The SingleSpeciesTP class is a filter class for ThermoPhase. More...

#include <SingleSpeciesTP.h>

Inheritance diagram for SingleSpeciesTP:

Collaboration diagram for SingleSpeciesTP:

Public Member Functions
	SingleSpeciesTP ()
	Base empty constructor. More...

	SingleSpeciesTP (const SingleSpeciesTP &right)
	Copy constructor. More...

SingleSpeciesTP &	operator= (const SingleSpeciesTP &right)
	Assignment operator. More...

ThermoPhase *	duplMyselfAsThermoPhase () const
	Duplication function. More...

virtual int	eosType () const
	Returns the equation of state type flag. More...

virtual void	initThermo ()

Molar Thermodynamic Properties of the Solution
These functions are resolved at this level, by reference to the partial molar functions and standard state functions for species 0. Derived classes don't need to supply entries for these functions.
doublereal	enthalpy_mole () const
	Molar enthalpy. Units: J/kmol. More...

doublereal	intEnergy_mole () const
	Molar internal energy. Units: J/kmol. More...

doublereal	entropy_mole () const
	Molar entropy. Units: J/kmol/K. More...

doublereal	gibbs_mole () const
	Molar Gibbs function. Units: J/kmol. More...

doublereal	cp_mole () const
	Molar heat capacity at constant pressure. Units: J/kmol/K. More...

doublereal	cv_mole () const
	Molar heat capacity at constant volume. Units: J/kmol/K. More...

Activities, Standard State, and Activity Concentrations
The activity \(a_k\) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \log a_k. \] The quantity \(\mu_k^0(T)\) is the chemical potential at unit activity, which depends only on temperature.
virtual void	getActivities (doublereal *a) const
	Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More...

virtual void	getActivityCoefficients (doublereal *ac) const
	Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. More...

Partial Molar Properties of the Solution
These functions are resolved at this level, by reference to the partial molar functions and standard state functions for species 0. Derived classes don't need to supply entries for these functions.
void	getChemPotentials_RT (doublereal *murt) const
	Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...

void	getChemPotentials (doublereal *mu) const
	Get the array of chemical potentials. More...

void	getElectrochemPotentials (doublereal *mu) const
	Get the species electrochemical potentials. Units: J/kmol. More...

void	getPartialMolarEnthalpies (doublereal *hbar) const
	Get the species partial molar enthalpies. Units: J/kmol. More...

virtual void	getPartialMolarIntEnergies (doublereal *ubar) const
	Get the species partial molar internal energies. Units: J/kmol. More...

void	getPartialMolarEntropies (doublereal *sbar) const
	Get the species partial molar entropy. Units: J/kmol K. More...

void	getPartialMolarCp (doublereal *cpbar) const
	Get the species partial molar Heat Capacities. Units: J/ kmol /K. More...

void	getPartialMolarVolumes (doublereal *vbar) const
	Get the species partial molar volumes. Units: m^3/kmol. More...

Properties of the Standard State of the Species in the Solution
These functions are the primary way real properties are supplied to derived thermodynamics classes of SingleSpeciesTP. These functions must be supplied in derived classes. They are not resolved at the SingleSpeciesTP level.
void	getPureGibbs (doublereal *gpure) const
	Get the dimensional Gibbs functions for the standard state of the species at the current T and P. More...

void	getStandardVolumes (doublereal *vbar) const
	Get the molar volumes of each species in their standard states at the current T and P of the solution. More...

Thermodynamic Values for the Species Reference State
Almost all functions in this group are resolved by this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state thermodynamics The internal energy function is not given by this class, since it would involve a specification of the equation of state.
virtual void	getEnthalpy_RT_ref (doublereal *hrt) const

virtual void	getGibbs_RT_ref (doublereal *grt) const

virtual void	getGibbs_ref (doublereal *g) const

virtual void	getEntropy_R_ref (doublereal *er) const

virtual void	getCp_R_ref (doublereal *cprt) const

Setting the State
These methods set all or part of the thermodynamic state.
void	setMassFractions (const doublereal *const y)
	Mass fractions are fixed, with Y[0] = 1.0. More...

void	setMoleFractions (const doublereal *const x)
	Mole fractions are fixed, with x[0] = 1.0. More...

virtual void	setState_HP (doublereal h, doublereal p, doublereal tol=1.e-8)
	Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void	setState_UV (doublereal u, doublereal v, doublereal tol=1.e-8)
	Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void	setState_SP (doublereal s, doublereal p, doublereal tol=1.e-8)
	Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void	setState_SV (doublereal s, doublereal v, doublereal tol=1.e-8)
	Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More...

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

virtual	~ThermoPhase ()
	Destructor. Deletes the species thermo manager. More...

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

ThermoPhase &	operator= (const ThermoPhase &right)
	Assignment operator. More...

doublereal	_RT () const
	Return the Gas Constant multiplied by the current temperature. More...

virtual doublereal	refPressure () const
	Returns the reference pressure in Pa. More...

virtual doublereal	minTemp (size_t k=npos) const
	Minimum temperature for which the thermodynamic data for the species or phase are valid. More...

doublereal	Hf298SS (const int k) const
	Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...

virtual void	modifyOneHf298SS (const size_t k, const doublereal Hf298New)
	Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...

virtual doublereal	maxTemp (size_t k=npos) const
	Maximum temperature for which the thermodynamic data for the species are valid. More...

bool	chargeNeutralityNecessary () const
	Returns the chargeNeutralityNecessity boolean. More...

virtual doublereal	cv_vib (int, double) const

virtual doublereal	pressure () const
	Return the thermodynamic pressure (Pa). More...

virtual void	setPressure (doublereal p)
	Set the internally stored pressure (Pa) at constant temperature and composition. More...

virtual doublereal	isothermalCompressibility () const
	Returns the isothermal compressibility. Units: 1/Pa. More...

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

void	setElectricPotential (doublereal v)
	Set the electric potential of this phase (V). More...

doublereal	electricPotential () const
	Returns the electric potential of this phase (V). More...

virtual int	activityConvention () const
	This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions. More...

virtual int	standardStateConvention () const
	This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based. More...

virtual void	getActivityConcentrations (doublereal *c) const
	This method returns an array of generalized concentrations. More...

virtual doublereal	standardConcentration (size_t k=0) const
	Return the standard concentration for the kth species. More...

virtual doublereal	logStandardConc (size_t k=0) const
	Natural logarithm of the standard concentration of the kth species. More...

virtual void	getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
	Returns the units of the standard and generalized concentrations. More...

virtual void	getLnActivityCoefficients (doublereal *lnac) const
	Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More...

void	getElectrochemPotentials (doublereal *mu) const
	Get the species electrochemical potentials. More...

virtual void	getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const
	Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture. More...

virtual void	getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const
	Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture. More...

virtual void	getStandardChemPotentials (doublereal *mu) const
	Get the array of chemical potentials at unit activity for the species at their standard states 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...

virtual void	getEntropy_R (doublereal *sr) const
	Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution. More...

virtual void	getGibbs_RT (doublereal *grt) const
	Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More...

virtual void	getIntEnergy_RT (doublereal *urt) const
	Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution. More...

virtual void	getCp_R (doublereal *cpr) const
	Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution. More...

virtual void	getdStandardVolumes_dT (doublereal *d_vol_dT) const
	Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution. More...

virtual void	getdStandardVolumes_dP (doublereal *d_vol_dP) const
	Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution. More...

virtual void	getIntEnergy_RT_ref (doublereal *urt) const
	Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species. More...

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 void	setReferenceComposition (const doublereal *const x)
	Sets the reference composition. More...

virtual void	getReferenceComposition (doublereal *const x) const
	Gets the reference composition. More...

doublereal	enthalpy_mass () const
	Specific enthalpy. More...

doublereal	intEnergy_mass () const
	Specific internal energy. More...

doublereal	entropy_mass () const
	Specific entropy. More...

doublereal	gibbs_mass () const
	Specific Gibbs function. More...

doublereal	cp_mass () const
	Specific heat at constant pressure. More...

doublereal	cv_mass () const
	Specific heat at constant volume. More...

virtual void	setState_TPX (doublereal t, doublereal p, const doublereal *x)
	Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void	setState_TPX (doublereal t, doublereal p, const compositionMap &x)
	Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void	setState_TPX (doublereal t, doublereal p, const std::string &x)
	Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void	setState_TPY (doublereal t, doublereal p, const doublereal *y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void	setState_TPY (doublereal t, doublereal p, const compositionMap &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void	setState_TPY (doublereal t, doublereal p, const std::string &y)
	Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void	setState_TP (doublereal t, doublereal p)
	Set the temperature (K) and pressure (Pa) More...

virtual void	setState_PX (doublereal p, doublereal *x)
	Set the pressure (Pa) and mole fractions. More...

virtual void	setState_PY (doublereal p, doublereal *y)
	Set the internally stored pressure (Pa) and mass fractions. More...

void	equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
	Equilibrate a ThermoPhase object. More...

virtual void	setToEquilState (const doublereal *lambda_RT)
	This method is used by the ChemEquil equilibrium solver. More...

void	setElementPotentials (const vector_fp &lambda)
	Stores the element potentials in the ThermoPhase object. More...

bool	getElementPotentials (doublereal *lambda) const
	Returns the element potentials stored in the ThermoPhase object. More...

virtual doublereal	critTemperature () const
	Critical temperature (K). More...

virtual doublereal	critPressure () const
	Critical pressure (Pa). More...

virtual doublereal	critVolume () const
	Critical volume (m3/kmol). More...

virtual doublereal	critCompressibility () const
	Critical compressibility (unitless). More...

virtual doublereal	critDensity () const
	Critical density (kg/m3). More...

virtual doublereal	satTemperature (doublereal p) const
	Return the saturation temperature given the pressure. More...

virtual doublereal	satPressure (doublereal t)
	Return the saturation pressure given the temperature. More...

virtual doublereal	vaporFraction () const
	Return the fraction of vapor at the current conditions. More...

virtual void	setState_Tsat (doublereal t, doublereal x)
	Set the state to a saturated system at a particular temperature. More...

virtual void	setState_Psat (doublereal p, doublereal x)
	Set the state to a saturated system at a particular pressure. More...

virtual bool	addSpecies (shared_ptr< Species > spec)
	Add a Species to this Phase. More...

void	saveSpeciesData (const size_t k, const XML_Node *const data)
	Store a reference pointer to the XML tree containing the species data for this phase. More...

const std::vector< const XML_Node * > &	speciesData () const
	Return a pointer to the vector of XML nodes containing the species data for this phase. More...

void	setSpeciesThermo (SpeciesThermo *spthermo)
	Install a species thermodynamic property manager. More...

virtual SpeciesThermo &	speciesThermo (int k=-1)
	Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...

virtual void	initThermoFile (const std::string &inputFile, const std::string &id)

virtual void	initThermoXML (XML_Node &phaseNode, const std::string &id)
	Import and initialize a ThermoPhase object using an XML tree. More...

virtual void	installSlavePhases (Cantera::XML_Node *phaseNode)
	Add in species from Slave phases. More...

virtual void	setParameters (int n, doublereal *const c)
	Set the equation of state parameters. More...

virtual void	getParameters (int &n, doublereal *const c) const
	Get the equation of state parameters in a vector. More...

virtual void	setParametersFromXML (const XML_Node &eosdata)
	Set equation of state parameter values from XML entries. More...

virtual void	setStateFromXML (const XML_Node &state)
	Set the initial state of the phase to the conditions specified in the state XML element. More...

virtual void	getdlnActCoeffds (const doublereal dTds, const doublereal const dXds, doublereal dlnActCoeffds) const
	Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More...

virtual void	getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
	Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More...

virtual void	getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
	Get the array of log species mole number derivatives of the log activity coefficients. More...

virtual void	getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN)
	Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More...

virtual void	getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)

virtual std::string	report (bool show_thermo=true, doublereal threshold=-1e-14) const
	returns a summary of the state of the phase as a string More...

virtual void	reportCSV (std::ofstream &csvFile) const
	returns a summary of the state of the phase to a comma separated file. More...

Public Member Functions inherited from Phase
	Phase ()
	Default constructor. More...

virtual	~Phase ()
	Destructor. More...

	Phase (const Phase &right)
	Copy Constructor. More...

Phase &	operator= (const Phase &right)
	Assignment operator. More...

XML_Node &	xml () const
	Returns a const reference to the XML_Node that describes the phase. More...

void	setXMLdata (XML_Node &xmlPhase)
	Stores the XML tree information for the current phase. More...

void	saveState (vector_fp &state) const
	Save the current internal state of the phase Write to vector 'state' the current internal state. More...

void	saveState (size_t lenstate, doublereal *state) const
	Write to array 'state' the current internal state. More...

void	restoreState (const vector_fp &state)
	Restore a state saved on a previous call to saveState. More...

void	restoreState (size_t lenstate, const doublereal *state)
	Restore the state of the phase from a previously saved state vector. More...

doublereal	molecularWeight (size_t k) const
	Molecular weight of species `k`. More...

void	getMolecularWeights (vector_fp &weights) const
	Copy the vector of molecular weights into vector weights. More...

void	getMolecularWeights (doublereal *weights) const
	Copy the vector of molecular weights into array weights. More...

const vector_fp &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights. More...

doublereal	size (size_t k) const
	This routine returns the size of species k. More...

doublereal	charge (size_t k) const
	Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...

doublereal	chargeDensity () const
	Charge density [C/m^3]. More...

size_t	nDim () const
	Returns the number of spatial dimensions (1, 2, or 3) More...

void	setNDim (size_t ndim)
	Set the number of spatial dimensions (1, 2, or 3). More...

virtual bool	ready () const
	Returns a bool indicating whether the object is ready for use. More...

int	stateMFNumber () const
	Return the State Mole Fraction Number. More...

std::string	id () const
	Return the string id for the phase. More...

void	setID (const std::string &id)
	Set the string id for the phase. More...

std::string	name () const
	Return the name of the phase. More...

void	setName (const std::string &nm)
	Sets the string name for the phase. More...

std::string	elementName (size_t m) const
	Name of the element with index m. More...

size_t	elementIndex (const std::string &name) const
	Return the index of element named 'name'. More...

const std::vector< std::string > &	elementNames () const
	Return a read-only reference to the vector of element names. More...

doublereal	atomicWeight (size_t m) const
	Atomic weight of element m. More...

doublereal	entropyElement298 (size_t m) const
	Entropy of the element in its standard state at 298 K and 1 bar. More...

int	atomicNumber (size_t m) const
	Atomic number of element m. More...

int	elementType (size_t m) const
	Return the element constraint type Possible types include: More...

int	changeElementType (int m, int elem_type)
	Change the element type of the mth constraint Reassigns an element type. More...

const vector_fp &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights. More...

size_t	nElements () const
	Number of elements. More...

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range Throws an exception if m is greater than nElements()-1. More...

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least nElements() Throws an exception if mm is less than nElements(). More...

doublereal	nAtoms (size_t k, size_t m) const
	Number of atoms of element `m` in species `k`. More...

void	getAtoms (size_t k, double *atomArray) const
	Get a vector containing the atomic composition of species k. More...

size_t	speciesIndex (const std::string &name) const
	Returns the index of a species named 'name' within the Phase object. More...

std::string	speciesName (size_t k) const
	Name of the species with index k. More...

std::string	speciesSPName (int k) const
	Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...

const std::vector< std::string > &	speciesNames () const
	Return a const reference to the vector of species names. More...

size_t	nSpecies () const
	Returns the number of species in the phase. More...

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More...

void	setMoleFractionsByName (const compositionMap &xMap)
	Set the species mole fractions by name. More...

void	setMoleFractionsByName (const std::string &x)
	Set the mole fractions of a group of species by name. More...

void	setMassFractionsByName (const compositionMap &yMap)
	Set the species mass fractions by name. More...

void	setMassFractionsByName (const std::string &x)
	Set the species mass fractions by name. More...

void	setState_TRX (doublereal t, doublereal dens, const doublereal *x)
	Set the internally stored temperature (K), density, and mole fractions. More...

void	setState_TRX (doublereal t, doublereal dens, const compositionMap &x)
	Set the internally stored temperature (K), density, and mole fractions. More...

void	setState_TRY (doublereal t, doublereal dens, const doublereal *y)
	Set the internally stored temperature (K), density, and mass fractions. More...

void	setState_TRY (doublereal t, doublereal dens, const compositionMap &y)
	Set the internally stored temperature (K), density, and mass fractions. More...

void	setState_TNX (doublereal t, doublereal n, const doublereal *x)
	Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...

void	setState_TR (doublereal t, doublereal rho)
	Set the internally stored temperature (K) and density (kg/m^3) More...

void	setState_TX (doublereal t, doublereal *x)
	Set the internally stored temperature (K) and mole fractions. More...

void	setState_TY (doublereal t, doublereal *y)
	Set the internally stored temperature (K) and mass fractions. More...

void	setState_RX (doublereal rho, doublereal *x)
	Set the density (kg/m^3) and mole fractions. More...

void	setState_RY (doublereal rho, doublereal *y)
	Set the density (kg/m^3) and mass fractions. More...

void	getMoleFractionsByName (compositionMap &x) const
	Get the mole fractions by name. More...

compositionMap	getMoleFractionsByName (double threshold=0.0) const
	Get the mole fractions by name. More...

doublereal	moleFraction (size_t k) const
	Return the mole fraction of a single species. More...

doublereal	moleFraction (const std::string &name) const
	Return the mole fraction of a single species. More...

compositionMap	getMassFractionsByName (double threshold=0.0) const
	Get the mass fractions by name. More...

doublereal	massFraction (size_t k) const
	Return the mass fraction of a single species. More...

doublereal	massFraction (const std::string &name) const
	Return the mass fraction of a single species. More...

void	getMoleFractions (doublereal *const x) const
	Get the species mole fraction vector. More...

virtual void	setMoleFractions_NoNorm (const doublereal *const x)
	Set the mole fractions to the specified values without normalizing. More...

void	getMassFractions (doublereal *const y) const
	Get the species mass fractions. More...

const doublereal *	massFractions () const
	Return a const pointer to the mass fraction array. More...

virtual void	setMassFractions_NoNorm (const doublereal *const y)
	Set the mass fractions to the specified values without normalizing. More...

void	getConcentrations (doublereal *const c) const
	Get the species concentrations (kmol/m^3). More...

doublereal	concentration (const size_t k) const
	Concentration of species k. More...

virtual void	setConcentrations (const doublereal *const conc)
	Set the concentrations to the specified values within the phase. More...

doublereal	elementalMassFraction (const size_t m) const
	Elemental mass fraction of element m. More...

doublereal	elementalMoleFraction (const size_t m) const
	Elemental mole fraction of element m. More...

const doublereal *	moleFractdivMMW () const
	Returns a const pointer to the start of the moleFraction/MW array. More...

doublereal	temperature () const
	Temperature (K). More...

virtual doublereal	density () const
	Density (kg/m^3). More...

doublereal	molarDensity () const
	Molar density (kmol/m^3). More...

doublereal	molarVolume () const
	Molar volume (m^3/kmol). More...

virtual void	setDensity (const doublereal density_)
	Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable. More...

virtual void	setMolarDensity (const doublereal molarDensity)
	Set the internally stored molar density (kmol/m^3) of the phase. More...

virtual void	setTemperature (const doublereal temp)
	Set the internally stored temperature of the phase (K). More...

doublereal	mean_X (const doublereal *const Q) const
	Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal	mean_X (const vector_fp &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal	mean_Y (const doublereal *const Q) const
	Evaluate the mass-fraction-weighted mean of an array Q. More...

doublereal	meanMolecularWeight () const
	The mean molecular weight. Units: (kg/kmol) More...

doublereal	sum_xlogx () const
	Evaluate \( \sum_k X_k \log X_k \). More...

doublereal	sum_xlogQ (doublereal *const Q) const
	Evaluate \( \sum_k X_k \log Q_k \). More...

size_t	addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element. More...

void	addElement (const XML_Node &e)
	Add an element from an XML specification. More...

void	addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addUniqueElement (const XML_Node &e)
	Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addElementsFromXML (const XML_Node &phase)
	Add all elements referenced in an XML_Node tree. More...

void	freezeElements ()
	Prohibit addition of more elements, and prepare to add species. More...

bool	elementsFrozen ()
	True if freezeElements has been called. More...

size_t	addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

void	addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)

void	addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
	Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. More...

shared_ptr< Species >	species (const std::string &name) const
	Return the Species object for the named species. More...

shared_ptr< Species >	species (size_t k) const
	Return the Species object for species whose index is k. More...

void	ignoreUndefinedElements ()
	Set behavior when adding a species containing undefined elements to just skip the species. More...

void	addUndefinedElements ()
	Set behavior when adding a species containing undefined elements to add those elements to the phase. More...

void	throwUndefinedElements ()
	Set the behavior when adding a species containing undefined elements to throw an exception. More...

Protected Member Functions
void	_updateThermo () const

Protected Member Functions inherited from ThermoPhase
virtual void	getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
	Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method. More...

Protected Member Functions inherited from Phase
void	setMolecularWeight (const int k, const double mw)
	Set the molecular weight of a single species to a given value. More...

Protected Attributes
doublereal	m_press
	The current pressure of the solution (Pa) More...

doublereal	m_p0

vector_fp	m_h0_RT
	Dimensionless enthalpy at the (mtlast, m_p0) More...

vector_fp	m_cp0_R
	Dimensionless heat capacity at the (mtlast, m_p0) More...

vector_fp	m_s0_R
	Dimensionless entropy at the (mtlast, m_p0) More...

Protected Attributes inherited from ThermoPhase
SpeciesThermo *	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties. More...

std::vector< const XML_Node * >	m_speciesData
	Vector of pointers to the species databases. More...

doublereal	m_phi
	Stored value of the electric potential for this phase. More...

vector_fp	m_lambdaRRT
	Vector of element potentials. More...

bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase. More...

bool	m_chargeNeutralityNecessary
	Boolean indicating whether a charge neutrality condition is a necessity. More...

int	m_ssConvention
	Contains the standard state convention. More...

std::vector< doublereal >	xMol_Ref
	Reference Mole Fraction Composition. More...

doublereal	m_tlast
	last value of the temperature processed by reference state More...

Protected Attributes inherited from Phase
ValueCache	m_cache
	Cached for saved calculations within each ThermoPhase. More...

size_t	m_kk
	Number of species in the phase. More...

size_t	m_ndim
	Dimensionality of the phase. More...

vector_fp	m_speciesComp
	Atomic composition of the species. More...

vector_fp	m_speciesSize
	Vector of species sizes. More...

vector_fp	m_speciesCharge
	Vector of species charges. length m_kk. More...

std::map< std::string, shared_ptr< Species > >	m_species

UndefElement::behavior	m_undefinedElementBehavior
	Flag determining behavior when adding species with an undefined element. More...

Additional Inherited Members
Public Attributes inherited from Phase
enum CT_RealNumber_Range_Behavior	realNumberRangeBehavior_
	Overflow behavior of real number calculations involving this thermo object. More...

Detailed Description

The SingleSpeciesTP class is a filter class for ThermoPhase.

What it does is to simplify the construction of ThermoPhase objects by assuming that the phase consists of one and only one type of species. In other words, it's a stoichiometric phase. However, no assumptions are made concerning the thermodynamic functions or the equation of state of the phase. Therefore it's an incomplete description of the thermodynamics. The complete description must be made in a derived class of SingleSpeciesTP.

Several different groups of thermodynamic functions are resolved at this level by this class. For example, All partial molar property routines call their single species standard state equivalents. All molar solution thermodynamic routines call the single species standard state equivalents. Activities routines are resolved at this level, as there is only one species.

It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). How to relate pressure changes to the reference state thermodynamics is again left open to implementation.

Mole fraction and Mass fraction vectors are assumed to be equal to x[0] = 1 y[0] = 1, respectively. Simplifications to the interface of setState_TPY() and setState_TPX() functions result and are made within the class.

Note, this class can handle the thermodynamic description of one phase of one species. It can not handle the description of phase equilibrium between two phases of a stoichiometric compound (e.g. water liquid and water vapor, below the critical point). However, it may be used to describe the thermodynamics of one phase of such a compound even past the phase equilibrium point, up to the point where the phase itself ceases to be a stable phase.

This class doesn't do much at the initialization level. Its SingleSpeciesTP::initThermo() member does check that one and only one species has been defined to occupy the phase.

Definition at line 67 of file SingleSpeciesTP.h.

Constructor & Destructor Documentation

SingleSpeciesTP ( )

Base empty constructor.

Definition at line 21 of file SingleSpeciesTP.cpp.

Referenced by SingleSpeciesTP::duplMyselfAsThermoPhase().

SingleSpeciesTP ( const SingleSpeciesTP & right )

Copy constructor.

Parameters

right Object to be copied

Definition at line 27 of file SingleSpeciesTP.cpp.

Member Function Documentation

SingleSpeciesTP & operator= ( const SingleSpeciesTP & right )

Assignment operator.

Parameters

right Object to be copied

Definition at line 34 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::m_cp0_R, SingleSpeciesTP::m_h0_RT, SingleSpeciesTP::m_p0, SingleSpeciesTP::m_press, SingleSpeciesTP::m_s0_R, and ThermoPhase::operator=().

Referenced by StoichSubstanceSSTP::operator=(), FixedChemPotSSTP::operator=(), and MetalSHEelectrons::operator=().

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtual

Duplication function.

This virtual function is used to create a duplicate of the current phase. It's used to duplicate the phase when given a ThermoPhase pointer to the phase.

Returns: It returns a ThermoPhase pointer.

Reimplemented from ThermoPhase.

Reimplemented in StoichSubstanceSSTP, and WaterSSTP.

Definition at line 47 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::SingleSpeciesTP().

int eosType ( ) const

virtual

Returns the equation of state type flag.

This is a modified base class. Therefore, if not overridden in derived classes, this call will throw an exception.

Reimplemented from ThermoPhase.

Reimplemented in MetalSHEelectrons, FixedChemPotSSTP, StoichSubstanceSSTP, WaterSSTP, and MineralEQ3.

Definition at line 52 of file SingleSpeciesTP.cpp.

doublereal enthalpy_mole ( ) const

virtual

Molar enthalpy. Units: J/kmol.

This function is resolved here by calling the standard state thermo function.

Reimplemented from ThermoPhase.

Definition at line 61 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getPartialMolarEnthalpies().

Referenced by WaterSSTP::initThermoXML().

doublereal intEnergy_mole ( ) const

virtual

Molar internal energy. Units: J/kmol.

This function is resolved here by calling the standard state thermo function.

Reimplemented from ThermoPhase.

Definition at line 68 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getPartialMolarIntEnergies().

doublereal entropy_mole ( ) const

virtual

Molar entropy. Units: J/kmol/K.

This function is resolved here by calling the standard state thermo function.

Reimplemented from ThermoPhase.

Definition at line 75 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getPartialMolarEntropies().

Referenced by WaterSSTP::initThermoXML().

doublereal gibbs_mole ( ) const

virtual

Molar Gibbs function. Units: J/kmol.

This function is resolved here by calling the standard state thermo function.

Reimplemented from ThermoPhase.

Definition at line 82 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getChemPotentials().

doublereal cp_mole ( ) const

virtual

Molar heat capacity at constant pressure. Units: J/kmol/K.

This function is resolved here by calling the standard state thermo function.

Reimplemented from ThermoPhase.

Definition at line 94 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, and ThermoPhase::getCp_R().

Referenced by SingleSpeciesTP::cv_mole().

doublereal cv_mole ( ) const

virtual

Molar heat capacity at constant volume. Units: J/kmol/K.

This function is resolved here by calling the standard state thermo function.

Reimplemented from ThermoPhase.

Reimplemented in WaterSSTP.

Definition at line 107 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::cp_mole(), Phase::density(), ThermoPhase::isothermalCompressibility(), Phase::molecularWeight(), Phase::temperature(), and ThermoPhase::thermalExpansionCoeff().

virtual void getActivities ( doublereal * a ) const

inlinevirtual

Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

We redefine this function to just return 1.0 here.

Parameters

a	Output vector of activities. Length: 1.

Reimplemented from ThermoPhase.

Definition at line 176 of file SingleSpeciesTP.h.

virtual void getActivityCoefficients ( doublereal * ac ) const

inlinevirtual

Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration.

Parameters

ac	Output vector of activity coefficients. Length: 1.

Reimplemented from ThermoPhase.

Definition at line 187 of file SingleSpeciesTP.h.

void getChemPotentials_RT ( doublereal * murt ) const

virtual

Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.

These are the phase, partial molar, and the standard state dimensionless chemical potentials. \( \mu_k / \hat R T \).

Units: unitless

Parameters

murt	On return, Contains the chemical potential / RT of the single species and the phase. Units are unitless. Length = 1

Reimplemented from ThermoPhase.

Definition at line 138 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, ThermoPhase::getStandardChemPotentials(), and Phase::temperature().

void getChemPotentials ( doublereal * mu ) const

virtual

Get the array of chemical potentials.

These are the phase, partial molar, and the standard state chemical potentials. \( \mu(T,P) = \mu^0_k(T,P) \).

Parameters

mu	On return, Contains the chemical potential of the single species and the phase. Units are J / kmol . Length = 1

Reimplemented from ThermoPhase.

Definition at line 133 of file SingleSpeciesTP.cpp.

References ThermoPhase::getStandardChemPotentials().

Referenced by SingleSpeciesTP::getElectrochemPotentials(), and SingleSpeciesTP::gibbs_mole().

void getElectrochemPotentials ( doublereal * mu ) const

Get the species electrochemical potentials. Units: J/kmol.

This method adds a term \( Fz_k \phi_k \) to each chemical potential.

This is resolved here. A single species phase is not allowed to have anything other than a zero charge.

Parameters

mu	On return, Contains the electrochemical potential of the single species and the phase. Units J/kmol . Length = 1

Definition at line 144 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getChemPotentials().

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtual

Get the species partial molar enthalpies. Units: J/kmol.

These are the phase enthalpies. \( h_k \).

Parameters

hbar	Output vector of species partial molar enthalpies. Length: 1. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 149 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, ThermoPhase::getEnthalpy_RT(), and Phase::temperature().

Referenced by SingleSpeciesTP::enthalpy_mole().

void getPartialMolarIntEnergies ( doublereal * ubar ) const

virtual

Get the species partial molar internal energies. Units: J/kmol.

These are the phase internal energies. \( u_k \).

Parameters

ubar	On return, Contains the internal energy of the single species and the phase. Units are J / kmol . Length = 1

Reimplemented from ThermoPhase.

Definition at line 155 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, ThermoPhase::getIntEnergy_RT(), and Phase::temperature().

Referenced by SingleSpeciesTP::intEnergy_mole().

void getPartialMolarEntropies ( doublereal * sbar ) const

virtual

Get the species partial molar entropy. Units: J/kmol K.

This is the phase entropy. \( s(T,P) = s_o(T,P) \).

Parameters

sbar	On return, Contains the entropy of the single species and the phase. Units are J / kmol / K . Length = 1

Reimplemented from ThermoPhase.

Definition at line 161 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, and ThermoPhase::getEntropy_R().

Referenced by SingleSpeciesTP::entropy_mole().

void getPartialMolarCp ( doublereal * cpbar ) const

virtual

Get the species partial molar Heat Capacities. Units: J/ kmol /K.

This is the phase heat capacity. \( Cp(T,P) = Cp_o(T,P) \).

Parameters

cpbar On return, Contains the heat capacity of the single species and the phase. Units are J / kmol / K . Length = 1

Reimplemented from ThermoPhase.

Definition at line 167 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, and ThermoPhase::getCp_R().

void getPartialMolarVolumes ( doublereal * vbar ) const

virtual

Get the species partial molar volumes. Units: m^3/kmol.

This is the phase molar volume. \( V(T,P) = V_o(T,P) \).

Parameters

vbar	On return, Contains the molar volume of the single species and the phase. Units are m^3 / kmol. Length = 1

Reimplemented from ThermoPhase.

Definition at line 173 of file SingleSpeciesTP.cpp.

References Phase::density(), and Phase::molecularWeight().

void getPureGibbs ( doublereal * gpure ) const

virtual

Get the dimensional Gibbs functions for the standard state of the species at the current T and P.

Parameters

gpure returns a vector of size 1, containing the Gibbs function Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 182 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, ThermoPhase::getGibbs_RT(), and Phase::temperature().

void getStandardVolumes ( doublereal * vbar ) const

virtual

Get the molar volumes of each species in their standard states at the current T and P of the solution.

units = m^3 / kmol

We resolve this function at this level, by assigning the molecular weight divided by the phase density

Parameters

vbar	On output this contains the standard volume of the species and phase (m^3/kmol). Vector of length 1

Reimplemented from ThermoPhase.

Definition at line 188 of file SingleSpeciesTP.cpp.

References Phase::density(), and Phase::molecularWeight().

void getEnthalpy_RT_ref ( doublereal * hrt ) const

virtual

Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

Parameters

hrt	Output vector containing the nondimensional reference state enthalpies Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in FixedChemPotSSTP, and WaterSSTP.

Definition at line 197 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::_updateThermo(), and SingleSpeciesTP::m_h0_RT.

Referenced by StoichSubstanceSSTP::getEnthalpy_RT(), and MetalSHEelectrons::getEnthalpy_RT().

void getGibbs_RT_ref ( doublereal * grt ) const

virtual

Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

Parameters

grt	Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in FixedChemPotSSTP, and WaterSSTP.

Definition at line 203 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::_updateThermo(), SingleSpeciesTP::m_h0_RT, and SingleSpeciesTP::m_s0_R.

Referenced by SingleSpeciesTP::getGibbs_ref(), and MetalSHEelectrons::getGibbs_RT().

void getGibbs_ref ( doublereal * g ) const

virtual

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

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

Parameters

g	Output vector containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol.

Reimplemented from ThermoPhase.

Reimplemented in FixedChemPotSSTP, and WaterSSTP.

Definition at line 209 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, SingleSpeciesTP::getGibbs_RT_ref(), and Phase::temperature().

void getEntropy_R_ref ( doublereal * er ) const

virtual

Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

Parameters

er	Output vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Reimplemented in FixedChemPotSSTP, and WaterSSTP.

Definition at line 215 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::_updateThermo(), and SingleSpeciesTP::m_s0_R.

Referenced by StoichSubstanceSSTP::getEntropy_R(), and MetalSHEelectrons::getEntropy_R().

void getCp_R_ref ( doublereal * cprt ) const

virtual

Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.

This function is resolved in this class. It is assumed that the m_spthermo species thermo pointer is populated and yields the reference state.

Parameters

cprt	Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk

Reimplemented from ThermoPhase.

Reimplemented in FixedChemPotSSTP, and WaterSSTP.

Definition at line 221 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::_updateThermo(), and SingleSpeciesTP::m_cp0_R.

void setMassFractions ( const doublereal *const y )

inlinevirtual

Mass fractions are fixed, with Y[0] = 1.0.

Reimplemented from Phase.

Definition at line 399 of file SingleSpeciesTP.h.

void setMoleFractions ( const doublereal *const x )

inlinevirtual

Mole fractions are fixed, with x[0] = 1.0.

Reimplemented from Phase.

Definition at line 402 of file SingleSpeciesTP.h.

Referenced by WaterSSTP::initThermoXML().

void setState_HP	(	doublereal	h,
		doublereal	p,
		doublereal	tol = `1.e-8`
	)

virtual

Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

Parameters

h	Specific enthalpy (J/kg)
p	Pressure (Pa)
tol	Optional parameter setting the tolerance of the calculation.

Reimplemented from ThermoPhase.

Definition at line 231 of file SingleSpeciesTP.cpp.

References Cantera::clip(), ThermoPhase::cp_mass(), ThermoPhase::enthalpy_mass(), Cantera::fp2str(), ThermoPhase::setPressure(), ThermoPhase::setState_TP(), and Phase::temperature().

void setState_UV	(	doublereal	u,
		doublereal	v,
		doublereal	tol = `1.e-8`
	)

virtual

Set the specific internal energy (J/kg) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific internal energy and specific volume have the value of the input parameters.

Parameters

u	specific internal energy (J/kg)
v	specific volume (m^3/kg).
tol	Optional parameter setting the tolerance of the calculation.

Reimplemented from ThermoPhase.

Definition at line 246 of file SingleSpeciesTP.cpp.

References Cantera::clip(), ThermoPhase::cv_mass(), Cantera::fp2str(), ThermoPhase::intEnergy_mass(), Phase::setDensity(), Phase::setTemperature(), and Phase::temperature().

void setState_SP	(	doublereal	s,
		doublereal	p,
		doublereal	tol = `1.e-8`
	)

virtual

Set the specific entropy (J/kg/K) and pressure (Pa).

This function fixes the internal state of the phase so that the specific entropy and the pressure have the value of the input parameters.

Parameters

s	specific entropy (J/kg/K)
p	specific pressure (Pa).
tol	Optional parameter setting the tolerance of the calculation.

Reimplemented from ThermoPhase.

Definition at line 267 of file SingleSpeciesTP.cpp.

References Cantera::clip(), ThermoPhase::cp_mass(), ThermoPhase::entropy_mass(), Cantera::fp2str(), ThermoPhase::setPressure(), ThermoPhase::setState_TP(), and Phase::temperature().

void setState_SV	(	doublereal	s,
		doublereal	v,
		doublereal	tol = `1.e-8`
	)

virtual

Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific entropy and specific volume have the value of the input parameters.

Parameters

s	specific entropy (J/kg/K)
v	specific volume (m^3/kg).
tol	Optional parameter setting the tolerance of the calculation.

Reimplemented from ThermoPhase.

Definition at line 282 of file SingleSpeciesTP.cpp.

References Cantera::clip(), ThermoPhase::cv_mass(), ThermoPhase::entropy_mass(), Cantera::fp2str(), Phase::setDensity(), Phase::setTemperature(), and Phase::temperature().

void initThermo ( )

virtual

Initialize.

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. When importing a CTML phase description, this method is called just prior to returning from function importPhase().

Inheriting objects should call this function

This version sets the mole fraction vector to x[0] = 1.0, and then calls the ThermoPhase::initThermo() function.

Reimplemented from ThermoPhase.

Reimplemented in StoichSubstanceSSTP.

Definition at line 301 of file SingleSpeciesTP.cpp.

References ThermoPhase::initThermo(), SingleSpeciesTP::m_cp0_R, SingleSpeciesTP::m_h0_RT, SingleSpeciesTP::m_s0_R, Phase::nSpecies(), and Phase::setMoleFractions().

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), StoichSubstanceSSTP::initThermo(), and WaterSSTP::initThermoXML().

void _updateThermo ( ) const

protected

This crucial internal routine calls the species thermo update program to calculate new species Cp0, H0, and S0 whenever the temperature has changed.

Definition at line 329 of file SingleSpeciesTP.cpp.

References DATA_PTR, SingleSpeciesTP::m_cp0_R, SingleSpeciesTP::m_h0_RT, SingleSpeciesTP::m_s0_R, ThermoPhase::m_spthermo, ThermoPhase::m_tlast, Phase::temperature(), and SpeciesThermo::update().