Class Phase is the base class for phases of matter, managing the species and elements in a phase, as well as the independent variables of temperature, mass density, species mass/mole fraction, and other generalized forces and intrinsic properties (such as electric potential) that define the thermodynamic state. More...

#include <Phase.h>

Inheritance diagram for Phase:

[legend]

Collaboration diagram for Phase:

[legend]

Public Member Functions
	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...

Name and ID
Class Phase contains two strings that identify a phase. The ID is the value of the ID attribute of the XML phase node that is used to initialize a phase when it is read. The name field is also initialized to the value of the ID attribute of the XML phase node. However, the name field may be changed to another value during the course of a calculation. For example, if a phase is located in two places, but has the same constitutive input, the IDs of the two phases will be the same, but the names of the two phases may be different. It is an error to have two phases in a single problem with the same name and ID (or the name from one phase being the same as the id of another phase). Thus, it is expected that there is a 1-1 correspondence between names and unique phases within a Cantera problem.
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...

Element and Species Information
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...

Set thermodynamic state
Set the internal thermodynamic state by setting the internally stored temperature, density and species composition. Note that the composition is always set first. Temperature and density are held constant if not explicitly set.
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...

Composition
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 (const doublereal *const x)
	Set the mole fractions to the specified values There is no restriction on the sum of the 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 (const doublereal *const y)
	Set the mass fractions to the specified values and normalize them. 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...

Thermodynamic Properties
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...

Mean Properties
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...

Adding Elements and Species
These methods are used to add new elements or species. These are not usually called by user programs. Since species are checked to insure that they are only composed of declared elements, it is necessary to first add all elements before adding any species.
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...

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

Public Attributes
enum CT_RealNumber_Range_Behavior	realNumberRangeBehavior_
	Overflow behavior of real number calculations involving this thermo object. More...

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

Protected Attributes
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...

Private Attributes
XML_Node *	m_xml
	XML node containing the XML info for this phase. More...

std::string	m_id
	ID of the phase. More...

std::string	m_name
	Name of the phase. More...

doublereal	m_temp
	Temperature (K). This is an independent variable. More...

doublereal	m_dens
	Density (kg m-3). More...

doublereal	m_mmw
	mean molecular weight of the mixture (kg kmol-1) More...

vector_fp	m_ym
	m_ym[k] = mole fraction of species k divided by the mean molecular weight of mixture. More...

vector_fp	m_y
	Mass fractions of the species. More...

vector_fp	m_molwts
	species molecular weights (kg kmol-1) More...

vector_fp	m_rmolwts
	inverse of species molecular weights (kmol kg-1) More...

int	m_stateNum
	State Change variable. More...

std::vector< std::string >	m_speciesNames
	Vector of the species names. More...

std::map< std::string, size_t >	m_speciesIndices
	Map of species names to indices. More...

size_t	m_mm
	Number of elements. More...

vector_fp	m_atomicWeights
	element atomic weights (kg kmol-1) More...

vector_int	m_atomicNumbers
	element atomic numbers More...

std::vector< std::string >	m_elementNames
	element names More...

vector_int	m_elem_type
	Vector of element types. More...

vector_fp	m_entropy298
	Entropy at 298.15 K and 1 bar of stable state pure elements (J kmol-1) More...

Detailed Description

Class Phase is the base class for phases of matter, managing the species and elements in a phase, as well as the independent variables of temperature, mass density, species mass/mole fraction, and other generalized forces and intrinsic properties (such as electric potential) that define the thermodynamic state.

Class Phase provides information about the elements and species in a phase - names, index numbers (location in arrays), atomic or molecular weights, etc. The set of elements must include all those that compose the species, but may include additional elements.

It also stores an array of species molecular weights, which are used to convert between mole and mass representations of the composition. For efficiency in mass/mole conversion, the vector of mass fractions divided by molecular weight \( Y_k/M_k \) is also stored.

Class Phase is not usually used directly. Its primary use is as a base class for class ThermoPhase. It is not generally necessary to overloaded any of class Phase's methods, with the exception of incompressible phases. In that case, the density must be replaced by the pressure as the independent variable and functions such as setMassFraction within class Phase must actually now calculate the density (at constant T and P) instead of leaving it alone as befits an independent variable. This also applies for nearly- incompressible phases or phases which utilize standard states based on a T and P, in which case they need to overload these functions too.

Class Phase contains a number of utility functions that will set the state of the phase in its entirety, by first setting the composition, then the temperature and then the density. An example of this is the function Phase::setState_TRY(double t, double dens, const double* y).

Class Phase contains method for saving and restoring the full internal states of each phase. These are saveState() and restoreState(). These functions operate on a state vector, which is in general of length (2 + nSpecies()). The first two entries of the state vector are temperature and density.

A species name may be referred to via three methods:

"speciesName"
"PhaseId:speciesName"
"phaseName:speciesName"

The first two methods of naming may not yield a unique species within complicated assemblies of Cantera Phases.

Todo:: Make the concept of saving state vectors more general, so that it can handle other cases where there are additional internal state variables, such as the voltage, a potential energy, or a strain field.

Specify that the input mole, mass, and volume fraction vectors must sum to one on entry to the set state routines. Non-conforming mole/mass fraction vectors are not thermodynamically consistent. Moreover, unless we do this, the calculation of Jacobians will be altered whenever the treatment of non-conforming mole fractions is changed. Add setState functions corresponding to specifying mole numbers, which is actually what is being done (well one of the options, there are many) when non-conforming mole fractions are input. Note, we realize that most numerical Jacobian and some analytical Jacobians use non-conforming calculations. These can easily be changed to the set mole number setState functions.

Definition at line 92 of file Phase.h.

Constructor & Destructor Documentation

Phase ( )

Default constructor.

Definition at line 19 of file Phase.cpp.

~Phase ( )

virtual

Destructor.

Definition at line 114 of file Phase.cpp.

References Phase::m_xml, and XML_Node::root().

Phase ( const Phase & right )

Copy Constructor.

Parameters

right Reference to the class to be used in the copy

Definition at line 35 of file Phase.cpp.

References Phase::operator=().

Member Function Documentation

Phase & operator= ( const Phase & right )

Assignment operator.

Parameters

right Reference to the class to be used in the copy

Definition at line 53 of file Phase.cpp.

References Cantera::findXMLPhase(), XML_Node::id(), Phase::m_atomicNumbers, Phase::m_atomicWeights, Phase::m_dens, Phase::m_elem_type, Phase::m_elementNames, Phase::m_entropy298, Phase::m_id, Phase::m_kk, Phase::m_mm, Phase::m_mmw, Phase::m_molwts, Phase::m_name, Phase::m_ndim, Phase::m_rmolwts, Phase::m_speciesCharge, Phase::m_speciesComp, Phase::m_speciesNames, Phase::m_speciesSize, Phase::m_stateNum, Phase::m_temp, Phase::m_undefinedElementBehavior, Phase::m_xml, Phase::m_y, Phase::m_ym, Phase::realNumberRangeBehavior_, and XML_Node::root().

Referenced by Phase::Phase().

XML_Node & xml ( ) const

Returns a const reference to the XML_Node that describes the phase.

The XML_Node for the phase contains all of the input data used to set up the model for the phase during its initialization.

Definition at line 123 of file Phase.cpp.

References Phase::m_xml.

Referenced by SimpleTransport::initLiquid(), TransportFactory::newTransport(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupSolidTransport().

void setXMLdata ( XML_Node & xmlPhase )

Stores the XML tree information for the current phase.

This function now stores the complete XML_Node tree as read into the code via a file. This is needed to move around within the XML tree during construction of transport and kinetics mechanisms after copy construction operations.

Parameters

xmlPhase Reference to the XML node corresponding to the phase

Definition at line 128 of file Phase.cpp.

References Cantera::findXMLPhase(), XML_Node::id(), Phase::m_xml, and XML_Node::root().

Referenced by IonsFromNeutralVPSSTP::constructPhaseFile(), and Cantera::importPhase().

std::string id ( ) const

Return the string id for the phase.

Definition at line 147 of file Phase.cpp.

References Phase::m_id.

Referenced by Kinetics::assignShallowPointers(), Cantera::getEfficiencies(), Cantera::importPhase(), MolarityIonicVPSSTP::initThermoXML(), PhaseCombo_Interaction::initThermoXML(), LatticeSolidPhase::installSlavePhases(), Kinetics::kineticsSpeciesIndex(), MultiPhase::phaseIndex(), MultiPhase::phaseName(), solveProb::print_header(), LatticeSolidPhase::setParametersFromXML(), and vcs_VolPhase::transferElementsFM().

void setID ( const std::string & id )

Set the string id for the phase.

Parameters

id	String id of the phase

Definition at line 152 of file Phase.cpp.

References Phase::m_id.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

std::string name ( ) const

Return the name of the phase.

Names are unique within a Cantera problem.

Definition at line 157 of file Phase.cpp.

References Phase::m_name.

Referenced by ElectrodeKinetics::identifyMetalPhase(), Cantera::operator<<(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), vcs_MultiPhaseEquil::reportCSV(), TransportFactory::setupSolidTransport(), and Cantera::vcs_Cantera_to_vprob().

void setName ( const std::string & nm )

Sets the string name for the phase.

Parameters

nm	String name of the phase

Definition at line 162 of file Phase.cpp.

References Phase::m_name.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().

string elementName ( size_t m ) const

Name of the element with index m.

Parameters

m	Element index.

Definition at line 186 of file Phase.cpp.

References Phase::checkElementIndex(), and Phase::m_elementNames.

Referenced by MultiPhase::addPhase(), Phase::addSpecies(), Kinetics::checkReactionBalance(), Cantera::checkRxnElementBalance(), PDSS_HKFT::convertDGFormation(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), MolalityVPSSTP::findCLMIndex(), ChemEquil::initialize(), LatticeSolidPhase::installSlavePhases(), ChemEquil::setInitialMoles(), and vcs_VolPhase::transferElementsFM().

size_t elementIndex ( const std::string & name ) const

Return the index of element named 'name'.

The index is an integer assigned to each element in the order it was added. Returns npos if the specified element is not found.

Parameters

name	Name of the element

Definition at line 192 of file Phase.cpp.

References Phase::m_elementNames, Phase::m_mm, and Cantera::npos.

Referenced by Phase::addSpecies(), ElectrodeKinetics::identifyMetalPhase(), MultiPhase::init(), WaterSSTP::initThermoXML(), and PDSS_HKFT::LookupGe().

const vector< string > & elementNames ( ) const

Return a read-only reference to the vector of element names.

Definition at line 202 of file Phase.cpp.

References Phase::m_elementNames.

Referenced by IonsFromNeutralVPSSTP::initThermoXML().

doublereal atomicWeight ( size_t m ) const

Atomic weight of element m.

Parameters

m	Element index

Definition at line 207 of file Phase.cpp.

References Phase::m_atomicWeights.

Referenced by Phase::elementalMassFraction(), ChemEquil::initialize(), and WaterSSTP::initThermoXML().

doublereal entropyElement298 ( size_t m ) const

Entropy of the element in its standard state at 298 K and 1 bar.

Parameters

m	Element index

Definition at line 212 of file Phase.cpp.

References AssertThrowMsg, AssertTrace, ENTROPY298_UNKNOWN, Phase::m_entropy298, and Phase::m_mm.

Referenced by LatticeSolidPhase::installSlavePhases(), and PDSS_HKFT::LookupGe().

int atomicNumber ( size_t m ) const

Atomic number of element m.

Parameters

m	Element index

Definition at line 226 of file Phase.cpp.

References Phase::m_atomicNumbers.

Referenced by MultiPhase::addPhase(), and LatticeSolidPhase::installSlavePhases().

int elementType ( size_t m ) const

Return the element constraint type Possible types include:

CT_ELEM_TYPE_TURNEDOFF -1 CT_ELEM_TYPE_ABSPOS 0 CT_ELEM_TYPE_ELECTRONCHARGE 1 CT_ELEM_TYPE_CHARGENEUTRALITY 2 CT_ELEM_TYPE_LATTICERATIO 3 CT_ELEM_TYPE_KINETICFROZEN 4 CT_ELEM_TYPE_SURFACECONSTRAINT 5 CT_ELEM_TYPE_OTHERCONSTRAINT 6

The default is CT_ELEM_TYPE_ABSPOS.

Parameters

m	Element index

Returns: Returns the element type

Definition at line 231 of file Phase.cpp.

References Phase::m_elem_type.

Referenced by LatticeSolidPhase::installSlavePhases(), and vcs_VolPhase::transferElementsFM().

int changeElementType	(	int	m,
		int	elem_type
	)

Change the element type of the mth constraint Reassigns an element type.

Parameters

m	Element index
elem_type	New elem type to be assigned

Returns: Returns the old element type

Definition at line 236 of file Phase.cpp.

References Phase::m_elem_type.

const vector_fp & atomicWeights ( ) const

Return a read-only reference to the vector of atomic weights.

Definition at line 221 of file Phase.cpp.

References Phase::m_atomicWeights.

Referenced by Phase::addSpecies(), and LatticeSolidPhase::installSlavePhases().

size_t nElements ( ) const

Number of elements.

Definition at line 167 of file Phase.cpp.

References Phase::m_mm.

Referenced by MultiPhase::addPhase(), Phase::addSpecies(), Kinetics::checkReactionBalance(), Cantera::checkRxnElementBalance(), PDSS_HKFT::convertDGFormation(), Phase::elementalMoleFraction(), ChemEquil::equilibrate(), MolalityVPSSTP::findCLMIndex(), ElectrodeKinetics::identifyMetalPhase(), ChemEquil::initialize(), IonsFromNeutralVPSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), ThermoPhase::setElementPotentials(), IdealSolidSolnPhase::setToEquilState(), vcs_VolPhase::transferElementsFM(), and Cantera::vcs_Cantera_to_vprob().

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.

Definition at line 172 of file Phase.cpp.

References Phase::m_mm.

Referenced by Phase::elementalMassFraction(), Phase::elementalMoleFraction(), Phase::elementName(), and Phase::nAtoms().

void checkElementArraySize ( size_t mm ) const

Check that an array size is at least nElements() Throws an exception if mm is less than nElements().

Used before calls which take an array pointer.

Definition at line 179 of file Phase.cpp.

References Phase::m_mm.

doublereal nAtoms	(	size_t	k,
		size_t	m
	)		const

Number of atoms of element m in species k.

Parameters

k	species index
m	element index

Definition at line 243 of file Phase.cpp.

References Phase::checkElementIndex(), Phase::checkSpeciesIndex(), Phase::m_mm, and Phase::m_speciesComp.

Referenced by Kinetics::checkReactionBalance(), Cantera::checkRxnElementBalance(), PDSS_HKFT::convertDGFormation(), Phase::elementalMassFraction(), Phase::elementalMoleFraction(), MolalityVPSSTP::findCLMIndex(), ElectrodeKinetics::identifyMetalPhase(), MultiPhase::init(), ChemEquil::initialize(), IonsFromNeutralVPSSTP::initThermoXML(), IdealSolidSolnPhase::setToEquilState(), and vcs_VolPhase::transferElementsFM().

void getAtoms	(	size_t	k,
		double *	atomArray
	)		const

Get a vector containing the atomic composition of species k.

Parameters

k	species index
atomArray	vector containing the atomic number in the species. Length: m_mm

Definition at line 250 of file Phase.cpp.

References Phase::m_mm, and Phase::m_speciesComp.

size_t speciesIndex ( const std::string & name ) const

Returns the index of a species named 'name' within the Phase object.

The first species in the phase will have an index 0, and the last one will have an index of nSpecies() - 1.

Parameters

name	String name of the species. It may also be in the form phaseName:speciesName

Returns: The index of the species. If the name is not found, the value npos is returned.

Definition at line 257 of file Phase.cpp.

References Cantera::getValue(), Phase::m_id, Phase::m_name, Phase::m_speciesIndices, Cantera::npos, and Cantera::parseSpeciesName().

Referenced by InterfaceKinetics::buildSurfaceArrhenius(), Kinetics::checkReactionBalance(), FlowReactor::componentIndex(), PDSS_IonsFromNeutral::constructPDSSXML(), Cantera::getCoverageDependence(), TransportFactory::getLiquidInteractionsTransportData(), TransportFactory::getLiquidSpeciesTransportData(), Cantera::getStick(), LiquidTranInteraction::init(), MaskellSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), FlowDevice::install(), Kinetics::kineticsSpeciesIndex(), MargulesVPSSTP::MargulesVPSSTP(), Phase::massFraction(), MixedSolventElectrolyte::MixedSolventElectrolyte(), Phase::moleFraction(), PhaseCombo_Interaction::PhaseCombo_Interaction(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), MolalityVPSSTP::report(), StFlow::restore(), Inlet1D::restore(), OutletRes1D::restore(), ReactingSurf1D::restore(), Reactor::speciesIndex(), Kinetics::speciesPhase(), and StFlow::StFlow().

string speciesName ( size_t k ) const

Name of the species with index k.

Parameters

k	index of the species

Definition at line 272 of file Phase.cpp.

References Phase::checkSpeciesIndex(), and Phase::m_speciesNames.

Referenced by StFlow::componentName(), ReactingSurf1D::componentName(), PDSS_ConstVol::constructPDSSFile(), PDSS_IonsFromNeutral::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_SSVol::constructPDSSFile(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), MolalityVPSSTP::findCLMIndex(), AqueousTransport::getLiquidTransportData(), Phase::getMassFractionsByName(), Phase::getMoleFractionsByName(), MultiPhase::init(), ChemEquil::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), PDSS_HKFT::initThermo(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_ConstVol::initThermoXML(), VPSSMgr_Water_HKFT::initThermoXML(), IdealMolalSoln::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), FlowDevice::install(), Kinetics::kineticsSpeciesName(), solveProb::print_header(), HMWSoln::printCoeffs(), PecosTransport::read_blottner_transport_table(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), MolalityVPSSTP::report(), ThermoPhase::report(), vcs_MultiPhaseEquil::reportCSV(), ThermoPhase::reportCSV(), StFlow::restore(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), StFlow::save(), Inlet1D::save(), OutletRes1D::save(), ReactingSurf1D::save(), SurfPhase::setCoveragesByName(), ChemEquil::setInitialMoles(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), Transport::setThermo(), Inlet1D::showSolution(), ReactingSurf1D::showSolution(), Phase::speciesSPName(), and ChemEquil::update().

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.

Parameters

k	Species index within the phase

Returns: The "phaseName:speciesName" string

Definition at line 297 of file Phase.cpp.

References Phase::m_name, and Phase::speciesName().

const vector< string > & speciesNames ( ) const

Return a const reference to the vector of species names.

Definition at line 278 of file Phase.cpp.

References Phase::m_speciesNames.

Referenced by IdealMolalSoln::initThermoXML(), DebyeHuckel::initThermoXML(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), TransportFactory::setupLiquidTransport(), and HighPressureGasTransport::viscosity().

size_t nSpecies ( ) const

inline

Returns the number of species in the phase.

Definition at line 265 of file Phase.h.

References Phase::m_kk.

Referenced by MultiPhase::addPhase(), InterfaceKinetics::applyVoltageKfwdCorrection(), Kinetics::assignShallowPointers(), MultiPhase::calcElemAbundances(), MultiPhaseEquil::computeReactionSteps(), PDSS_IonsFromNeutral::constructPDSSXML(), MargulesVPSSTP::cp_mole(), SolidTransport::electricalConductivity(), MargulesVPSSTP::enthalpy_mole(), MargulesVPSSTP::entropy_mole(), ChemEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_TP(), ChemEquil::estimateElementPotentials(), Reactor::evalSurfaces(), ThermoPhase::getActivities(), MetalPhase::getActivityConcentrations(), HighPressureGasTransport::getBinaryDiffCoeffs(), MetalPhase::getChemPotentials(), ImplicitSurfChem::getConcSpecies(), MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), MetalPhase::getEnthalpy_RT(), MetalPhase::getEntropy_R(), AqueousKinetics::getEquilibriumConstants(), MultiTransport::getMassFluxes(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), SolidTransport::getMixDiffCoeffs(), LTI_MoleFracs::getMixTransProp(), LTI_MassFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_Pairwise_Interaction::getMixTransProp(), LTI_StefanMaxwell_PPN::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), MultiTransport::getMolarFluxes(), MultiPhase::getMoles(), HighPressureGasTransport::getMultiDiffCoeffs(), MetalPhase::getStandardChemPotentials(), Reactor::getSurfaceInitialConditions(), Cantera::hasChargedSpecies(), ElectrodeKinetics::identifyMetalPhase(), ImplicitSurfChem::ImplicitSurfChem(), BulkKinetics::init(), GasTransport::init(), LiquidTranInteraction::init(), MultiPhase::init(), InterfaceKinetics::init(), PecosTransport::initGas(), ChemEquil::initialize(), DustyGasTransport::initialize(), IonsFromNeutralVPSSTP::initLengths(), VPSSMgr::initLengths(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), SingleSpeciesTP::initThermo(), FlowDevice::install(), LatticeSolidPhase::installSlavePhases(), IonsFromNeutralVPSSTP::IonsFromNeutralVPSSTP(), solveProb::print_header(), vcs_MultiPhaseEquil::reportCSV(), ThermoPhase::reportCSV(), StFlow::restore(), Phase::restoreState(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), Phase::saveState(), Kinetics::selectPhase(), ImplicitSurfChem::setConcSpecies(), Wall::setKinetics(), MultiPhase::setMoles(), SolidTransport::setParameters(), LTI_Pairwise_Interaction::setParameters(), LTI_StefanMaxwell_PPN::setParameters(), MultiPhase::setPhaseMoleFractions(), Transport::setThermo(), ReactorBase::setThermoMgr(), TransportFactory::setupLiquidTransport(), TransportFactory::setupSolidTransport(), Inlet1D::showSolution(), solveSP::solveSP(), Reactor::speciesIndex(), StFlow::StFlow(), HighPressureGasTransport::thermalConductivity(), vcs_VolPhase::transferElementsFM(), InterfaceKinetics::updateExchangeCurrentQuantities(), AqueousKinetics::updateKc(), InterfaceKinetics::updateMu0(), Reactor::updateSurfaceState(), MultiTransport::updateThermal_T(), MultiPhase::uploadMoleFractionsFromPhases(), Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), and HighPressureGasTransport::viscosity().

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.

Definition at line 283 of file Phase.cpp.

References Phase::m_kk.

Referenced by Phase::concentration(), Phase::massFraction(), Phase::molecularWeight(), Phase::moleFraction(), Phase::nAtoms(), and Phase::speciesName().

void checkSpeciesArraySize ( size_t kk ) const

Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies().

Used before calls which take an array pointer.

Definition at line 290 of file Phase.cpp.

References Phase::m_kk.

void saveState ( vector_fp & state ) const

Save the current internal state of the phase Write to vector 'state' the current internal state.

Parameters

state output vector. Will be resized to nSpecies() + 2.

Definition at line 302 of file Phase.cpp.

References Phase::nSpecies().

Referenced by ChemEquil::equilibrate(), ThermoPhase::equilibrate(), ChemEquil::estimateEP_Brinkley(), TransportFactory::newTransport(), ReactorBase::setThermoMgr(), ReactorBase::syncState(), FlowReactor::updateState(), and Reactor::updateState().

void saveState	(	size_t	lenstate,
		doublereal *	state
	)		const

Write to array 'state' the current internal state.

Parameters

lenstate	length of the state array. Must be >= nSpecies()+2
state	output vector. Must be of length nSpecies() + 2 or greater.

Definition at line 307 of file Phase.cpp.

References Phase::density(), Phase::getMassFractions(), and Phase::temperature().

void restoreState ( const vector_fp & state )

Restore a state saved on a previous call to saveState.

Parameters

state State vector containing the previously saved state.

Definition at line 314 of file Phase.cpp.

Referenced by ChemEquil::equilibrate(), ThermoPhase::equilibrate(), ChemEquil::estimateEP_Brinkley(), FlowReactor::evalEqs(), Reactor::evalEqs(), FlowReactor::getInitialConditions(), Reactor::getInitialConditions(), MultiTransport::getMassFluxes(), FlowReactor::initialize(), Reactor::initialize(), TransportFactory::newTransport(), and ReactorBase::restoreState().

void restoreState	(	size_t	lenstate,
		const doublereal *	state
	)

Restore the state of the phase from a previously saved state vector.

Parameters

lenstate	Length of the state vector
state	Vector of state conditions.

Definition at line 319 of file Phase.cpp.

References Phase::nSpecies(), Phase::setDensity(), Phase::setMassFractions_NoNorm(), and Phase::setTemperature().

void setMoleFractionsByName ( const compositionMap & xMap )

Set the species mole fractions by name.

Species not listed by name in xMap are set to zero.

Parameters

xMap	map from species names to mole fraction values.

Definition at line 376 of file Phase.cpp.

References Cantera::getValue(), Phase::m_kk, Phase::setMoleFractions(), and Phase::speciesName().

Referenced by Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), MixtureFugacityTP::setStateFromXML(), and ThermoPhase::setStateFromXML().

void setMoleFractionsByName ( const std::string & x )

Set the mole fractions of a group of species by name.

Species which are not listed by name in the composition map are set to zero.

Parameters

x	string x in the form of a composition map

Definition at line 385 of file Phase.cpp.

References Cantera::parseCompString(), Phase::setMoleFractionsByName(), and Phase::speciesNames().

void setMassFractionsByName ( const compositionMap & yMap )

Set the species mass fractions by name.

Species not listed by name in yMap are set to zero.

Parameters

yMap	map from species names to mass fraction values.

Definition at line 415 of file Phase.cpp.

References Cantera::getValue(), Phase::m_kk, Phase::setMassFractions(), and Phase::speciesName().

Referenced by Phase::setMassFractionsByName(), ThermoPhase::setState_TPY(), Phase::setState_TRY(), MixtureFugacityTP::setStateFromXML(), and ThermoPhase::setStateFromXML().

void setMassFractionsByName ( const std::string & x )

Set the species mass fractions by name.

Species not listed by name in x are set to zero.

Parameters

x	String containing a composition map

Definition at line 424 of file Phase.cpp.

References Cantera::parseCompString(), Phase::setMassFractionsByName(), and Phase::speciesNames().

void setState_TRX	(	doublereal	t,
		doublereal	dens,
		const doublereal *	x
	)

Set the internally stored temperature (K), density, and mole fractions.

Parameters

t	Temperature in kelvin
dens	Density (kg/m^3)
x	vector of species mole fractions, length m_kk

Definition at line 429 of file Phase.cpp.

References Phase::setDensity(), Phase::setMoleFractions(), and Phase::setTemperature().

void setState_TRX	(	doublereal	t,
		doublereal	dens,
		const compositionMap &	x
	)

Set the internally stored temperature (K), density, and mole fractions.

Parameters

t	Temperature in kelvin
dens	Density (kg/m^3)
x	Composition Map containing the mole fractions. Species not included in the map are assumed to have a zero mole fraction.

Definition at line 443 of file Phase.cpp.

References Phase::setDensity(), Phase::setMoleFractionsByName(), and Phase::setTemperature().

void setState_TRY	(	doublereal	t,
		doublereal	dens,
		const doublereal *	y
	)

Set the internally stored temperature (K), density, and mass fractions.

Parameters

t	Temperature in kelvin
dens	Density (kg/m^3)
y	vector of species mass fractions, length m_kk

Definition at line 450 of file Phase.cpp.

References Phase::setDensity(), Phase::setMassFractions(), and Phase::setTemperature().

void setState_TRY	(	doublereal	t,
		doublereal	dens,
		const compositionMap &	y
	)

Set the internally stored temperature (K), density, and mass fractions.

Parameters

t	Temperature in kelvin
dens	Density (kg/m^3)
y	Composition Map containing the mass fractions. Species not included in the map are assumed to have a zero mass fraction.

Definition at line 457 of file Phase.cpp.

References Phase::setDensity(), Phase::setMassFractionsByName(), and Phase::setTemperature().

void setState_TNX	(	doublereal	t,
		doublereal	n,
		const doublereal *	x
	)

Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.

Parameters

t	Temperature in kelvin
n	molar density (kmol/m^3)
x	vector of species mole fractions, length m_kk

Definition at line 436 of file Phase.cpp.

References Phase::setMolarDensity(), Phase::setMoleFractions(), and Phase::setTemperature().

void setState_TR	(	doublereal	t,
		doublereal	rho
	)

Set the internally stored temperature (K) and density (kg/m^3)

Parameters

t	Temperature in kelvin
rho	Density (kg/m^3)

Definition at line 464 of file Phase.cpp.

References Phase::setDensity(), and Phase::setTemperature().

Referenced by PureFluidPhase::setState_HP(), PureFluidPhase::setState_SP(), PureFluidPhase::setState_SV(), PureFluidPhase::setState_UV(), and Reactor::updateState().

void setState_TX	(	doublereal	t,
		doublereal *	x
	)

Set the internally stored temperature (K) and mole fractions.

Parameters

t	Temperature in kelvin
x	vector of species mole fractions, length m_kk

Definition at line 470 of file Phase.cpp.

References Phase::setMoleFractions(), and Phase::setTemperature().

void setState_TY	(	doublereal	t,
		doublereal *	y
	)

Set the internally stored temperature (K) and mass fractions.

Parameters

t	Temperature in kelvin
y	vector of species mass fractions, length m_kk

Definition at line 476 of file Phase.cpp.

References Phase::setMassFractions(), and Phase::setTemperature().

void setState_RX	(	doublereal	rho,
		doublereal *	x
	)

Set the density (kg/m^3) and mole fractions.

Parameters

rho	Density (kg/m^3)
x	vector of species mole fractions, length m_kk

Definition at line 482 of file Phase.cpp.

References Phase::setDensity(), and Phase::setMoleFractions().

void setState_RY	(	doublereal	rho,
		doublereal *	y
	)

Set the density (kg/m^3) and mass fractions.

Parameters

rho	Density (kg/m^3)
y	vector of species mass fractions, length m_kk

Definition at line 488 of file Phase.cpp.

References Phase::setDensity(), and Phase::setMassFractions().

doublereal molecularWeight ( size_t k ) const

Molecular weight of species k.

Parameters

k	index of species `k`

Returns: Returns the molecular weight of species k.

Definition at line 494 of file Phase.cpp.

References Phase::checkSpeciesIndex(), and Phase::m_molwts.

Referenced by VPSSMgr_Water_ConstVol::_updateRefStateThermo(), VPSSMgr_Water_HKFT::_updateRefStateThermo(), VPSSMgr_Water_ConstVol::_updateStandardStateThermo(), VPSSMgr_Water_HKFT::_updateStandardStateThermo(), InterfaceKinetics::buildSurfaceArrhenius(), SingleSpeciesTP::cv_mole(), Phase::elementalMassFraction(), SingleSpeciesTP::getPartialMolarVolumes(), SingleSpeciesTP::getStandardVolumes(), VPSSMgr_Water_ConstVol::getStandardVolumes_ref(), PDSS::initThermo(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_Water_HKFT::initThermoXML(), PDSS_ConstVol::initThermoXML(), PDSS_SSVol::initThermoXML(), RxnMolChange::RxnMolChange(), MolalityVPSSTP::setSolvent(), LiquidTransport::stefan_maxwell_solve(), and Cantera::vcs_Cantera_to_vprob().

void getMolecularWeights ( vector_fp & weights ) const

Copy the vector of molecular weights into vector weights.

Parameters

weights Output vector of molecular weights (kg/kmol)

Definition at line 500 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights ( doublereal * weights ) const

Copy the vector of molecular weights into array weights.

Parameters

weights Output array of molecular weights (kg/kmol)

Definition at line 509 of file Phase.cpp.

References Phase::molecularWeights().

const vector_fp & molecularWeights ( ) const

Return a const reference to the internal vector of molecular weights.

units = kg / kmol

Definition at line 515 of file Phase.cpp.

References Phase::m_molwts.

Referenced by ReactingSurf1D::eval(), FlowReactor::evalEqs(), Reactor::evalEqs(), Reactor::evalSurfaces(), Phase::getMolecularWeights(), MixTransport::getSpeciesFluxes(), PecosTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), Cantera::getStick(), PecosTransport::initGas(), DustyGasTransport::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), TransportFactory::setupLiquidTransport(), TransportFactory::setupSolidTransport(), AqueousTransport::stefan_maxwell_solve(), LiquidTransport::stefan_maxwell_solve(), and StFlow::StFlow().

doublereal size ( size_t k ) const

inline

This routine returns the size of species k.

Parameters

k	index of the species

Returns: The size of the species. Units are meters.

Definition at line 411 of file Phase.h.

References Phase::m_speciesSize.

Referenced by InterfaceKinetics::buildSurfaceArrhenius(), SurfPhase::entropy_mole(), ReactingSurf1D::eval(), Reactor::evalSurfaces(), SurfPhase::getCoverages(), SurfPhase::initThermo(), MolarityIonicVPSSTP::initThermoXML(), PhaseCombo_Interaction::initThermoXML(), SurfPhase::setCoverages(), SurfPhase::setCoveragesNoNorm(), and SurfPhase::standardConcentration().

void getMoleFractionsByName ( compositionMap & x ) const

Get the mole fractions by name.

Parameters

[out] x composition map containing the species mole fractions.

Deprecated:: To be removed after Cantera 2.2. use compositionMap getMoleFractionsByName(double threshold) instead.

Definition at line 520 of file Phase.cpp.

References Phase::m_kk, Phase::moleFraction(), Phase::speciesName(), and Cantera::warn_deprecated().

compositionMap getMoleFractionsByName ( double threshold = 0.0 ) const

Get the mole fractions by name.

Parameters

threshold Exclude species with mole fractions less than or equal to this threshold.

Returns: Map of species names to mole fractions

Definition at line 532 of file Phase.cpp.

References Phase::m_kk, Phase::moleFraction(), and Phase::speciesName().

doublereal moleFraction ( size_t k ) const

Return the mole fraction of a single species.

Parameters

k	species index

Returns: Mole fraction of the species

Definition at line 561 of file Phase.cpp.

References Phase::checkSpeciesIndex(), Phase::m_mmw, and Phase::m_ym.

Referenced by Phase::chargeDensity(), SolidTransport::electricalConductivity(), Phase::elementalMoleFraction(), MaskellSolidSolnPhase::enthalpy_mole(), MaskellSolidSolnPhase::entropy_mole(), SurfPhase::entropy_mole(), ChemEquil::equilibrate(), IdealMolalSoln::getActivities(), DebyeHuckel::getActivities(), HMWSoln::getActivities(), MaskellSolidSolnPhase::getActivityCoefficients(), MolalityVPSSTP::getActivityCoefficients(), MaskellSolidSolnPhase::getActivityConcentrations(), IdealSolnGasVPSS::getActivityConcentrations(), RedlichKwongMFTP::getActivityConcentrations(), ConstDensityThermo::getChemPotentials(), MaskellSolidSolnPhase::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), LatticePhase::getChemPotentials(), IdealGasPhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), IdealMolalSoln::getMolalityActivityCoefficients(), Phase::getMoleFractionsByName(), IdealSolnGasVPSS::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), LatticePhase::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), Phase::moleFraction(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), ChemEquil::setInitialMoles(), and ElectrodeKinetics::updateROP().

doublereal moleFraction ( const std::string & name ) const

Return the mole fraction of a single species.

Parameters

name	String name of the species

Returns: Mole fraction of the species

Definition at line 567 of file Phase.cpp.

References Phase::moleFraction(), Cantera::npos, and Phase::speciesIndex().

compositionMap getMassFractionsByName ( double threshold = 0.0 ) const

Get the mass fractions by name.

Parameters

threshold Exclude species with mass fractions less than or equal to this threshold.

Returns: Map of species names to mass fractions

Definition at line 544 of file Phase.cpp.

References Phase::m_kk, Phase::massFraction(), and Phase::speciesName().

doublereal massFraction ( size_t k ) const

Return the mass fraction of a single species.

Parameters

k	species index

Returns: Mass fraction of the species

Definition at line 582 of file Phase.cpp.

References Phase::checkSpeciesIndex(), and Phase::m_y.

Referenced by Phase::elementalMassFraction(), and Phase::getMassFractionsByName().

doublereal massFraction ( const std::string & name ) const

Return the mass fraction of a single species.

Parameters

name	String name of the species

Returns: Mass Fraction of the species

Definition at line 588 of file Phase.cpp.

References Phase::massFractions(), Cantera::npos, and Phase::speciesIndex().

void getMoleFractions ( doublereal *const x ) const

Get the species mole fraction vector.

Parameters

x	On return, x contains the mole fractions. Must have a length greater than or equal to the number of species.

Definition at line 556 of file Phase.cpp.

References Phase::m_mmw, Phase::m_ym, and Cantera::scale().

Referenced by MaskellSolidSolnPhase::calcDensity(), IdealMolalSoln::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), IdealMolalSoln::enthalpy_mole(), HMWSoln::enthalpy_mole(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), LatticePhase::getActivityConcentrations(), HighPressureGasTransport::getBinaryDiffCoeffs(), MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), MultiTransport::getMassFluxes(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), LTI_MoleFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_Pairwise_Interaction::getMixTransProp(), LTI_StefanMaxwell_PPN::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), LatticeSolidPhase::getMoleFractions(), HighPressureGasTransport::getMultiDiffCoeffs(), DustyGasTransport::initialize(), HMWSoln::printCoeffs(), HMWSoln::relative_molal_enthalpy(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), ThermoPhase::report(), ThermoPhase::reportCSV(), MixtureFugacityTP::setConcentrations(), MixtureFugacityTP::setMassFractions(), MixtureFugacityTP::setMassFractions_NoNorm(), MolalityVPSSTP::setMolalitiesByName(), MixtureFugacityTP::setMoleFractions(), MixtureFugacityTP::setMoleFractions_NoNorm(), MultiPhase::setMoles(), ThermoPhase::setReferenceComposition(), MixtureFugacityTP::setState_TP(), MixtureFugacityTP::setState_TR(), AqueousTransport::stefan_maxwell_solve(), HighPressureGasTransport::thermalConductivity(), ChemEquil::update(), MultiTransport::update_C(), MixTransport::update_C(), PecosTransport::update_C(), AqueousTransport::update_C(), SimpleTransport::update_C(), LiquidTransport::update_C(), solveSP::updateMFKinSpecies(), DustyGasTransport::updateTransport_C(), MultiPhase::uploadMoleFractionsFromPhases(), and HighPressureGasTransport::viscosity().

void setMoleFractions ( const doublereal *const x )

virtual

Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector.

Internally, the Phase object will normalize this vector before storing its contents.

Parameters

x	Array of unnormalized mole fraction values (input). Must have a length greater than or equal to the number of species, m_kk.

Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, SingleSpeciesTP, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 331 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_stateNum, Phase::m_y, and Phase::m_ym.

Referenced by ChemEquil::calcEmoles(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), IonsFromNeutralVPSSTP::setConcentrations(), IonsFromNeutralVPSSTP::setMassFractions(), IonsFromNeutralVPSSTP::setMassFractions_NoNorm(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), Inlet1D::setMoleFractions(), IdealSolidSolnPhase::setMoleFractions(), OutletRes1D::setMoleFractions(), LatticeSolidPhase::setMoleFractions(), MixtureFugacityTP::setMoleFractions(), LatticePhase::setMoleFractions(), IonsFromNeutralVPSSTP::setMoleFractions(), IdealSolidSolnPhase::setMoleFractions_NoNorm(), LatticePhase::setMoleFractions_NoNorm(), Phase::setMoleFractionsByName(), ThermoPhase::setState_PX(), Phase::setState_RX(), Phase::setState_TNX(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), and Phase::setState_TX().

void setMoleFractions_NoNorm ( const doublereal *const x )

virtual

Set the mole fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters

x	Input vector of mole fractions. Length is m_kk.

Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 367 of file Phase.cpp.

References Cantera::dot(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_stateNum, Phase::m_y, and Phase::m_ym.

Referenced by MixtureFugacityTP::setMoleFractions_NoNorm(), and IonsFromNeutralVPSSTP::setMoleFractions_NoNorm().

void getMassFractions ( doublereal *const y ) const

Get the species mass fractions.

Parameters

[out] y Array of mass fractions, length nSpecies()

Definition at line 598 of file Phase.cpp.

References Phase::m_y.

Referenced by StFlow::_getInitialSoln(), ThermoPhase::getCsvReportData(), FlowReactor::getInitialConditions(), Reactor::getInitialConditions(), LTI_MassFracs::getMixTransProp(), ThermoPhase::report(), Phase::saveState(), Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), and LiquidTransport::update_C().

const doublereal* massFractions ( ) const

inline

Return a const pointer to the mass fraction array.

Definition at line 482 of file Phase.h.

References Phase::m_y.

Referenced by Reactor::evalEqs(), MultiTransport::getMassFluxes(), MultiTransport::getSpeciesFluxes(), MixTransport::getSpeciesFluxes(), PecosTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), and Phase::massFraction().

void setMassFractions ( const doublereal *const y )

virtual

Set the mass fractions to the specified values and normalize them.

Parameters

[in] y Array of unnormalized mass fraction values. Length must be greater than or equal to the number of species. The Phase object will normalize this vector before storing its contents.

Reimplemented in IonsFromNeutralVPSSTP, LatticePhase, SingleSpeciesTP, GibbsExcessVPSSTP, LatticeSolidPhase, MixtureFugacityTP, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 390 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_stateNum, Phase::m_y, Phase::m_ym, and Cantera::scale().

Referenced by IdealSolidSolnPhase::setMassFractions(), MixtureFugacityTP::setMassFractions(), LatticePhase::setMassFractions(), Phase::setMassFractionsByName(), ThermoPhase::setState_PY(), Phase::setState_RY(), ThermoPhase::setState_TPY(), Phase::setState_TRY(), Phase::setState_TY(), and FlowReactor::updateState().

void setMassFractions_NoNorm ( const doublereal *const y )

virtual

Set the mass fractions to the specified values without normalizing.

This is useful when the normalization condition is being handled by some other means, for example by a constraint equation as part of a larger set of equations.

Parameters

y	Input vector of mass fractions. Length is m_kk.

Reimplemented in IonsFromNeutralVPSSTP, LatticePhase, GibbsExcessVPSSTP, LatticeSolidPhase, MixtureFugacityTP, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 404 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_stateNum, Phase::m_y, and Phase::m_ym.

Referenced by Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), IdealSolidSolnPhase::setMassFractions_NoNorm(), MixtureFugacityTP::setMassFractions_NoNorm(), LatticePhase::setMassFractions_NoNorm(), and Reactor::updateState().

void getConcentrations ( doublereal *const c ) const

Get the species concentrations (kmol/m^3).

Parameters

[out] c The vector of species concentrations. Units are kmol/m^3. The length of the vector must be greater than or equal to the number of species within the phase.

Definition at line 609 of file Phase.cpp.

References Phase::m_dens, Phase::m_ym, and Cantera::scale().

Referenced by InterfaceKinetics::_update_rates_C(), ConstDensityThermo::getActivityConcentrations(), IdealSolnGasVPSS::getActivityConcentrations(), SurfPhase::getActivityConcentrations(), IdealGasPhase::getActivityConcentrations(), ImplicitSurfChem::getConcSpecies(), SurfPhase::getCoverages(), solveSP::solveSurfProb(), SimpleTransport::update_C(), and LiquidTransport::update_C().

doublereal concentration ( const size_t k ) const

Concentration of species k.

If k is outside the valid range, an exception will be thrown.

Parameters

[in] k Index of the species within the phase.

Returns: Returns the concentration of species k (kmol m-3).

Definition at line 603 of file Phase.cpp.

References Phase::checkSpeciesIndex(), Phase::m_dens, Phase::m_rmolwts, and Phase::m_y.

Referenced by SurfPhase::entropy_mole().

void setConcentrations ( const doublereal *const conc )

virtual

Set the concentrations to the specified values within the phase.

We set the concentrations here and therefore we set the overall density of the phase. We hold the temperature constant during this operation. Therefore, we have possibly changed the pressure of the phase by calling this routine.

Parameters

[in] conc Array of concentrations in dimensional units. For bulk phases c[k] is the concentration of the kth species in kmol/m3. For surface phases, c[k] is the concentration in kmol/m2. The length of the vector is the number of species in the phase.

Reimplemented in IonsFromNeutralVPSSTP, GibbsExcessVPSSTP, LatticePhase, MixtureFugacityTP, LatticeSolidPhase, IdealSolidSolnPhase, and RedlichKwongMFTP.

Definition at line 614 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_stateNum, Phase::m_y, Phase::m_ym, and Phase::setDensity().

Referenced by IdealSolidSolnPhase::setConcentrations(), MixtureFugacityTP::setConcentrations(), LatticePhase::setConcentrations(), ImplicitSurfChem::setConcSpecies(), SurfPhase::setCoverages(), and SurfPhase::setCoveragesNoNorm().

doublereal elementalMassFraction ( const size_t m ) const

Elemental mass fraction of element m.

The elemental mass fraction \(Z_{\mathrm{mass},m}\) of element \(m\) is defined as

\[ Z_{\mathrm{mass},m} = \sum_k \frac{a_{m,k} M_m}{M_k} Y_k \]

with \(a_{m,k}\) being the number of atoms of element \(m\) in species \(k\), \(M_m\) the atomic weight of element \(m\), \(M_k\) the molecular weight of species \(k\), and \(Y_k\) the mass fraction of species \(k\).

Parameters

[in] m Index of the element within the phase. If m is outside the valid range, an exception will be thrown.

Returns: the elemental mass fraction of element m.

Definition at line 634 of file Phase.cpp.

References Phase::atomicWeight(), Phase::checkElementIndex(), Phase::m_kk, Phase::massFraction(), Phase::molecularWeight(), and Phase::nAtoms().

doublereal elementalMoleFraction ( const size_t m ) const

Elemental mole fraction of element m.

The elemental mole fraction \(Z_{\mathrm{mole},m}\) of element \(m\) is the number of atoms of element m divided by the total number of atoms. It is defined as:

\[ Z_{\mathrm{mole},m} = \frac{\sum_k a_{m,k} X_k} {\sum_k \sum_j a_{j,k} X_k} \]

with \(a_{m,k}\) being the number of atoms of element \(m\) in species \(k\), \(\sum_j\) being a sum over all elements, and \(X_k\) being the mole fraction of species \(k\).

Parameters

[in] m Index of the element within the phase. If m is outside the valid range, an exception will be thrown.

Returns: the elemental mole fraction of element m.

Definition at line 645 of file Phase.cpp.

References Phase::checkElementIndex(), Phase::m_kk, Phase::moleFraction(), Phase::nAtoms(), and Phase::nElements().

const doublereal * moleFractdivMMW ( ) const

Returns a const pointer to the start of the moleFraction/MW array.

This array is the array of mole fractions, each divided by the mean molecular weight.

Definition at line 577 of file Phase.cpp.

References Phase::m_ym.

Referenced by IdealSolnGasVPSS::calcDensity(), RedlichKwongMFTP::calcDensity(), IdealSolidSolnPhase::calcDensity(), and IdealSolidSolnPhase::getActivityConcentrations().

doublereal charge ( size_t k ) const

inline

Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge.

Parameters

k	species index

Definition at line 578 of file Phase.h.

References Phase::m_speciesCharge.

doublereal chargeDensity ( ) const

Charge density [C/m^3].

Definition at line 678 of file Phase.cpp.

References Phase::charge(), Phase::m_kk, and Phase::moleFraction().

size_t nDim ( ) const

inline

Returns the number of spatial dimensions (1, 2, or 3)

Definition at line 586 of file Phase.h.

References Phase::m_ndim.

void setNDim ( size_t ndim )

inline

Set the number of spatial dimensions (1, 2, or 3).

The number of spatial dimensions is used for vector involving directions.

Parameters

ndim	Input number of dimensions.

Definition at line 593 of file Phase.h.

References Phase::m_ndim.

Referenced by EdgePhase::EdgePhase(), FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::importPhase(), EdgePhase::operator=(), and SurfPhase::SurfPhase().

doublereal temperature ( ) const

inline

Temperature (K).

Returns: The temperature of the phase

Definition at line 602 of file Phase.h.

References Phase::m_temp.

virtual doublereal density ( ) const

inlinevirtual

Density (kg/m^3).

Returns: The density of the phase

Reimplemented in HMWSoln.

Definition at line 608 of file Phase.h.

References Phase::m_dens.

Referenced by MixtureFugacityTP::calculatePsat(), SingleSpeciesTP::cv_mole(), HMWSoln::density(), WaterSSTP::dthermalExpansionCoeffdT(), FlowReactor::evalEqs(), WaterSSTP::getCp_R_ref(), WaterSSTP::getEnthalpy_RT_ref(), WaterSSTP::getEntropy_R_ref(), WaterSSTP::getGibbs_RT_ref(), Reactor::getInitialConditions(), MultiTransport::getMassFluxes(), ConstDensityThermo::getParameters(), StoichSubstance::getParameters(), StoichSubstanceSSTP::getParameters(), MetalSHEelectrons::getParameters(), SingleSpeciesTP::getPartialMolarVolumes(), MultiTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), SingleSpeciesTP::getStandardVolumes(), WaterSSTP::getStandardVolumes_ref(), RedlichKwongMFTP::hresid(), Phase::molarDensity(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), WaterSSTP::satPressure(), Phase::saveState(), MaskellSolidSolnPhase::setDensity(), IdealSolidSolnPhase::setDensity(), IdealMolalSoln::setDensity(), DebyeHuckel::setDensity(), WaterSSTP::setPressure(), MixtureFugacityTP::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), WaterSSTP::setTemperature(), PureFluidPhase::setTPXState(), RedlichKwongMFTP::sresid(), Reactor::syncState(), ChemEquil::update(), SimpleTransport::update_C(), LiquidTransport::update_C(), StFlow::updateThermo(), StFlow::updateTransport(), WaterSSTP::vaporFraction(), and MixtureFugacityTP::z().

doublereal molarDensity ( ) const

Molar density (kmol/m^3).

Returns: The molar density of the phase

Definition at line 663 of file Phase.cpp.

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

Referenced by solveSP::calc_t(), SolidTransport::electricalConductivity(), ConstDensityThermo::enthalpy_mole(), StoichSubstance::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), ConstDensityThermo::getChemPotentials(), StoichSubstanceSSTP::getEnthalpy_RT(), StoichSubstanceSSTP::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), LatticePhase::getParameters(), PureFluidPhase::getPartialMolarVolumes(), StoichSubstance::getPartialMolarVolumes(), IdealGasPhase::getPartialMolarVolumes(), MixTransport::getSpeciesFluxes(), PecosTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), StoichSubstance::getStandardVolumes(), IdealGasPhase::getStandardVolumes(), StoichSubstance::intEnergy_mole(), Phase::molarVolume(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), PecosTransport::pressure_ig(), IdealMolalSoln::setMolarDensity(), DebyeHuckel::setMolarDensity(), ConstDensityThermo::standardConcentration(), and GasKinetics::update_rates_C().

doublereal molarVolume ( ) const

Molar volume (m^3/kmol).

Returns: The molar volume of the phase

Definition at line 673 of file Phase.cpp.

References Phase::molarDensity().

Referenced by RedlichKwongMFTP::cp_mole(), HMWSoln::cv_mole(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), ThermoPhase::intEnergy_mole(), RedlichKwongMFTP::pressureDerivatives(), MixtureFugacityTP::setState_TR(), LiquidTransport::stefan_maxwell_solve(), and HighPressureGasTransport::thermalConductivity().

virtual void setDensity ( const doublereal density_ )

inlinevirtual

Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable.

Parameters

[in] density_ density (kg/m^3).

Reimplemented in HMWSoln, DebyeHuckel, WaterSSTP, IdealMolalSoln, IdealSolidSolnPhase, and MaskellSolidSolnPhase.

Definition at line 623 of file Phase.h.

References Phase::m_dens.

Referenced by IdealSolnGasVPSS::calcDensity(), MaskellSolidSolnPhase::calcDensity(), RedlichKwongMFTP::calcDensity(), IdealSolidSolnPhase::calcDensity(), IdealMolalSoln::calcDensity(), LatticeSolidPhase::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), WaterSSTP::initThermoXML(), StoichSubstanceSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), electrodeElectron::initThermoXML(), Phase::restoreState(), Phase::setConcentrations(), WaterSSTP::setDensity(), ConstDensityThermo::setParameters(), StoichSubstance::setParameters(), StoichSubstanceSSTP::setParameters(), MetalSHEelectrons::setParameters(), electrodeElectron::setParameters(), SemiconductorPhase::setParametersFromXML(), MetalPhase::setParametersFromXML(), ConstDensityThermo::setParametersFromXML(), StoichSubstance::setParametersFromXML(), StoichSubstanceSSTP::setParametersFromXML(), MetalSHEelectrons::setParametersFromXML(), PureFluidPhase::setPressure(), IdealGasPhase::setPressure(), ThermoPhase::setState_HPorUV(), PureFluidPhase::setState_Psat(), Phase::setState_RX(), Phase::setState_RY(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), MixtureFugacityTP::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), MixtureFugacityTP::setState_TR(), Phase::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), PureFluidPhase::setState_Tsat(), SingleSpeciesTP::setState_UV(), ThermoPhase::setStateFromXML(), and Reactor::updateState().

void setMolarDensity ( const doublereal molarDensity )

virtual

Set the internally stored molar density (kmol/m^3) of the phase.

Parameters

[in] molarDensity Input molar density (kmol/m^3).

Reimplemented in HMWSoln, DebyeHuckel, IdealMolalSoln, IdealSolidSolnPhase, and MaskellSolidSolnPhase.

Definition at line 668 of file Phase.cpp.

References Phase::m_dens, and Phase::meanMolecularWeight().

Referenced by LatticePhase::calcDensity(), LatticePhase::setParameters(), and Phase::setState_TNX().

virtual void setTemperature ( const doublereal temp )

inlinevirtual

Set the internally stored temperature of the phase (K).

Parameters

temp	Temperature in Kelvin

Reimplemented in HMWSoln, DebyeHuckel, IonsFromNeutralVPSSTP, WaterSSTP, MixtureFugacityTP, VPStandardStateTP, and RedlichKwongMFTP.

Definition at line 638 of file Phase.h.

References Phase::m_temp.

Referenced by ChemEquil::equilibrate(), ReactingSurf1D::eval(), Reactor::evalSurfaces(), WaterSSTP::initThermoXML(), Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), ThermoPhase::setState_conditional_TP(), PureFluidPhase::setState_Psat(), SingleSpeciesTP::setState_SV(), Phase::setState_TNX(), VPStandardStateTP::setState_TP(), IdealMolalSoln::setState_TP(), MixtureFugacityTP::setState_TP(), DebyeHuckel::setState_TP(), ThermoPhase::setState_TP(), HMWSoln::setState_TP(), MixtureFugacityTP::setState_TR(), Phase::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), PureFluidPhase::setState_Tsat(), Phase::setState_TX(), Phase::setState_TY(), SingleSpeciesTP::setState_UV(), SurfPhase::setStateFromXML(), ThermoPhase::setStateFromXML(), RedlichKwongMFTP::setTemperature(), WaterSSTP::setTemperature(), and ChemEquil::setToEquilState().

doublereal mean_X ( const doublereal *const Q ) const

Evaluate the mole-fraction-weighted mean of an array Q.

\[ \sum_k X_k Q_k. \]

Q should contain pure-species molar property values.

Parameters

[in] Q Array of length m_kk that is to be averaged.

Returns: mole-fraction-weighted mean of Q

Definition at line 687 of file Phase.cpp.

References Phase::m_mmw, and Phase::m_ym.

Referenced by ConstDensityThermo::cp_mole(), IdealSolnGasVPSS::cp_mole(), RedlichKwongMFTP::cp_mole(), IdealSolidSolnPhase::cp_mole(), IdealMolalSoln::cp_mole(), IonsFromNeutralVPSSTP::cp_mole(), SurfPhase::cp_mole(), LatticePhase::cp_mole(), IdealGasPhase::cp_mole(), DebyeHuckel::cp_mole(), HMWSoln::cp_mole(), IonsFromNeutralVPSSTP::cv_mole(), ConstDensityThermo::enthalpy_mole(), IdealSolnGasVPSS::enthalpy_mole(), MaskellSolidSolnPhase::enthalpy_mole(), RedlichKwongMFTP::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), IdealMolalSoln::enthalpy_mole(), IonsFromNeutralVPSSTP::enthalpy_mole(), SurfPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), IdealGasPhase::enthalpy_mole(), DebyeHuckel::enthalpy_mole(), HMWSoln::enthalpy_mole(), ConstDensityThermo::entropy_mole(), IdealSolnGasVPSS::entropy_mole(), MaskellSolidSolnPhase::entropy_mole(), RedlichKwongMFTP::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), IdealMolalSoln::entropy_mole(), IonsFromNeutralVPSSTP::entropy_mole(), LatticePhase::entropy_mole(), IdealGasPhase::entropy_mole(), DebyeHuckel::entropy_mole(), HMWSoln::entropy_mole(), IdealSolidSolnPhase::gibbs_mole(), IdealMolalSoln::gibbs_mole(), IonsFromNeutralVPSSTP::gibbs_mole(), DebyeHuckel::gibbs_mole(), HMWSoln::gibbs_mole(), IdealMolalSoln::intEnergy_mole(), and HMWSoln::relative_enthalpy().

doublereal mean_X ( const vector_fp & Q ) const

Evaluate the mole-fraction-weighted mean of an array Q.

\[ \sum_k X_k Q_k. \]

Q should contain pure-species molar property values.

Parameters

[in] Q Array of length m_kk that is to be averaged.

Returns: mole-fraction-weighted mean of Q

Definition at line 692 of file Phase.cpp.

References Phase::m_mmw, and Phase::m_ym.

doublereal mean_Y ( const doublereal *const Q ) const

Evaluate the mass-fraction-weighted mean of an array Q.

\[ \sum_k Y_k Q_k \]

Parameters

[in] Q Array of species property values in mass units.

Returns: The mass-fraction-weighted mean of Q.

Deprecated:: Unused. To be removed after Cantera 2.2.

Definition at line 697 of file Phase.cpp.

References Cantera::dot(), Phase::m_y, and Cantera::warn_deprecated().

doublereal meanMolecularWeight ( ) const

inline

The mean molecular weight. Units: (kg/kmol)

Definition at line 669 of file Phase.h.

References Phase::m_mmw.

Referenced by IdealSolnGasVPSS::calcDensity(), MaskellSolidSolnPhase::calcDensity(), IdealMolalSoln::calcDensity(), LatticePhase::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), MixtureFugacityTP::calculatePsat(), ThermoPhase::cp_mass(), RedlichKwongMFTP::critDensity(), ThermoPhase::cv_mass(), RedlichKwongMFTP::densityCalc(), MixtureFugacityTP::densityCalc(), RedlichKwongMFTP::densSpinodalGas(), RedlichKwongMFTP::densSpinodalLiquid(), ThermoPhase::enthalpy_mass(), ThermoPhase::entropy_mass(), IdealSolidSolnPhase::getActivityConcentrations(), PecosTransport::getMixDiffCoeffs(), AqueousTransport::getMixDiffCoeffs(), PecosTransport::getMixDiffCoeffsMass(), MultiTransport::getMultiDiffCoeffs(), HighPressureGasTransport::getMultiDiffCoeffs(), WaterSSTP::getStandardVolumes_ref(), ThermoPhase::gibbs_mass(), RedlichKwongMFTP::hresid(), ThermoPhase::intEnergy_mass(), Phase::molarDensity(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), Phase::setMolarDensity(), IdealGasPhase::setPressure(), RedlichKwongMFTP::sresid(), SimpleTransport::update_C(), LiquidTransport::update_C(), StFlow::updateThermo(), StFlow::updateTransport(), HighPressureGasTransport::viscosity(), and MixtureFugacityTP::z().

doublereal sum_xlogx ( ) const

Evaluate \( \sum_k X_k \log X_k \).

Returns: The indicated sum. Dimensionless.

Definition at line 703 of file Phase.cpp.

References Phase::m_mmw, Phase::m_ym, and Cantera::sum_xlogx().

Referenced by ConstDensityThermo::entropy_mole(), IdealSolnGasVPSS::entropy_mole(), RedlichKwongMFTP::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), LatticePhase::entropy_mole(), IdealGasPhase::entropy_mole(), and IdealSolidSolnPhase::gibbs_mole().

doublereal sum_xlogQ ( doublereal *const Q ) const

Evaluate \( \sum_k X_k \log Q_k \).

Parameters

Q	Vector of length m_kk to take the log average of

Returns: The indicated sum.

Deprecated:: Unused. To be removed after Cantera 2.2.

Definition at line 708 of file Phase.cpp.

References Phase::m_mmw, Phase::m_ym, Cantera::sum_xlogQ(), and Cantera::warn_deprecated().

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.

Parameters

symbol	Atomic symbol std::string.
weight	Atomic mass in amu.
atomicNumber	Atomic number of the element (unitless)
entropy298	Entropy of the element at 298 K and 1 bar in its most stable form. The default is the value ENTROPY298_UNKNOWN, which is interpreted as an unknown, and if used will cause Cantera to throw an error.
elem_type	Specifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.

Returns: index of the element added

Definition at line 714 of file Phase.cpp.

References CT_ELEM_TYPE_ELECTRONCHARGE, Cantera::LookupWtElements(), Phase::m_atomicNumbers, Phase::m_atomicWeights, Phase::m_elem_type, Phase::m_elementNames, Phase::m_entropy298, Phase::m_kk, Phase::m_mm, and Phase::m_speciesComp.

Referenced by Phase::addElement(), Phase::addSpecies(), Phase::addUniqueElement(), Phase::addUniqueElementAfterFreeze(), FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::installElements(), and LatticeSolidPhase::installSlavePhases().

void addElement ( const XML_Node & e )

Add an element from an XML specification.

Parameters

e	Reference to the XML_Node where the element is described.

Deprecated:: . To be removed after Cantera 2.2.

Definition at line 771 of file Phase.cpp.

References Phase::addElement(), XML_Node::child(), ENTROPY298_UNKNOWN, Cantera::fpValue(), Cantera::fpValueCheck(), XML_Node::hasAttrib(), XML_Node::hasChild(), Cantera::stripws(), and Cantera::warn_deprecated().

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.

If not unique, nothing is done.

Parameters

symbol	String symbol of the element
weight	Atomic weight of the element (kg kmol-1).
atomicNumber	Atomic number of the element (unitless)
entropy298	Entropy of the element at 298 K and 1 bar in its most stable form. The default is the value ENTROPY298_UNKNOWN, which is interpreted as an unknown, and if used will cause Cantera to throw an error.
elem_type	Specifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.

Deprecated:: . Equivalent to addElement. To be removed after Cantera 2.2.

Definition at line 798 of file Phase.cpp.

References Phase::addElement(), and Cantera::warn_deprecated().

void addUniqueElement ( const XML_Node & e )

Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol.

If not unique, nothing is done.

Parameters

e	Reference to the XML_Node where the element is described.

Deprecated:: . To be removed after Cantera 2.2.

Definition at line 808 of file Phase.cpp.

References Phase::addElement(), and Cantera::warn_deprecated().

void addElementsFromXML ( const XML_Node & phase )

Add all elements referenced in an XML_Node tree.

Parameters

phase Reference to the root XML_Node of a phase

Deprecated:: . To be removed after Cantera 2.2.

Definition at line 815 of file Phase.cpp.

References Cantera::installElements(), and Cantera::warn_deprecated().

void freezeElements ( )

Prohibit addition of more elements, and prepare to add species.

Deprecated:: . To be removed after Cantera 2.2.

Definition at line 823 of file Phase.cpp.

References Cantera::warn_deprecated().

bool elementsFrozen ( )

True if freezeElements has been called.

Deprecated:: . To be removed after Cantera 2.2.

Definition at line 828 of file Phase.cpp.

References Cantera::warn_deprecated().

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.

If not unique, nothing is done.

Parameters

symbol	String symbol of the element
weight	Atomic weight of the element (kg kmol-1).
atomicNumber	Atomic number of the element (unitless)
entropy298	Entropy of the element at 298 K and 1 bar in its most stable form. The default is the value ENTROPY298_UNKNOWN, which if used will cause Cantera to throw an error.
elem_type	Specifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.

Deprecated:: . Equivalent to addElement. To be removed after Cantera 2.2.

Definition at line 834 of file Phase.cpp.

References Phase::addElement(), and Cantera::warn_deprecated().

bool addSpecies ( shared_ptr< Species > spec )

virtual

Add a Species to this Phase.

Returns true if the species was successfully added, or false if the species was ignored.

See Also: ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented in ThermoPhase, and VPStandardStateTP.

Definition at line 844 of file Phase.cpp.

References Phase::addElement(), Phase::atomicWeights(), CT_ELEM_TYPE_ELECTRONCHARGE, Phase::elementIndex(), Cantera::error(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_rmolwts, Phase::m_speciesCharge, Phase::m_speciesComp, Phase::m_speciesIndices, Phase::m_speciesNames, Phase::m_speciesSize, Phase::m_undefinedElementBehavior, Phase::m_y, Phase::m_ym, Phase::nElements(), Cantera::npos, and Cantera::Tiny.

Referenced by VPStandardStateTP::addSpecies(), Phase::addSpecies(), ThermoPhase::addSpecies(), and Phase::addUniqueSpecies().

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

Deprecated:: Use AddSpecies(shared_ptr<Species> spec) instead. To be removed after Cantera 2.2.

Definition at line 930 of file Phase.cpp.

References Phase::addSpecies(), Phase::elementName(), Phase::nElements(), and Cantera::warn_deprecated().

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.

It only adds the species if it is unique.

Parameters

name	String name of the species
comp	Array containing the elemental composition of the species.
charge	Charge of the species. Defaults to zero.
size	Size of the species (meters). Defaults to 1 meter.

Deprecated:: Use addSpecies(shared_ptr<Species> spec) instead. To be removed after Cantera 2.2.

Definition at line 946 of file Phase.cpp.

References Phase::addSpecies(), Phase::m_kk, Phase::m_mm, Phase::m_speciesCharge, Phase::m_speciesComp, Phase::m_speciesNames, Phase::m_speciesSize, and Cantera::warn_deprecated().

shared_ptr< Species > species ( const std::string & name ) const

Return the Species object for the named species.

Definition at line 978 of file Phase.cpp.

References Cantera::getValue().

Referenced by LatticeSolidPhase::installSlavePhases(), and Phase::species().

shared_ptr< Species > species ( size_t k ) const

Return the Species object for species whose index is k.

Definition at line 983 of file Phase.cpp.

References Phase::m_speciesNames, and Phase::species().

void ignoreUndefinedElements ( )

Set behavior when adding a species containing undefined elements to just skip the species.

Definition at line 988 of file Phase.cpp.

References Phase::m_undefinedElementBehavior.

Referenced by Cantera::importPhase().

void addUndefinedElements ( )

Set behavior when adding a species containing undefined elements to add those elements to the phase.

Definition at line 992 of file Phase.cpp.

References Phase::m_undefinedElementBehavior.

void throwUndefinedElements ( )

Set the behavior when adding a species containing undefined elements to throw an exception.

This is the default behavior.

Definition at line 996 of file Phase.cpp.

References Cantera::error(), and Phase::m_undefinedElementBehavior.

bool ready ( ) const

virtual

Returns a bool indicating whether the object is ready for use.

Returns: returns true if the object is ready for calculation, false otherwise.

Reimplemented in Interface, IdealGasMix, Edge, PureFluid, IncompressibleSolid, and Metal.

Definition at line 1000 of file Phase.cpp.

References Phase::m_kk.

int stateMFNumber ( ) const

inline

Return the State Mole Fraction Number.

Definition at line 823 of file Phase.h.

References Phase::m_stateNum.

Referenced by HMWSoln::calcDensity(), MaskellSolidSolnPhase::getActivityCoefficients(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), SimpleTransport::update_C(), and LiquidTransport::update_C().

void setMolecularWeight	(	const int	k,
		const double	mw
	)

inlineprotected

Set the molecular weight of a single species to a given value.

Parameters

k	id of the species
mw	Molecular Weight (kg kmol-1)

Definition at line 838 of file Phase.h.

References Phase::m_molwts, and Phase::m_rmolwts.

Referenced by PureFluidPhase::initThermo(), and WaterSSTP::initThermoXML().

Member Data Documentation

ValueCache m_cache

mutableprotected

Cached for saved calculations within each ThermoPhase.

For more information on how to use this, see examples within the source code and documentation for this within ValueCache class itself.

Definition at line 833 of file Phase.h.

Referenced by MaskellSolidSolnPhase::_updateThermo(), IdealGasPhase::_updateThermo(), HMWSoln::A_Debye_TP(), HMWSoln::calcDensity(), HMWSoln::dA_DebyedP_TP(), MaskellSolidSolnPhase::getActivityCoefficients(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), and HMWSoln::s_update_dlnMolalityActCoeff_dT().

size_t m_kk

protected

Number of species in the phase.

Definition at line 843 of file Phase.h.

size_t m_ndim

protected

Dimensionality of the phase.

Volumetric phases have dimensionality 3 and surface phases have dimensionality 2.

Definition at line 847 of file Phase.h.

Referenced by Phase::nDim(), Phase::operator=(), and Phase::setNDim().

vector_fp m_speciesComp

protected

Atomic composition of the species.

The number of atoms of element i in species k is equal to m_speciesComp[k * m_mm + i] The length of this vector is equal to m_kk * m_mm

Definition at line 852 of file Phase.h.

Referenced by Phase::addElement(), Phase::addSpecies(), Phase::addUniqueSpecies(), Phase::getAtoms(), LatticeSolidPhase::installSlavePhases(), Phase::nAtoms(), and Phase::operator=().

vector_fp m_speciesSize

protected

Vector of species sizes.

length m_kk. Used in some equations of state which employ the constant partial molar volume approximation.

Definition at line 856 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::addUniqueSpecies(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), DebyeHuckel::initThermoXML(), Phase::operator=(), Phase::size(), and DebyeHuckel::standardConcentration().

vector_fp m_speciesCharge

protected

Vector of species charges. length m_kk.

Definition at line 858 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::addUniqueSpecies(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), Phase::charge(), IonsFromNeutralVPSSTP::getDissociationCoeffs(), MolarityIonicVPSSTP::initThermo(), DebyeHuckel::initThermoXML(), Phase::operator=(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), and DebyeHuckel::s_update_lnMolalityActCoeff().

UndefElement::behavior m_undefinedElementBehavior

protected

Flag determining behavior when adding species with an undefined element.

Definition at line 863 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::addUndefinedElements(), Phase::ignoreUndefinedElements(), Phase::operator=(), and Phase::throwUndefinedElements().

XML_Node* m_xml

private

XML node containing the XML info for this phase.

Definition at line 866 of file Phase.h.

Referenced by Phase::operator=(), Phase::setXMLdata(), Phase::xml(), and Phase::~Phase().

std::string m_id

private

ID of the phase.

This is the value of the ID attribute of the XML phase node. The field will stay that way even if the name is changed.

Definition at line 870 of file Phase.h.

Referenced by Phase::id(), Phase::operator=(), Phase::setID(), and Phase::speciesIndex().

std::string m_name

private

Name of the phase.

Initially, this is the value of the ID attribute of the XML phase node. It may be changed to another value during the course of a calculation.

Definition at line 875 of file Phase.h.

Referenced by Phase::name(), Phase::operator=(), Phase::setName(), Phase::speciesIndex(), and Phase::speciesSPName().

doublereal m_temp

private

Temperature (K). This is an independent variable.

Definition at line 877 of file Phase.h.

Referenced by Phase::operator=(), Phase::setTemperature(), and Phase::temperature().

doublereal m_dens

private

Density (kg m-3).

This is an independent variable except in the incompressible degenerate case. Thus, the pressure is determined from this variable rather than other way round.

Definition at line 882 of file Phase.h.

Referenced by Phase::concentration(), Phase::density(), Phase::getConcentrations(), Phase::operator=(), Phase::setDensity(), and Phase::setMolarDensity().