropy divided by R. More...

doublereal *	m_g0_RT_ptr
	Reference state Gibbs free energy divided by RT. More...

doublereal *	m_V0_ptr
	Reference state molar volume (m3 kg-1) More...

doublereal *	m_hss_RT_ptr
	Standard state enthalpy divided by RT. More...

doublereal *	m_cpss_R_ptr
	Standard state heat capacity divided by R. More...

doublereal *	m_sss_R_ptr
	Standard state entropy divided by R. More...

doublereal *	m_gss_RT_ptr
	Standard state Gibbs free energy divided by RT. More...

doublereal *	m_Vss_ptr
	Standard State molar volume (m3 kg-1) More...

Detailed Description

Derived class for pressure dependent standard states of an ideal gas species.

Attention: This class currently does not have any test cases or examples. Its implementation may be incomplete, and future changes to Cantera may unexpectedly cause this class to stop working. If you use this class, please consider contributing examples or test cases. In the absence of new tests or examples, this class may be deprecated and removed in a future version of Cantera. See https://github.com/Cantera/cantera/issues/267 for additional information.

This class is for a single Ideal Gas species.

Definition at line 35 of file PDSS_IonsFromNeutral.h.

Constructor & Destructor Documentation

◆ PDSS_IonsFromNeutral() [1/3]

PDSS_IonsFromNeutral	(	VPStandardStateTP *	tp,
		size_t	spindex
	)

Constructor.

Parameters

tp	Pointer to the ThermoPhase object pertaining to the phase
spindex	Species index of the species in the phase

Definition at line 19 of file PDSS_IonsFromNeutral.cpp.

References PDSS::m_pdssType.

Referenced by PDSS_IonsFromNeutral::duplMyselfAsPDSS().

◆ PDSS_IonsFromNeutral() [2/3]

PDSS_IonsFromNeutral	(	VPStandardStateTP *	tp,
		size_t	spindex,
		const std::string &	inputFile,
		const std::string &	id = `""`
	)

Constructor that initializes the object by examining the input file of the ThermoPhase object.

This function calls the constructPDSSFile member function.

Parameters

tp	Pointer to the ThermoPhase object pertaining to the phase
spindex	Species index of the species in the phase
inputFile	String name of the input file
id	String name of the phase in the input file. The default is the empty string, in which case the first phase in the file is used.

Deprecated:: To be removed after Cantera 2.3.

Definition at line 29 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::constructPDSSFile(), PDSS::m_pdssType, and Cantera::warn_deprecated().

◆ PDSS_IonsFromNeutral() [3/3]

PDSS_IonsFromNeutral	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const XML_Node &	speciesNode,
		const XML_Node &	phaseRef,
		bool	spInstalled
	)

Constructor that initializes the object by examining the input file of the ThermoPhase object.

This function calls the constructPDSSXML member function.

Parameters

vptp_ptr	Pointer to the ThermoPhase object pertaining to the phase
spindex	Species index of the species in the phase
speciesNode	Reference to the species XML tree.
phaseRef	Reference to the XML tree containing the phase information.
spInstalled	Boolean indicating whether the species is installed yet or not.

Definition at line 43 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::constructPDSSXML(), and PDSS::m_pdssType.

Member Function Documentation

◆ duplMyselfAsPDSS()

PDSS * duplMyselfAsPDSS ( ) const

virtual

Duplication routine for objects which inherit from PDSS.

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

Returns: A pointer to the base PDSS object type

Deprecated:: To be removed after Cantera 2.3 for all classes derived from PDSS.

Reimplemented from PDSS.

Definition at line 90 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::PDSS_IonsFromNeutral().

◆ initAllPtrs()

void initAllPtrs	(	VPStandardStateTP *	vptp_ptr,
		VPSSMgr *	vpssmgr_ptr,
		MultiSpeciesThermo *	spthermo_ptr
	)

virtual

Initialize or Reinitialize all shallow pointers in the object.

This command is called to reinitialize all shallow pointers in the object. It's needed for the duplicator capability

Parameters

vptp_ptr	Pointer to the Variable pressure ThermoPhase object
vpssmgr_ptr	Pointer to the variable pressure standard state calculator for this phase
spthermo_ptr	Pointer to the optional MultiSpeciesThermo object that will handle the calculation of the reference state thermodynamic coefficients.

Deprecated:: To be removed after Cantera 2.3 for all classes derived from PDSS.

Reimplemented from PDSS.

Definition at line 95 of file PDSS_IonsFromNeutral.cpp.

References PDSS::initAllPtrs(), PDSS_IonsFromNeutral::neutralMoleculePhase_, and IonsFromNeutralVPSSTP::neutralMoleculePhase_.

◆ enthalpy_RT()

doublereal enthalpy_RT ( ) const

virtual

Return the standard state molar enthalpy divided by RT.

Returns: The dimensionless species standard state enthalpy divided at the current temperature and pressure.

Reimplemented from PDSS.

Definition at line 194 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, ThermoPhase::getEnthalpy_RT(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ intEnergy_mole()

doublereal intEnergy_mole ( ) const

virtual

Return the molar internal Energy in units of J kmol-1.

Returns: The species standard state internal Energy in J kmol-1 at the current temperature and pressure.

Reimplemented from PDSS.

Definition at line 205 of file PDSS_IonsFromNeutral.cpp.

References Cantera::GasConstant, PDSS::m_h0_RT_ptr, PDSS::m_spindex, and PDSS::m_temp.

◆ entropy_R()

doublereal entropy_R ( ) const

virtual

Return the standard state entropy divided by RT.

Returns: The species standard state entropy divided by RT at the current temperature and pressure.

Reimplemented from PDSS.

Definition at line 210 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getEntropy_R(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ gibbs_RT()

doublereal gibbs_RT ( ) const

virtual

Return the molar Gibbs free energy divided by RT.

Returns: The species standard state Gibbs free energy divided by RT at the current temperature and pressure.

\[ \frac{\mu^o_k}{RT} = \sum_{m}{ \alpha_{m , k} \frac{\mu^o_{m}}{RT}} + ( 1 - \delta_{k,sp}) 2.0 \ln{2.0} \]

m is the neutral molecule species index. \( \alpha_{m , k} \) is the stoiciometric coefficient for the neutral molecule, m, that creates the thermodynamics for the ionic species k. A factor \( 2.0 \ln{2.0} \) is added to all ions except for the species ionic species, which in this case is the single anion species, with species index sp.

Reimplemented from PDSS.

Definition at line 224 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getGibbs_RT(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ cp_R()

doublereal cp_R ( ) const

virtual

Return the molar const pressure heat capacity divided by RT.

Returns: The species standard state Cp divided by RT at the current temperature and pressure.

Reimplemented from PDSS.

Definition at line 238 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, ThermoPhase::getCp_R(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ molarVolume()

doublereal molarVolume ( ) const

virtual

Return the molar volume at standard state.

Returns: The standard state molar volume at the current temperature and pressure. Units are m**3 kmol-1.

Reimplemented from PDSS.

Definition at line 249 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, ThermoPhase::getStandardVolumes(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ density()

doublereal density ( ) const

virtual

Return the standard state density at standard state.

Returns: The standard state density at the current temperature and pressure. units are kg m-3

Reimplemented from PDSS.

Definition at line 260 of file PDSS_IonsFromNeutral.cpp.

References Cantera::GasConstant, PDSS::m_mw, PDSS::m_pres, and PDSS::m_temp.

◆ gibbs_RT_ref()

doublereal gibbs_RT_ref ( ) const

virtual

Return the molar Gibbs free energy divided by RT at reference pressure.

Returns: The reference state Gibbs free energy at the current temperature, divided by RT.

Reimplemented from PDSS.

Definition at line 265 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getGibbs_RT_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ enthalpy_RT_ref()

doublereal enthalpy_RT_ref ( ) const

virtual

Return the molar enthalpy divided by RT at reference pressure.

Returns: The species reference state enthalpy at the current temperature, divided by RT.

Reimplemented from PDSS.

Definition at line 279 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, ThermoPhase::getEnthalpy_RT_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ entropy_R_ref()

doublereal entropy_R_ref ( ) const

virtual

Return the molar entropy divided by R at reference pressure.

Returns: The species reference state entropy at the current temperature, divided by R.

Reimplemented from PDSS.

Definition at line 290 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, PDSS_IonsFromNeutral::factorVec, ThermoPhase::getEntropy_R_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ cp_R_ref()

doublereal cp_R_ref ( ) const

virtual

Return the molar heat capacity divided by R at reference pressure.

Returns: The species reference state heat capacity divided by R at the current temperature.

Reimplemented from PDSS.

Definition at line 304 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, ThermoPhase::getCp_R_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ molarVolume_ref()

doublereal molarVolume_ref ( ) const

virtual

Return the molar volume at reference pressure.

Returns: The reference state molar volume. units are m**3 kmol-1.

Reimplemented from PDSS.

Definition at line 315 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::factorVec, ThermoPhase::getStandardVolumes_ref(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, PDSS_IonsFromNeutral::neutralMoleculePhase_, PDSS_IonsFromNeutral::numMult_, and PDSS_IonsFromNeutral::tmpNM.

◆ setTemperature()

void setTemperature ( doublereal temp )

virtual

Set the internal temperature.

Parameters

temp	Temperature (Kelvin)

Reimplemented from PDSS.

Definition at line 334 of file PDSS_IonsFromNeutral.cpp.

References PDSS::m_temp.

◆ temperature()

doublereal temperature ( ) const

virtual

Return the current stored temperature.

Reimplemented from PDSS.

Definition at line 326 of file PDSS_IonsFromNeutral.cpp.

References PDSS::m_temp, PDSS::m_vpssmgr_ptr, and VPSSMgr::temperature().

◆ setState_TP()

void setState_TP	(	doublereal	temp,
		doublereal	pres
	)

virtual

Set the internal temperature and pressure.

Parameters

temp	Temperature (Kelvin)
pres	pressure (Pascals)

Reimplemented from PDSS.

Definition at line 339 of file PDSS_IonsFromNeutral.cpp.

References PDSS::m_pres, and PDSS::m_temp.

◆ setState_TR()

void setState_TR	(	doublereal	temp,
		doublereal	rho
	)

virtual

Set the internal temperature and density.

Parameters

temp	Temperature (Kelvin)
rho	Density (kg m-3)

Reimplemented from PDSS.

Definition at line 345 of file PDSS_IonsFromNeutral.cpp.

◆ constructPDSSFile()

void constructPDSSFile	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const std::string &	inputFile,
		const std::string &	id
	)

Initialization of a PDSS object using an input XML file.

This routine is a precursor to constructPDSSXML(XML_Node*) routine, which does most of the work.

Parameters

vptp_ptr	Pointer to the Variable pressure ThermoPhase object
spindex	Species index within the phase
inputFile	XML file containing the description of the phase
id	Optional parameter identifying the name of the phase. If none is given, the first XML phase element will be used.

Deprecated:: To be removed after Cantera 2.3.

Definition at line 158 of file PDSS_IonsFromNeutral.cpp.

References XML_Node::build(), XML_Node::child(), PDSS_IonsFromNeutral::constructPDSSXML(), XML_Node::findByAttr(), Cantera::findInputFile(), Cantera::findXMLPhase(), Cantera::get_XML_NameID(), XML_Node::root(), Phase::speciesName(), and Cantera::warn_deprecated().

Referenced by PDSS_IonsFromNeutral::PDSS_IonsFromNeutral().

◆ constructPDSSXML()

void constructPDSSXML	(	VPStandardStateTP *	vptp_ptr,
		size_t	spindex,
		const XML_Node &	speciesNode,
		const XML_Node &	phaseNode,
		const std::string &	id
	)

Initialization of a PDSS object using an XML tree.

This routine is a driver for the initialization of the object.

basic logic:

initThermo() (cascade)
getStuff from species Part of XML file
initThermoXML(phaseNode) (cascade)

Parameters

vptp_ptr	Pointer to the Variable pressure ThermoPhase object
spindex	Species index within the phase
speciesNode	Reference to the phase Information for the species that this standard state refers to
phaseNode	Reference to the phase Information for the phase that owns this species.
id	Optional parameter identifying the name of the phase. If none is given, the first XML phase element will be used.

Definition at line 107 of file PDSS_IonsFromNeutral.cpp.

References PDSS_IonsFromNeutral::add2RTln2_, XML_Node::attrib(), PDSS_IonsFromNeutral::factorVec, XML_Node::findByName(), Cantera::fpValueCheck(), Cantera::getPairs(), PDSS_IonsFromNeutral::idNeutralMoleculeVec, XML_Node::name(), PDSS_IonsFromNeutral::neutralMoleculePhase_, IonsFromNeutralVPSSTP::neutralMoleculePhase_, Phase::nSpecies(), PDSS_IonsFromNeutral::numMult_, PDSS_IonsFromNeutral::specialSpecies_, Phase::speciesIndex(), and PDSS_IonsFromNeutral::tmpNM.

Referenced by PDSS_IonsFromNeutral::constructPDSSFile(), and PDSS_IonsFromNeutral::PDSS_IonsFromNeutral().

◆ initThermo()

void initThermo ( )

virtual

Initialization routine for all of the shallow pointers.

This is a cascading call, where each level should call the the parent level.

The initThermo() routines get called before the initThermoXML() routines from the constructPDSSXML() routine.

Calls initPtrs();

Reimplemented from PDSS.

Definition at line 186 of file PDSS_IonsFromNeutral.cpp.

References PDSS::initThermo(), PDSS::m_maxTemp, PDSS::m_minTemp, PDSS::m_p0, PDSS::m_spindex, PDSS::m_spthermo, PDSS::m_tp, MultiSpeciesThermo::maxTemp(), MultiSpeciesThermo::minTemp(), MultiSpeciesThermo::refPressure(), and ThermoPhase::speciesThermo().

Member Data Documentation

◆ neutralMoleculePhase_

const ThermoPhase* neutralMoleculePhase_

protected

Pointer to the Neutral Molecule ThermoPhase object.

This is a shallow pointer.

Definition at line 183 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::initAllPtrs(), PDSS_IonsFromNeutral::molarVolume(), and PDSS_IonsFromNeutral::molarVolume_ref().

◆ numMult_

size_t numMult_

Number of neutral molecule species that make up the stoichiometric vector for this species, in terms of calculating thermodynamic functions.

Definition at line 188 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::molarVolume(), and PDSS_IonsFromNeutral::molarVolume_ref().

◆ idNeutralMoleculeVec

std::vector<size_t> idNeutralMoleculeVec

Vector of species indices in the neutral molecule ThermoPhase.

Definition at line 191 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::molarVolume(), and PDSS_IonsFromNeutral::molarVolume_ref().

◆ factorVec

vector_fp factorVec

Stoichiometric coefficient for this species using the Neutral Molecule Species in the vector idNeutralMoleculeVec.

Definition at line 195 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::molarVolume(), and PDSS_IonsFromNeutral::molarVolume_ref().

◆ add2RTln2_

bool add2RTln2_

Add 2RTln2 to the entropy and Gibbs free energies for this species.

This is true if this species is not the special species

Definition at line 201 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), and PDSS_IonsFromNeutral::gibbs_RT_ref().

◆ tmpNM

vector_fp tmpNM

mutable

Vector of length equal to the number of species in the neutral molecule phase.

Definition at line 204 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), PDSS_IonsFromNeutral::cp_R(), PDSS_IonsFromNeutral::cp_R_ref(), PDSS_IonsFromNeutral::enthalpy_RT(), PDSS_IonsFromNeutral::enthalpy_RT_ref(), PDSS_IonsFromNeutral::entropy_R(), PDSS_IonsFromNeutral::entropy_R_ref(), PDSS_IonsFromNeutral::gibbs_RT(), PDSS_IonsFromNeutral::gibbs_RT_ref(), PDSS_IonsFromNeutral::molarVolume(), and PDSS_IonsFromNeutral::molarVolume_ref().

◆ specialSpecies_

int specialSpecies_

True if this species is the special species.

Definition at line 207 of file PDSS_IonsFromNeutral.h.

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), and IonsFromNeutralVPSSTP::initThermoXML().

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

Public Member Functions

Public Attributes

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ PDSS_IonsFromNeutral() [1/3]

◆ PDSS_IonsFromNeutral() [2/3]

◆ PDSS_IonsFromNeutral() [3/3]

Member Function Documentation

◆ duplMyselfAsPDSS()

◆ initAllPtrs()

◆ enthalpy_RT()

◆ intEnergy_mole()

◆ entropy_R()

◆ gibbs_RT()

◆ cp_R()

◆ molarVolume()

◆ density()

◆ gibbs_RT_ref()

◆ enthalpy_RT_ref()

◆ entropy_R_ref()

◆ cp_R_ref()

◆ molarVolume_ref()

◆ setTemperature()

◆ temperature()

◆ setState_TP()

◆ setState_TR()

◆ constructPDSSFile()

◆ constructPDSSXML()

◆ initThermo()

Member Data Documentation

◆ neutralMoleculePhase_

◆ numMult_

◆ idNeutralMoleculeVec

◆ factorVec

◆ add2RTln2_

◆ tmpNM

◆ specialSpecies_