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:

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Collaboration diagram for Phase:

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

	Phase (const Phase &right)

Phase &	operator= (const Phase &right)

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. 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...

virtual void	invalidateCache ()
	Invalidate any cached values which are normally updated only when a change in state is detected. 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. More...

void	checkElementArraySize (size_t mm) const
	Check that an array size is at least 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. More...

void	checkSpeciesArraySize (size_t kk) const
	Check that an array size is at least 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
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. 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...

virtual void	setConcentrationsNoNorm (const double *const conc)
	Set the concentrations without ignoring negative concentrations. 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. 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	meanMolecularWeight () const
	The mean molecular weight. Units: (kg/kmol) More...

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

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

virtual void	modifySpecies (size_t k, shared_ptr< Species > spec)
	Modify the thermodynamic data associated with a species. More...

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

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

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

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

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

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

virtual void	compositionChanged ()
	Apply changes to the state which are needed after the composition changes. 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 96 of file Phase.h.

Constructor & Destructor Documentation

◆ Phase()

Phase ( )

Default constructor.

Definition at line 20 of file Phase.cpp.

Member Function Documentation

◆ xml()

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 117 of file Phase.cpp.

References Phase::m_xml.

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

◆ setXMLdata()

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 122 of file Phase.cpp.

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

Referenced by Cantera::importPhase().

◆ id()

std::string id ( ) const

Return the string id for the phase.

Definition at line 141 of file Phase.cpp.

References Phase::m_id.

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

◆ setID()

void setID ( const std::string & id )

Set the string id for the phase.

Parameters

id	String id of the phase

Definition at line 146 of file Phase.cpp.

References Phase::m_id.

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

◆ name()

std::string name ( ) const

Return the name of the phase.

Names are unique within a Cantera problem.

Definition at line 151 of file Phase.cpp.

References Phase::m_name.

Referenced by MultiPhase::addPhase(), Cantera::operator<<(), vcs_MultiPhaseEquil::reportCSV(), TransportFactory::setupSolidTransport(), Phase::species(), and Cantera::vcs_Cantera_to_vprob().

◆ setName()

void setName ( const std::string & nm )

Sets the string name for the phase.

Parameters

nm	String name of the phase

Definition at line 156 of file Phase.cpp.

References Phase::m_name.

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

◆ elementName()

string elementName ( size_t m ) const

Name of the element with index m.

Parameters

m	Element index.

Definition at line 180 of file Phase.cpp.

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

Referenced by MultiPhase::addPhase(), PDSS_HKFT::convertDGFormation(), Phase::elementIndex(), ChemEquil::equilibrate(), MolalityVPSSTP::findCLMIndex(), ChemEquil::initialize(), LatticeSolidPhase::initThermo(), ChemEquil::setInitialMoles(), and vcs_VolPhase::transferElementsFM().

◆ elementIndex()

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 186 of file Phase.cpp.

References Phase::elementName(), Phase::m_elementNames, Phase::m_mm, and Cantera::npos.

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

◆ elementNames()

const vector< string > & elementNames ( ) const

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

Definition at line 196 of file Phase.cpp.

References Phase::m_elementNames.

Referenced by IonsFromNeutralVPSSTP::initThermoXML().

◆ atomicWeight()

doublereal atomicWeight ( size_t m ) const

Atomic weight of element m.

Parameters

m	Element index

Definition at line 201 of file Phase.cpp.

References Phase::m_atomicWeights.

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

◆ entropyElement298()

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 206 of file Phase.cpp.

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

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

◆ atomicNumber()

int atomicNumber ( size_t m ) const

Atomic number of element m.

Parameters

m	Element index

Definition at line 220 of file Phase.cpp.

References Phase::m_atomicNumbers.

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

◆ elementType()

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: the element type

Definition at line 225 of file Phase.cpp.

References Phase::m_elem_type.

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

◆ changeElementType()

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: the old element type

Definition at line 230 of file Phase.cpp.

References Phase::m_elem_type.

◆ atomicWeights()

const vector_fp & atomicWeights ( ) const

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

Definition at line 215 of file Phase.cpp.

References Phase::m_atomicWeights.

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

◆ nElements()

size_t nElements ( ) const

Number of elements.

Definition at line 161 of file Phase.cpp.

References Phase::m_mm.

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

◆ checkElementIndex()

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 166 of file Phase.cpp.

References Phase::m_mm.

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

◆ checkElementArraySize()

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 173 of file Phase.cpp.

References Phase::m_mm.

◆ nAtoms()

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 237 of file Phase.cpp.

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

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

◆ getAtoms()

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 244 of file Phase.cpp.

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

◆ speciesIndex()

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 251 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(), FlowReactor::componentIndex(), PDSS_IonsFromNeutral::constructPDSSXML(), LiquidTranInteraction::init(), MaskellSolidSolnPhase::initThermoXML(), FlowDevice::install(), Kinetics::kineticsSpeciesIndex(), Phase::massFraction(), Phase::moleFraction(), MixedSolventElectrolyte::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), OutletRes1D::restore(), ReactingSurf1D::restore(), Reactor::speciesIndex(), and Kinetics::speciesPhase().

◆ speciesName()

string speciesName ( size_t k ) const

Name of the species with index k.

Parameters

k	index of the species

Definition at line 267 of file Phase.cpp.

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

Referenced by Reactor::addSensitivitySpeciesEnthalpy(), StFlow::componentName(), Reactor::componentName(), ReactingSurf1D::componentName(), PDSS_ConstVol::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_IonsFromNeutral::constructPDSSFile(), PDSS_SSVol::constructPDSSFile(), MolalityVPSSTP::findCLMIndex(), Phase::getMassFractionsByName(), Phase::getMoleFractionsByName(), MultiPhase::init(), ChemEquil::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), PDSS_HKFT::initThermo(), VPSSMgr_ConstVol::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_Water_HKFT::initThermoXML(), IdealMolalSoln::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), LatticePhase::initThermoXML(), FlowDevice::install(), Kinetics::kineticsSpeciesName(), Phase::modifySpecies(), ThermoPhase::modifySpecies(), HMWSoln::printCoeffs(), MixedSolventElectrolyte::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), vcs_MultiPhaseEquil::reportCSV(), ThermoPhase::reportCSV(), StFlow::save(), OutletRes1D::save(), ReactingSurf1D::save(), ChemEquil::setInitialMoles(), MolalityVPSSTP::setMolalitiesByName(), Transport::setThermo(), ReactingSurf1D::showSolution(), Phase::speciesSPName(), and ChemEquil::update().

◆ speciesSPName()

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 292 of file Phase.cpp.

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

◆ speciesNames()

const vector< string > & speciesNames ( ) const

Return a const reference to the vector of species names.

Definition at line 273 of file Phase.cpp.

References Phase::m_speciesNames.

Referenced by IdealMolalSoln::initThermoXML(), SurfPhase::setCoveragesByName(), MolalityVPSSTP::setMolalitiesByName(), and TransportFactory::setupLiquidTransport().

◆ nSpecies()

size_t nSpecies ( ) const

inline

Returns the number of species in the phase.

Definition at line 262 of file Phase.h.

References Phase::m_kk.

Referenced by MultiPhase::addPhase(), Reactor::addSensitivitySpeciesEnthalpy(), InterfaceKinetics::applyVoltageKfwdCorrection(), Kinetics::assignShallowPointers(), MultiPhase::calcElemAbundances(), InterfaceKinetics::checkPartialEquil(), Reactor::componentName(), MultiPhaseEquil::computeReactionSteps(), PDSS_IonsFromNeutral::constructPDSSXML(), MargulesVPSSTP::cp_mole(), SolidTransport::electricalConductivity(), MargulesVPSSTP::enthalpy_mole(), MargulesVPSSTP::entropy_mole(), ChemEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_TP(), ThermoPhase::getActivities(), 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(), LTI_MoleFracs::getMixTransProp(), LTI_MassFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), MultiTransport::getMolarFluxes(), MultiPhase::getMoles(), MetalPhase::getStandardChemPotentials(), Cantera::hasChargedSpecies(), GasTransport::init(), LiquidTranInteraction::init(), MultiPhase::init(), ChemEquil::initialize(), DustyGasTransport::initialize(), IonsFromNeutralVPSSTP::initLengths(), VPSSMgr::initLengths(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), LatticeSolidPhase::initThermo(), FlowDevice::install(), vcs_MultiPhaseEquil::reportCSV(), ThermoPhase::reportCSV(), ThermoPhase::resetHf298(), StFlow::restore(), Phase::restoreState(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), Phase::saveState(), Kinetics::selectPhase(), ImplicitSurfChem::setConcSpecies(), MultiPhase::setMoles(), SolidTransport::setParameters(), MultiPhase::setPhaseMoleFractions(), Transport::setThermo(), ReactorBase::setThermoMgr(), TransportFactory::setupLiquidTransport(), TransportFactory::setupSolidTransport(), HighPressureGasTransport::thermalConductivity(), vcs_VolPhase::transferElementsFM(), MultiTransport::update_T(), MixTransport::update_T(), InterfaceKinetics::updateExchangeCurrentQuantities(), AqueousKinetics::updateKc(), InterfaceKinetics::updateMu0(), MultiPhase::uploadMoleFractionsFromPhases(), Cantera::vcs_Cantera_to_vprob(), Cantera::vcs_Cantera_update_vprob(), and HighPressureGasTransport::viscosity().

◆ checkSpeciesIndex()

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 278 of file Phase.cpp.

References Phase::m_kk.

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

◆ checkSpeciesArraySize()

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 285 of file Phase.cpp.

References Phase::m_kk.

◆ saveState() [1/2]

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 297 of file Phase.cpp.

References Phase::nSpecies().

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

◆ saveState() [2/2]

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 302 of file Phase.cpp.

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

◆ restoreState() [1/2]

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 309 of file Phase.cpp.

References Phase::compositionChanged().

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

◆ restoreState() [2/2]

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 315 of file Phase.cpp.

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

◆ setMoleFractionsByName() [1/2]

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 368 of file Phase.cpp.

References Phase::m_kk, Phase::m_speciesIndices, and Phase::setMoleFractions().

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

◆ setMoleFractionsByName() [2/2]

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 382 of file Phase.cpp.

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

◆ setMassFractionsByName() [1/2]

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 412 of file Phase.cpp.

References Phase::m_kk, Phase::m_speciesIndices, and Phase::setMassFractions().

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

◆ setMassFractionsByName() [2/2]

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 426 of file Phase.cpp.

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

◆ setState_TRX() [1/2]

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 431 of file Phase.cpp.

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

◆ setState_TRX() [2/2]

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 445 of file Phase.cpp.

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

◆ setState_TRY() [1/2]

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 452 of file Phase.cpp.

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

◆ setState_TRY() [2/2]

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 459 of file Phase.cpp.

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

◆ setState_TNX()

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 438 of file Phase.cpp.

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

◆ setState_TR()

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 466 of file Phase.cpp.

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

◆ setState_TX()

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 472 of file Phase.cpp.

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

◆ setState_TY()

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 478 of file Phase.cpp.

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

◆ setState_RX()

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 484 of file Phase.cpp.

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

◆ setState_RY()

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 490 of file Phase.cpp.

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

◆ molecularWeight()

doublereal molecularWeight ( size_t k ) const

Molecular weight of species k.

Parameters

k	index of species `k`

Returns: the molecular weight of species k.

Definition at line 496 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(), 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(), and MolalityVPSSTP::setSolvent().

◆ getMolecularWeights() [1/2]

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 502 of file Phase.cpp.

References Phase::molecularWeights().

◆ getMolecularWeights() [2/2]

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 507 of file Phase.cpp.

References Phase::molecularWeights().

◆ molecularWeights()

const vector_fp & molecularWeights ( ) const

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

units = kg / kmol

Definition at line 513 of file Phase.cpp.

References Phase::m_molwts.

Referenced by ReactingSurf1D::eval(), FlowReactor::evalEqs(), Reactor::evalEqs(), Reactor::evalSurfaces(), Phase::getMolecularWeights(), MixTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesFluxesExt(), DustyGasTransport::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupSolidTransport().

◆ size()

doublereal size ( size_t k ) const

inline

This routine returns the size of species k.

The meaning and dimensions are model-dependent. For surface phases, the size is the number of sites occupied by one molecule of the species [nondimensional]. For models which utilize the species partial molar volumes, this is the molar volume of the species in its reference state. For other models, this value may have no meaning.

Parameters

k	index of the species

Returns: The size of the species

Definition at line 414 of file Phase.h.

References Phase::m_speciesSize.

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

◆ getMoleFractionsByName()

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 518 of file Phase.cpp.

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

◆ moleFraction() [1/2]

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 547 of file Phase.cpp.

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

◆ moleFraction() [2/2]

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 553 of file Phase.cpp.

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

◆ getMassFractionsByName()

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 530 of file Phase.cpp.

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

◆ massFraction() [1/2]

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 568 of file Phase.cpp.

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

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

◆ massFraction() [2/2]

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 574 of file Phase.cpp.

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

◆ getMoleFractions()

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 542 of file Phase.cpp.

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

Referenced by MaskellSolidSolnPhase::calcDensity(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), MolalityVPSSTP::calcMolalities(), MixtureFugacityTP::compositionChanged(), MolalityVPSSTP::getCsvReportData(), ThermoPhase::getCsvReportData(), MultiTransport::getMassFluxes(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), LTI_MoleFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), LatticeSolidPhase::getMoleFractions(), DustyGasTransport::initialize(), ThermoPhase::initThermoXML(), HMWSoln::printCoeffs(), HMWSoln::relative_molal_enthalpy(), ThermoPhase::reportCSV(), MolalityVPSSTP::setMolalitiesByName(), MultiPhase::setMoles(), ThermoPhase::setReferenceComposition(), MixtureFugacityTP::setState_TP(), HighPressureGasTransport::thermalConductivity(), ChemEquil::update(), MultiTransport::update_C(), MixTransport::update_C(), SimpleTransport::update_C(), LiquidTransport::update_C(), solveSP::updateMFKinSpecies(), DustyGasTransport::updateTransport_C(), MultiPhase::uploadMoleFractionsFromPhases(), and HighPressureGasTransport::viscosity().

◆ setMoleFractions()

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 LatticeSolidPhase, and SingleSpeciesTP.

Definition at line 327 of file Phase.cpp.

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

Referenced by SingleSpeciesTP::addSpecies(), ChemEquil::calcEmoles(), IonsFromNeutralVPSSTP::compositionChanged(), ChemEquil::equilibrate(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), OutletRes1D::setMoleFractions(), LatticeSolidPhase::setMoleFractions(), Phase::setMoleFractionsByName(), ThermoPhase::setState_PX(), ThermoPhase::setState_RPX(), Phase::setState_RX(), Phase::setState_TNX(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), and Phase::setState_TX().

◆ setMoleFractions_NoNorm()

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.

Definition at line 359 of file Phase.cpp.

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

◆ getMassFractions()

void getMassFractions ( doublereal *const y ) const

Get the species mass fractions.

Parameters

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

Definition at line 584 of file Phase.cpp.

References Phase::m_y.

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

◆ massFractions()

const doublereal* massFractions ( ) const

inline

Return a const pointer to the mass fraction array.

Definition at line 478 of file Phase.h.

References Phase::m_y.

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

◆ setMassFractions()

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 LatticeSolidPhase, and SingleSpeciesTP.

Definition at line 387 of file Phase.cpp.

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

Referenced by StFlow::resetBadValues(), Phase::setMassFractionsByName(), ThermoPhase::setState_PY(), ThermoPhase::setState_RPY(), Phase::setState_RY(), ThermoPhase::setState_TPY(), Phase::setState_TRY(), Phase::setState_TY(), and FlowReactor::updateState().

◆ setMassFractions_NoNorm()

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 LatticeSolidPhase.

Definition at line 401 of file Phase.cpp.

References Phase::compositionChanged(), Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_y, and Phase::m_ym.

Referenced by Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), and Reactor::updateState().

◆ getConcentrations()

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 595 of file Phase.cpp.

Referenced by InterfaceKinetics::_update_rates_C(), ImplicitSurfChem::getConcSpecies(), SurfPhase::getCoverages(), SimpleTransport::update_C(), and LiquidTransport::update_C().

◆ concentration()

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

Definition at line 589 of file Phase.cpp.

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

Referenced by SurfPhase::entropy_mole().

◆ setConcentrations()

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 LatticeSolidPhase.

Definition at line 600 of file Phase.cpp.

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

Referenced by ImplicitSurfChem::setConcSpecies(), and SurfPhase::setCoverages().

◆ setConcentrationsNoNorm()

void setConcentrationsNoNorm ( const double *const conc )

virtual

Set the concentrations without ignoring negative concentrations.

Definition at line 620 of file Phase.cpp.

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

Referenced by SurfPhase::setCoveragesNoNorm().

◆ elementalMassFraction()

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 637 of file Phase.cpp.

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

◆ elementalMoleFraction()

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 648 of file Phase.cpp.

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

◆ moleFractdivMMW()

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 563 of file Phase.cpp.

References Phase::m_ym.

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

◆ charge()

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 577 of file Phase.h.

References Phase::m_speciesCharge.

Referenced by HMWSoln::applyphScale(), InterfaceKinetics::applyVoltageKfwdCorrection(), HMWSoln::calcMolalitiesCropped(), Phase::chargeDensity(), InterfaceKinetics::checkPartialEquil(), PDSS_HKFT::constructPDSSXML(), SolidTransport::electricalConductivity(), ThermoPhase::getElectrochemPotentials(), Cantera::hasChargedSpecies(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), PDSS_HKFT::initThermo(), IonsFromNeutralVPSSTP::initThermoXML(), HMWSoln::printCoeffs(), MixedSolventElectrolyte::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), HMWSoln::relative_molal_enthalpy(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dP(), HMWSoln::s_updateScaling_pHScaling_dT(), HMWSoln::s_updateScaling_pHScaling_dT2(), MolalityVPSSTP::setMolalitiesByName(), vcs_VolPhase::transferElementsFM(), and InterfaceKinetics::updateMu0().

◆ chargeDensity()

doublereal chargeDensity ( ) const

Charge density [C/m^3].

Definition at line 681 of file Phase.cpp.

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

◆ nDim()

size_t nDim ( ) const

inline

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

Definition at line 585 of file Phase.h.

References Phase::m_ndim.

Referenced by Kinetics::addPhase(), InterfaceKinetics::buildSurfaceArrhenius(), and InterfaceKinetics::init().

◆ setNDim()

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 592 of file Phase.h.

References Phase::m_ndim.

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

◆ temperature()

doublereal temperature ( ) const

inline

Temperature (K).

Returns: The temperature of the phase

Definition at line 601 of file Phase.h.

References Phase::m_temp.

Referenced by StFlow::_getInitialSoln(), ThermoPhase::_RT(), MixtureFugacityTP::_updateReferenceStateThermo(), VPStandardStateTP::_updateStandardStateThermo(), MaskellSolidSolnPhase::_updateThermo(), ConstDensityThermo::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), LatticeSolidPhase::_updateThermo(), IdealGasPhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), LatticePhase::_updateThermo(), MultiPhase::addPhase(), IonsFromNeutralVPSSTP::calcDensity(), HMWSoln::calcDensity(), MixtureFugacityTP::calculatePsat(), InterfaceKinetics::checkPartialEquil(), RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::cv_mole(), ChemEquil::equilibrate(), MaskellSolidSolnPhase::getActivityCoefficients(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), PureFluidPhase::getEnthalpy_RT_ref(), PureFluidPhase::getEntropy_R_ref(), PureFluidPhase::getGibbs_RT_ref(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), LTI_MoleFracs::getMixTransProp(), LTI_MassFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), RedlichKwongMFTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), LTPspecies_Arrhenius::getSpeciesTransProp(), LTPspecies_Poly::getSpeciesTransProp(), LTPspecies_ExpT::getSpeciesTransProp(), WaterSSTP::getStandardChemPotentials(), ThermoPhase::gibbs_mole(), MixtureFugacityTP::phaseState(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), RedlichKwongMFTP::pressureDerivatives(), ThermoPhase::RT(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), WaterSSTP::satPressure(), HMWSoln::satPressure(), Phase::saveState(), WaterSSTP::setDensity(), ChemEquil::setInitialMoles(), VPStandardStateTP::setPressure(), MixtureFugacityTP::setPressure(), vcs_VolPhase::setPtrThermoPhase(), SingleSpeciesTP::setState_HP(), SingleSpeciesTP::setState_SP(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), ImplicitSurfChem::solvePseudoSteadyStateProblem(), SolidTransport::thermalConductivity(), HighPressureGasTransport::thermalConductivity(), MetalSHEelectrons::thermalExpansionCoeff(), IdealGasPhase::thermalExpansionCoeff(), ChemEquil::update(), MultiTransport::update_T(), MixTransport::update_T(), SimpleTransport::update_T(), LiquidTransport::update_T(), RedlichKwongMFTP::updateAB(), VPStandardStateTP::updateStandardStateThermo(), MultiTransport::updateThermal_T(), DustyGasTransport::updateTransport_T(), WaterSSTP::vaporFraction(), and HighPressureGasTransport::viscosity().

◆ density()

virtual doublereal density ( ) const

inlinevirtual

Density (kg/m^3).

Returns: The density of the phase

Definition at line 607 of file Phase.h.

References Phase::m_dens.

Referenced by IonsFromNeutralVPSSTP::calcDensity(), MixtureFugacityTP::calculatePsat(), WaterSSTP::dthermalExpansionCoeffdT(), ChemEquil::equilibrate(), FlowReactor::evalEqs(), MultiTransport::getMassFluxes(), SingleSpeciesTP::getPartialMolarVolumes(), MultiTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), SingleSpeciesTP::getStandardVolumes(), Reactor::getState(), RedlichKwongMFTP::hresid(), Phase::molarDensity(), WaterSSTP::satPressure(), Phase::saveState(), MaskellSolidSolnPhase::setDensity(), IdealMolalSoln::setDensity(), IdealSolidSolnPhase::setDensity(), DebyeHuckel::setDensity(), HMWSoln::setDensity(), MixtureFugacityTP::setStateFromXML(), WaterSSTP::setTemperature(), MixtureFugacityTP::setTemperature(), RedlichKwongMFTP::sresid(), Reactor::syncState(), ChemEquil::update(), SimpleTransport::update_C(), LiquidTransport::update_C(), StFlow::updateThermo(), StFlow::updateTransport(), WaterSSTP::vaporFraction(), and MixtureFugacityTP::z().

◆ molarDensity()

doublereal molarDensity ( ) const

Molar density (kmol/m^3).

Returns: The molar density of the phase

Definition at line 666 of file Phase.cpp.

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

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

◆ molarVolume()

doublereal molarVolume ( ) const

Molar volume (m^3/kmol).

Returns: The molar volume of the phase

Definition at line 676 of file Phase.cpp.

References Phase::molarDensity().

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

◆ setDensity()

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, IdealSolidSolnPhase, IdealMolalSoln, WaterSSTP, and MaskellSolidSolnPhase.

Definition at line 622 of file Phase.h.

References Phase::m_dens.

Referenced by MaskellSolidSolnPhase::calcDensity(), IdealSolnGasVPSS::calcDensity(), RedlichKwongMFTP::calcDensity(), IdealMolalSoln::calcDensity(), IdealSolidSolnPhase::calcDensity(), LatticeSolidPhase::calcDensity(), IonsFromNeutralVPSSTP::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), StoichSubstance::initThermoXML(), MetalSHEelectrons::initThermoXML(), Phase::restoreState(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), WaterSSTP::setDensity(), SemiconductorPhase::setParametersFromXML(), MetalPhase::setParametersFromXML(), ConstDensityThermo::setParametersFromXML(), StoichSubstance::setParametersFromXML(), MetalSHEelectrons::setParametersFromXML(), IdealGasPhase::setPressure(), IdealGasPhase::setState_RP(), Phase::setState_RX(), Phase::setState_RY(), SingleSpeciesTP::setState_SV(), Phase::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), SingleSpeciesTP::setState_UV(), and ThermoPhase::setStateFromXML().

◆ setMolarDensity()

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, IdealSolidSolnPhase, IdealMolalSoln, and MaskellSolidSolnPhase.

Definition at line 671 of file Phase.cpp.

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

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

◆ setTemperature()

virtual void setTemperature ( const doublereal temp )

inlinevirtual

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

Parameters

temp	Temperature in Kelvin

Reimplemented in MixtureFugacityTP, WaterSSTP, VPStandardStateTP, and RedlichKwongMFTP.

Definition at line 637 of file Phase.h.

References Phase::m_temp.

Referenced by ChemEquil::equilibrate(), ReactingSurf1D::eval(), Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), ThermoPhase::setState_conditional_TP(), IdealGasPhase::setState_RP(), SingleSpeciesTP::setState_SV(), Phase::setState_TNX(), VPStandardStateTP::setState_TP(), MixtureFugacityTP::setState_TP(), ThermoPhase::setState_TP(), 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().

◆ mean_X() [1/2]

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 690 of file Phase.cpp.

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

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

◆ mean_X() [2/2]

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 695 of file Phase.cpp.

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

◆ meanMolecularWeight()

doublereal meanMolecularWeight ( ) const

inline

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

Definition at line 661 of file Phase.h.

References Phase::m_mmw.

Referenced by MaskellSolidSolnPhase::calcDensity(), IdealSolnGasVPSS::calcDensity(), IdealMolalSoln::calcDensity(), LatticePhase::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), MixtureFugacityTP::calculatePsat(), ThermoPhase::cp_mass(), RedlichKwongMFTP::critDensity(), ThermoPhase::cv_mass(), RedlichKwongMFTP::densityCalc(), MixtureFugacityTP::densityCalc(), ThermoPhase::enthalpy_mass(), ThermoPhase::entropy_mass(), ThermoPhase::gibbs_mass(), RedlichKwongMFTP::hresid(), ThermoPhase::intEnergy_mass(), Phase::molarDensity(), Phase::setMolarDensity(), IdealGasPhase::setPressure(), IdealGasPhase::setState_RP(), RedlichKwongMFTP::sresid(), SimpleTransport::update_C(), LiquidTransport::update_C(), StFlow::updateThermo(), StFlow::updateTransport(), HighPressureGasTransport::viscosity(), and MixtureFugacityTP::z().

◆ sum_xlogx()

doublereal sum_xlogx ( ) const

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

Returns: The indicated sum. Dimensionless.

Definition at line 700 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().

◆ addElement()

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 705 of file Phase.cpp.

References CT_ELEM_TYPE_ELECTRONCHARGE, Cantera::getElementWeight(), 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::addSpecies(), FixedChemPotSSTP::FixedChemPotSSTP(), LatticeSolidPhase::initThermo(), and Cantera::installElements().

◆ addSpecies()

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.

Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns true (indicating that the species has been added), adjust their array sizes accordingly.

See also: ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented in ThermoPhase, DebyeHuckel, LatticePhase, IdealSolidSolnPhase, IdealGasPhase, MolalityVPSSTP, LatticeSolidPhase, IdealMolalSoln, MixtureFugacityTP, SurfPhase, VPStandardStateTP, SingleSpeciesTP, GibbsExcessVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, and ConstDensityThermo.

Definition at line 761 of file Phase.cpp.

References Phase::addElement(), Phase::atomicWeights(), CT_ELEM_TYPE_ELECTRONCHARGE, Phase::elementIndex(), Phase::invalidateCache(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_name, 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(), and ThermoPhase::addSpecies().

◆ modifySpecies()

void modifySpecies	(	size_t	k,
		shared_ptr< Species >	spec
	)

virtual

Modify the thermodynamic data associated with a species.

The species name, elemental composition, and type of thermo parameterization must be unchanged. If there are Kinetics objects that depend on this phase, Kinetics::invalidateCache() should be called on those objects after calling this function.

Reimplemented in ThermoPhase.

Definition at line 851 of file Phase.cpp.

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

Referenced by ThermoPhase::modifySpecies().

◆ species() [1/2]

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

Return the Species object for the named species.

Definition at line 868 of file Phase.cpp.

References Phase::name().

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

◆ species() [2/2]

shared_ptr< Species > species ( size_t k ) const

Return the Species object for species whose index is k.

Definition at line 873 of file Phase.cpp.

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

◆ ignoreUndefinedElements()

void ignoreUndefinedElements ( )

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

Definition at line 878 of file Phase.cpp.

References Phase::m_undefinedElementBehavior.

Referenced by Cantera::importPhase().

◆ addUndefinedElements()

void addUndefinedElements ( )

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

Definition at line 882 of file Phase.cpp.

References Phase::m_undefinedElementBehavior.

◆ throwUndefinedElements()

void throwUndefinedElements ( )

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

This is the default behavior.

Definition at line 886 of file Phase.cpp.

References Phase::m_undefinedElementBehavior.

◆ ready()

bool ready ( ) const

virtual

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

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

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

Definition at line 890 of file Phase.cpp.

References Phase::m_kk.

◆ stateMFNumber()

int stateMFNumber ( ) const

inline

Return the State Mole Fraction Number.

Definition at line 747 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().

◆ invalidateCache()

void invalidateCache ( )

virtual

Invalidate any cached values which are normally updated only when a change in state is detected.

Reimplemented in ThermoPhase, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 895 of file Phase.cpp.

References ValueCache::clear(), and Phase::m_cache.

Referenced by Phase::addSpecies(), ThermoPhase::invalidateCache(), and Phase::modifySpecies().

◆ setMolecularWeight()

void setMolecularWeight	(	const int	k,
		const double	mw
	)

inlineprotected

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

Used by phases where the equation of state is defined for a specific value of the molecular weight which may not exactly correspond to the value computed from the chemical formula.

Parameters

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

Definition at line 770 of file Phase.h.

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

Referenced by WaterSSTP::initThermoXML().

◆ compositionChanged()

void compositionChanged ( )

protectedvirtual

Apply changes to the state which are needed after the composition changes.

This function is called after any call to setMassFractions(), setMoleFractions(), or similar. For phases which need to execute a callback after any change to the composition, it should be done by overriding this function rather than overriding all of the composition- setting functions. Derived class implementations of compositionChanged() should call the parent class method as well.

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

Definition at line 899 of file Phase.cpp.

References Phase::m_stateNum.

Referenced by MixtureFugacityTP::compositionChanged(), IdealSolidSolnPhase::compositionChanged(), LatticePhase::compositionChanged(), Phase::restoreState(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), and Phase::setMoleFractions_NoNorm().

Member Data Documentation

◆ m_cache

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 761 of file Phase.h.

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

◆ m_kk

size_t m_kk

protected

Number of species in the phase.

Definition at line 784 of file Phase.h.

◆ m_ndim

size_t m_ndim

protected

Dimensionality of the phase.

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

Definition at line 788 of file Phase.h.

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

◆ m_speciesComp

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 793 of file Phase.h.

Referenced by Phase::addElement(), Phase::addSpecies(), Phase::getAtoms(), LatticeSolidPhase::initThermo(), and Phase::nAtoms().

◆ m_speciesSize

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, and for surface phases.

Definition at line 798 of file Phase.h.

Referenced by Phase::addSpecies(), DebyeHuckel::addSpecies(), HMWSoln::initLengths(), Phase::size(), and DebyeHuckel::standardConcentration().

◆ m_speciesCharge

vector_fp m_speciesCharge

protected

Vector of species charges. length m_kk.

Definition at line 800 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::charge(), IonsFromNeutralVPSSTP::getDissociationCoeffs(), MolarityIonicVPSSTP::initThermo(), and DebyeHuckel::s_update_lnMolalityActCoeff().

◆ m_undefinedElementBehavior

UndefElement::behavior m_undefinedElementBehavior

protected

Flag determining behavior when adding species with an undefined element.

Definition at line 805 of file Phase.h.

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

◆ m_xml

XML_Node* m_xml

private

XML node containing the XML info for this phase.

Definition at line 808 of file Phase.h.

Referenced by Phase::setXMLdata(), and Phase::xml().

◆ m_id

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 812 of file Phase.h.

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

◆ m_name

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 817 of file Phase.h.

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

◆ m_temp

doublereal m_temp

private

Temperature (K). This is an independent variable.

Definition at line 819 of file Phase.h.

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

◆ m_dens

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 824 of file Phase.h.

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

◆ m_mmw

doublereal m_mmw

private

mean molecular weight of the mixture (kg kmol-1)

Definition at line 826 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::getMoleFractions(), Phase::mean_X(), Phase::meanMolecularWeight(), Phase::moleFraction(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), Phase::setMoleFractions_NoNorm(), and Phase::sum_xlogx().

◆ m_ym

vector_fp m_ym

mutableprivate

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

Definition at line 830 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::getMoleFractions(), Phase::mean_X(), Phase::moleFractdivMMW(), Phase::moleFraction(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), Phase::setMoleFractions_NoNorm(), and Phase::sum_xlogx().

◆ m_y

vector_fp m_y

mutableprivate

Mass fractions of the species.

Note, this vector Length is m_kk

Definition at line 837 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::concentration(), Phase::getMassFractions(), Phase::massFraction(), Phase::massFractions(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), and Phase::setMoleFractions_NoNorm().

◆ m_molwts

vector_fp m_molwts

private

species molecular weights (kg kmol-1)

Definition at line 839 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::molecularWeight(), Phase::molecularWeights(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMolecularWeight(), Phase::setMoleFractions(), and Phase::setMoleFractions_NoNorm().

◆ m_rmolwts

vector_fp m_rmolwts

private

inverse of species molecular weights (kmol kg-1)

Definition at line 841 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::concentration(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), and Phase::setMolecularWeight().

◆ m_stateNum

int m_stateNum

private

State Change variable.

Whenever the mole fraction vector changes, this int is incremented.

Definition at line 845 of file Phase.h.

Referenced by Phase::compositionChanged(), and Phase::stateMFNumber().

◆ m_speciesNames

std::vector<std::string> m_speciesNames

private

Vector of the species names.

Definition at line 848 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::species(), Phase::speciesName(), and Phase::speciesNames().

◆ m_speciesIndices

std::map<std::string, size_t> m_speciesIndices

private

Map of species names to indices.

Definition at line 851 of file Phase.h.

Referenced by Phase::addSpecies(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), and Phase::speciesIndex().

◆ m_mm

size_t m_mm

private

Number of elements.

Definition at line 853 of file Phase.h.

Referenced by Phase::addElement(), Phase::checkElementArraySize(), Phase::checkElementIndex(), Phase::elementIndex(), Phase::entropyElement298(), Phase::getAtoms(), Phase::nAtoms(), and Phase::nElements().

◆ m_atomicWeights

vector_fp m_atomicWeights

private

element atomic weights (kg kmol-1)

Definition at line 854 of file Phase.h.

Referenced by Phase::addElement(), Phase::atomicWeight(), and Phase::atomicWeights().

◆ m_atomicNumbers

vector_int m_atomicNumbers

private

element atomic numbers

Definition at line 855 of file Phase.h.

Referenced by Phase::addElement(), and Phase::atomicNumber().

◆ m_elementNames

std::vector<std::string> m_elementNames

private

element names

Definition at line 856 of file Phase.h.

Referenced by Phase::addElement(), Phase::elementIndex(), Phase::elementName(), and Phase::elementNames().

◆ m_elem_type

vector_int m_elem_type

private

Vector of element types.

Definition at line 857 of file Phase.h.

Referenced by Phase::addElement(), Phase::changeElementType(), and Phase::elementType().

◆ m_entropy298

vector_fp m_entropy298

private

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

Definition at line 860 of file Phase.h.

Referenced by Phase::addElement(), and Phase::entropyElement298().

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

Public Member Functions

Protected Member Functions

Protected Attributes

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Phase()

Member Function Documentation

◆ xml()

◆ setXMLdata()

◆ id()

◆ setID()

◆ name()

◆ setName()

◆ elementName()

◆ elementIndex()

◆ elementNames()

◆ atomicWeight()

◆ entropyElement298()

◆ atomicNumber()

◆ elementType()

◆ changeElementType()

◆ atomicWeights()

◆ nElements()

◆ checkElementIndex()

◆ checkElementArraySize()

◆ nAtoms()

◆ getAtoms()

◆ speciesIndex()

◆ speciesName()

◆ speciesSPName()

◆ speciesNames()

◆ nSpecies()

◆ checkSpeciesIndex()

◆ checkSpeciesArraySize()

◆ saveState() [1/2]

◆ saveState() [2/2]

◆ restoreState() [1/2]

◆ restoreState() [2/2]

◆ setMoleFractionsByName() [1/2]

◆ setMoleFractionsByName() [2/2]

◆ setMassFractionsByName() [1/2]

◆ setMassFractionsByName() [2/2]

◆ setState_TRX() [1/2]

◆ setState_TRX() [2/2]

◆ setState_TRY() [1/2]

◆ setState_TRY() [2/2]

◆ setState_TNX()

◆ setState_TR()

◆ setState_TX()

◆ setState_TY()

◆ setState_RX()

◆ setState_RY()

◆ molecularWeight()

◆ getMolecularWeights() [1/2]

◆ getMolecularWeights() [2/2]

◆ molecularWeights()

◆ size()

◆ getMoleFractionsByName()

◆ moleFraction() [1/2]

◆ moleFraction() [2/2]

◆ getMassFractionsByName()

◆ massFraction() [1/2]

◆ massFraction() [2/2]

◆ getMoleFractions()

◆ setMoleFractions()

◆ setMoleFractions_NoNorm()

◆ getMassFractions()

◆ massFractions()

◆ setMassFractions()

◆ setMassFractions_NoNorm()

◆ getConcentrations()

◆ concentration()

◆ setConcentrations()

◆ setConcentrationsNoNorm()

◆ elementalMassFraction()

◆ elementalMoleFraction()

◆ moleFractdivMMW()

◆ charge()

◆ chargeDensity()