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 (compressible substances) or pressure (incompressible substances), 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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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 (compressible substances) or pressure (incompressible substances), 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, which handles both compressible and incompressible phases. For incompressible phases, the density is replaced by the pressure as the independent variable, and can no longer be set directly. In this case, the density needs to be calculated from a suitable equation of state, and assigned to the object using the assignDensity() method. 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, and then temperature and pressure. An example of this is the function Phase::setState_TPY(double t, double p, const double* y).

For bulk (3-dimensional) phases, the mass density has units of kg/m^3, and the molar density and concentrations have units of kmol/m^3, and the units listed in the methods of the Phase class assume a bulk phase. However, for surface (2-dimensional) phases have units of kg/m^2 and kmol/m^2, respectively. And for edge (1-dimensional) phases, these units kg/m and kmol/m.

Class Phase contains methods for saving and restoring the full internal state of a given phase. These are saveState() and restoreState(). These functions operate on a state vector, which by default uses the first two entries for temperature and density (compressible substances) or temperature and pressure (incompressible substances). If the substance is not pure in a thermodynamic sense (that is, it may contain multiple species), the state also contains nSpecies() entries that specify the composition by corresponding mass fractions. Default definitions can be overloaded by derived classes. For any phase, the native definition of its thermodynamic state is defined the method nativeState(), with the length of the state vector returned by by stateSize(). In addition, methods isPure() and isCompressible() provide information on the implementation of a Phase object.

A species name is referred to via speciesName(), which is unique within a given phase. Note that within multiphase mixtures (MultiPhase()), both a phase name/index as well as species name are required to access information about a species in a particular phase. For surfaces, the species names are unique among the phases.

Todo:

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 94 of file Phase.h.

Public Member Functions
	Phase ()=default
	Default constructor.

	Phase (const Phase &)=delete

Phase &	operator= (const Phase &)=delete

virtual bool	isPure () const
	Return whether phase represents a pure (single species) substance.

virtual bool	hasPhaseTransition () const
	Return whether phase represents a substance with phase transitions.

virtual bool	isCompressible () const
	Return whether phase represents a compressible substance.

virtual map< string, size_t >	nativeState () const
	Return a map of properties defining the native state of a substance.

string	nativeMode () const
	Return string acronym representing the native state of a Phase.

virtual vector< string >	fullStates () const
	Return a vector containing full states defining a phase.

virtual vector< string >	partialStates () const
	Return a vector of settable partial property sets within a phase.

virtual size_t	stateSize () const
	Return size of vector defining internal state of the phase.

void	saveState (vector< double > &state) const
	Save the current internal state of the phase.

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

void	restoreState (const vector< double > &state)
	Restore a state saved on a previous call to saveState.

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

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

void	getMolecularWeights (vector< double > &weights) const
	Copy the vector of molecular weights into vector weights.

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

const vector< double > &	molecularWeights () const
	Return a const reference to the internal vector of molecular weights.

const vector< double > &	inverseMolecularWeights () const
	Return a const reference to the internal vector of molecular weights.

void	getCharges (double *charges) const
	Copy the vector of species charges into array charges.

virtual void	setMolesNoTruncate (const double *const N)
	Set the state of the object with moles in [kmol].

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

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

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

double	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.

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

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

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

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

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

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

bool	caseSensitiveSpecies () const
	Returns `true` if case sensitive species names are enforced.

void	setCaseSensitiveSpecies (bool cflag=true)
	Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.

vector< double >	getCompositionFromMap (const Composition &comp) const
	Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.

void	massFractionsToMoleFractions (const double Y, double X) const
	Converts a mixture composition from mole fractions to mass fractions.

void	moleFractionsToMassFractions (const double X, double Y) const
	Converts a mixture composition from mass fractions to mole fractions.

Name
Class Phase uses the string name to identify a phase. For phases instantiated from YAML input files, the name is the value of the corresponding key in the phase map. However, the name field may be changed to another value during the course of a calculation. For example, if duplicates of a phase object are instantiated and used in multiple places (such as a ReactorNet), they will have the same constitutive input, that is, the names of the phases will be the same. Note that this is not a problem for Cantera internally; however, a user may want to rename phase objects in order to clarify.
string	name () const
	Return the name of the phase.

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

virtual string	type () const
	String indicating the thermodynamic model implemented.

Element and Species Information
string	elementName (size_t m) const
	Name of the element with index m.

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

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

double	atomicWeight (size_t m) const
	Atomic weight of element m.

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

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

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

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

const vector< double > &	atomicWeights () const
	Return a read-only reference to the vector of atomic weights.

size_t	nElements () const
	Number of elements.

void	checkElementIndex (size_t m) const
	Check that the specified element index is in range.

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

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

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

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

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

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.

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

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

void	checkSpeciesIndex (size_t k) const
	Check that the specified species index is in range.

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

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 Composition &xMap)
	Set the species mole fractions by name.

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

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

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

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

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

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

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

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

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

void	setState_TD (double t, double rho)
	Set the internally stored temperature (K) and density (kg/m^3)

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

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

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

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

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

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

double	moleFraction (const string &name) const
	Return the mole fraction of a single species.

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

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

double	massFraction (const string &name) const
	Return the mass fraction of a single species.

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

virtual void	setMoleFractions (const double *const x)
	Set the mole fractions to the specified values.

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

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

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

virtual void	setMassFractions (const double *const y)
	Set the mass fractions to the specified values and normalize them.

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

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

virtual double	concentration (const size_t k) const
	Concentration of species k.

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

virtual void	setConcentrationsNoNorm (const double *const conc)
	Set the concentrations without ignoring negative concentrations.

Thermodynamic Properties
double	temperature () const
	Temperature (K).

virtual double	electronTemperature () const
	Electron Temperature (K)

virtual double	pressure () const
	Return the thermodynamic pressure (Pa).

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

virtual double	molarDensity () const
	Molar density (kmol/m^3).

virtual double	molarVolume () const
	Molar volume (m^3/kmol).

virtual void	setDensity (const double density_)
	Set the internally stored density (kg/m^3) of the phase.

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

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

virtual void	setTemperature (double temp)
	Set the internally stored temperature of the phase (K).

virtual void	setElectronTemperature (double etemp)
	Set the internally stored electron temperature of the phase (K).

Mean Properties
double	mean_X (const double *const Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.

double	mean_X (const vector< double > &Q) const
	Evaluate the mole-fraction-weighted mean of an array Q.

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

double	sum_xlogx () const
	Evaluate \( \sum_k X_k \ln X_k \).

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 string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
	Add an element.

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

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

void	addSpeciesAlias (const string &name, const string &alias)
	Add a species alias (that is, a user-defined alternative species name).

virtual vector< string >	findIsomers (const Composition &compMap) const
	Return a vector with isomers names matching a given composition map.

virtual vector< string >	findIsomers (const string &comp) const
	Return a vector with isomers names matching a given composition string.

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

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

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

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

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

Protected Member Functions
void	assertCompressible (const string &setter) const
	Ensure that phase is compressible.

void	assignDensity (const double density_)
	Set the internally stored constant density (kg/m^3) of the phase.

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

virtual void	compositionChanged ()
	Apply changes to the state which are needed after the composition changes.

Protected Attributes
ValueCache	m_cache
	Cached for saved calculations within each ThermoPhase.

size_t	m_kk = 0
	Number of species in the phase.

size_t	m_ndim = 3
	Dimensionality of the phase.

vector< double >	m_speciesComp
	Atomic composition of the species.

vector< double >	m_speciesCharge
	Vector of species charges. length m_kk.

map< string, shared_ptr< Species > >	m_species

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

bool	m_caseSensitiveSpecies = false
	Flag determining whether case sensitive species names are enforced.

Private Member Functions
size_t	findSpeciesLower (const string &nameStr) const
	Find lowercase species name in m_speciesIndices when case sensitive species names are not enforced and a user specifies a non-canonical species name.

Private Attributes
string	m_name
	Name of the phase.

double	m_temp = 0.001
	Temperature (K). This is an independent variable.

double	m_dens = 0.001
	Density (kg m-3).

double	m_mmw = 0.0
	mean molecular weight of the mixture (kg kmol-1)

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

vector< double >	m_y
	Mass fractions of the species.

vector< double >	m_molwts
	species molecular weights (kg kmol-1)

vector< double >	m_rmolwts
	inverse of species molecular weights (kmol kg-1)

int	m_stateNum = -1
	State Change variable.

vector< string >	m_speciesNames
	Vector of the species names.

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

map< string, size_t >	m_speciesLower
	Map of lower-case species names to indices.

size_t	m_mm = 0
	Number of elements.

vector< double >	m_atomicWeights
	element atomic weights (kg kmol-1)

vector< int >	m_atomicNumbers
	element atomic numbers

vector< string >	m_elementNames
	element names

vector< int >	m_elem_type
	Vector of element types.

vector< double >	m_entropy298
	Entropy at 298.15 K and 1 bar of stable state pure elements (J kmol-1)

Constructor & Destructor Documentation

◆ Phase()

Phase ( )

default

Default constructor.

Member Function Documentation

◆ name()

string name ( ) const

Return the name of the phase.

Names are unique within a Cantera problem.

Definition at line 20 of file Phase.cpp.

◆ setName()

void setName ( const string & nm )

Sets the string name for the phase.

Parameters

nm	String name of the phase

Definition at line 25 of file Phase.cpp.

◆ type()

virtual string type ( ) const

inlinevirtual

String indicating the thermodynamic model implemented.

Usually corresponds to the name of the derived class, less any suffixes such as "Phase", TP", "VPSS", etc.

Since: Starting in Cantera 3.0, the name returned by this method corresponds to the canonical name used in the YAML input format.

Reimplemented in BinarySolutionTabulatedThermo, CoverageDependentSurfPhase, DebyeHuckel, EdgePhase, HMWSoln, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MargulesVPSSTP, MaskellSolidSolnPhase, MetalPhase, MixtureFugacityTP, PengRobinson, PlasmaPhase, PureFluidPhase, RedlichKisterVPSSTP, RedlichKwongMFTP, SingleSpeciesTP, StoichSubstance, SurfPhase, ThermoPhase, and WaterSSTP.

Definition at line 134 of file Phase.h.

◆ elementName()

string elementName ( size_t m ) const

Name of the element with index m.

Parameters

m	Element index.

Definition at line 49 of file Phase.cpp.

◆ elementIndex()

size_t elementIndex ( const 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 55 of file Phase.cpp.

◆ elementNames()

const vector< string > & elementNames ( ) const

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

Definition at line 65 of file Phase.cpp.

◆ atomicWeight()

double atomicWeight ( size_t m ) const

Atomic weight of element m.

Parameters

m	Element index

Definition at line 70 of file Phase.cpp.

◆ entropyElement298()

double entropyElement298 ( size_t m ) const

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

If no entropy value was provided when the phase was constructed, returns the value ENTROPY298_UNKNOWN.

Parameters

m	Element index

Definition at line 75 of file Phase.cpp.

◆ atomicNumber()

int atomicNumber ( size_t m ) const

Atomic number of element m.

Parameters

m	Element index

Definition at line 86 of file Phase.cpp.

◆ 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 91 of file Phase.cpp.

◆ 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 96 of file Phase.cpp.

◆ atomicWeights()

const vector< double > & atomicWeights ( ) const

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

Definition at line 81 of file Phase.cpp.

◆ nElements()

size_t nElements ( ) const

Number of elements.

Definition at line 30 of file Phase.cpp.

◆ 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 35 of file Phase.cpp.

◆ 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 42 of file Phase.cpp.

◆ nAtoms()

double 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 103 of file Phase.cpp.

◆ 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

Deprecated:: Unused. To be removed after Cantera 3.0

Definition at line 110 of file Phase.cpp.

◆ speciesIndex()

size_t speciesIndex ( const 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 138 of file Phase.cpp.

◆ speciesName()

string speciesName ( size_t k ) const

Name of the species with index k.

Parameters

k	index of the species

Definition at line 151 of file Phase.cpp.

◆ speciesSPName()

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

Deprecated:: Unused. To be removed after Cantera 3.0

Definition at line 176 of file Phase.cpp.

◆ speciesNames()

const vector< string > & speciesNames ( ) const

Return a const reference to the vector of species names.

Definition at line 157 of file Phase.cpp.

◆ nSpecies()

size_t nSpecies ( ) const

inline

Returns the number of species in the phase.

Definition at line 245 of file Phase.h.

◆ 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 162 of file Phase.cpp.

◆ 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 169 of file Phase.cpp.

◆ isPure()

virtual bool isPure ( ) const

inlinevirtual

Return whether phase represents a pure (single species) substance.

Reimplemented in PureFluidPhase, and SingleSpeciesTP.

Definition at line 261 of file Phase.h.

◆ hasPhaseTransition()

virtual bool hasPhaseTransition ( ) const

inlinevirtual

Return whether phase represents a substance with phase transitions.

Reimplemented in PureFluidPhase.

Definition at line 266 of file Phase.h.

◆ isCompressible()

virtual bool isCompressible ( ) const

inlinevirtual

Return whether phase represents a compressible substance.

Reimplemented in IdealSolidSolnPhase, LatticePhase, LatticeSolidPhase, MetalPhase, StoichSubstance, SurfPhase, and VPStandardStateTP.

Definition at line 271 of file Phase.h.

◆ nativeState()

map< string, size_t > nativeState ( ) const

virtual

Return a map of properties defining the native state of a substance.

By default, entries include "T", "D", "Y" for a compressible substance and "T", "P", "Y" for an incompressible substance, with offsets 0, 1 and 2, respectively. Mass fractions "Y" are omitted for pure species. In all cases, offsets into the state vector are used by saveState() and restoreState().

Reimplemented in LatticePhase, and LatticeSolidPhase.

Definition at line 182 of file Phase.cpp.

◆ nativeMode()

string nativeMode ( ) const

Return string acronym representing the native state of a Phase.

Examples: "TP", "TDY", "TPY".

See also: nativeState

Since: New in Cantera 3.0

Definition at line 199 of file Phase.cpp.

◆ fullStates()

vector< string > fullStates ( ) const

virtual

Return a vector containing full states defining a phase.

Full states list combinations of properties that allow for the specification of a thermodynamic state based on user input. Properties and states are represented by single letter acronyms, and combinations of letters, respectively (for example, "TDY", "TPX", "SVX"). Supported property acronyms are: "T": temperature "P": pressure "D": density "X": mole fractions "Y": mass fractions "T": temperature "U": specific internal energy "V": specific volume "H": specific enthalpy "S": specific entropy "Q": vapor fraction

Reimplemented in PureFluidPhase.

Definition at line 212 of file Phase.cpp.

◆ partialStates()

vector< string > partialStates ( ) const

virtual

Return a vector of settable partial property sets within a phase.

Partial states encompass all valid combinations of properties that allow for the specification of a state while ignoring species concentrations (such as "TD", "TP", "SV").

Reimplemented in PureFluidPhase.

Definition at line 230 of file Phase.cpp.

◆ stateSize()

size_t stateSize ( ) const

virtual

Return size of vector defining internal state of the phase.

Used by saveState() and restoreState().

Definition at line 243 of file Phase.cpp.

◆ saveState() [1/2]

void saveState ( vector< double > & 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 stateSize().

Definition at line 251 of file Phase.cpp.

◆ saveState() [2/2]

void saveState	(	size_t	lenstate,
		double *	state
	)		const

virtual

Write to array 'state' the current internal state.

Parameters

lenstate	length of the state array. Must be >= stateSize()
state	output vector. Must be of length stateSizes() or greater.

Definition at line 257 of file Phase.cpp.

◆ restoreState() [1/2]

void restoreState ( const vector< double > & state )

Restore a state saved on a previous call to saveState.

Parameters

state State vector containing the previously saved state.

Definition at line 275 of file Phase.cpp.

◆ restoreState() [2/2]

void restoreState	(	size_t	lenstate,
		const double *	state
	)

virtual

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 280 of file Phase.cpp.

◆ setMoleFractionsByName() [1/2]

void setMoleFractionsByName ( const Composition & 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 345 of file Phase.cpp.

◆ setMoleFractionsByName() [2/2]

void setMoleFractionsByName ( const 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 351 of file Phase.cpp.

◆ setMassFractionsByName() [1/2]

void setMassFractionsByName ( const Composition & 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 381 of file Phase.cpp.

◆ setMassFractionsByName() [2/2]

void setMassFractionsByName ( const 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 387 of file Phase.cpp.

◆ setState_TRX() [1/2]

void setState_TRX	(	double	t,
		double	dens,
		const double *	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

Deprecated:: To be removed after Cantera 3.0; replaceable by calls to setMoleFractions() and setState_TD().

Definition at line 392 of file Phase.cpp.

◆ setState_TRX() [2/2]

void setState_TRX	(	double	t,
		double	dens,
		const Composition &	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.

Deprecated:: To be removed after Cantera 3.0; replaceable by calls to setMoleFractionsByName() and setState_TD().

Definition at line 410 of file Phase.cpp.

◆ setState_TRY() [1/2]

void setState_TRY	(	double	t,
		double	dens,
		const double *	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

Deprecated:: To be removed after Cantera 3.0; replaceable by calls to setMassFractions() and setState_TD().

Definition at line 419 of file Phase.cpp.

◆ setState_TRY() [2/2]

void setState_TRY	(	double	t,
		double	dens,
		const Composition &	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.

Deprecated:: To be removed after Cantera 3.0; replaceable by calls to setMassFractionsByName() and setState_TD().

Definition at line 428 of file Phase.cpp.

◆ setState_TNX()

void setState_TNX	(	double	t,
		double	n,
		const double *	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

Deprecated:: Unused. To be removed after Cantera 3.0

Definition at line 401 of file Phase.cpp.

◆ setState_TR()

void setState_TR	(	double	t,
		double	rho
	)

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

Parameters

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

Deprecated:: To be removed after Cantera 3.0; renamed to setState_TD()

Definition at line 437 of file Phase.cpp.

◆ setState_TD()

void setState_TD	(	double	t,
		double	rho
	)

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

Parameters

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

Since: New in Cantera 3.0.

Definition at line 444 of file Phase.cpp.

◆ setState_TX()

void setState_TX	(	double	t,
		double *	x
	)

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

Parameters

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

Deprecated:: Unused. To be removed after Cantera 3.0

Definition at line 450 of file Phase.cpp.

◆ setState_TY()

void setState_TY	(	double	t,
		double *	y
	)

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

Parameters

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

Deprecated:: Unused. To be removed after Cantera 3.0

Definition at line 458 of file Phase.cpp.

◆ setState_RX()

void setState_RX	(	double	rho,
		double *	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

Deprecated:: Unused. To be removed after Cantera 3.0

Definition at line 466 of file Phase.cpp.

◆ setState_RY()

void setState_RY	(	double	rho,
		double *	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

Deprecated:: Unused. To be removed after Cantera 3.0

Definition at line 474 of file Phase.cpp.

◆ molecularWeight()

double 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 482 of file Phase.cpp.

◆ getMolecularWeights() [1/2]

void getMolecularWeights ( vector< double > & weights ) const

Copy the vector of molecular weights into vector weights.

Parameters

weights Output vector of molecular weights (kg/kmol)

Deprecated:: Unused. To be removed after Cantera 3.0

Definition at line 488 of file Phase.cpp.

◆ getMolecularWeights() [2/2]

void getMolecularWeights ( double * weights ) const

Copy the vector of molecular weights into array weights.

Parameters

weights Output array of molecular weights (kg/kmol)

Definition at line 495 of file Phase.cpp.

◆ molecularWeights()

const vector< double > & molecularWeights ( ) const

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

units = kg / kmol

Definition at line 501 of file Phase.cpp.

◆ inverseMolecularWeights()

const vector< double > & inverseMolecularWeights ( ) const

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

units = kmol / kg

Definition at line 506 of file Phase.cpp.

◆ getCharges()

void getCharges ( double * charges ) const

Copy the vector of species charges into array charges.

Parameters

charges Output array of species charges (elem. charge)

Definition at line 511 of file Phase.cpp.

◆ getMoleFractionsByName()

Composition 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 516 of file Phase.cpp.

◆ moleFraction() [1/2]

double 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 545 of file Phase.cpp.

◆ moleFraction() [2/2]

double moleFraction ( const 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 551 of file Phase.cpp.

◆ getMassFractionsByName()

Composition 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 528 of file Phase.cpp.

◆ massFraction() [1/2]

double 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.

◆ massFraction() [2/2]

double massFraction ( const 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.

◆ getMoleFractions()

void getMoleFractions ( double *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 540 of file Phase.cpp.

◆ setMoleFractions()

void setMoleFractions ( const double *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 304 of file Phase.cpp.

◆ setMoleFractions_NoNorm()

void setMoleFractions_NoNorm ( const double *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 336 of file Phase.cpp.

◆ getMassFractions()

void getMassFractions ( double *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.

◆ massFractions()

const double * massFractions ( ) const

inline

Return a const pointer to the mass fraction array.

Definition at line 535 of file Phase.h.

◆ setMassFractions()

void setMassFractions ( const double *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 356 of file Phase.cpp.

◆ setMassFractions_NoNorm()

void setMassFractions_NoNorm ( const double *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 370 of file Phase.cpp.

◆ getConcentrations()

void getConcentrations ( double *const c ) const

virtual

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.

Reimplemented in LatticeSolidPhase.

Definition at line 595 of file Phase.cpp.

◆ concentration()

double concentration ( const size_t k ) const

virtual

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).

Reimplemented in LatticeSolidPhase.

Definition at line 589 of file Phase.cpp.

◆ setConcentrations()

void setConcentrations ( const double *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.

◆ setConcentrationsNoNorm()

void setConcentrationsNoNorm ( const double *const conc )

virtual

Set the concentrations without ignoring negative concentrations.

Definition at line 622 of file Phase.cpp.

◆ setMolesNoTruncate()

void setMolesNoTruncate ( const double *const N )

virtual

Set the state of the object with moles in [kmol].

Definition at line 641 of file Phase.cpp.

◆ elementalMassFraction()

double 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 660 of file Phase.cpp.

◆ elementalMoleFraction()

double 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 671 of file Phase.cpp.

◆ moleFractdivMMW()

const double * 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.

Deprecated:: To be removed after Cantera 3.0. Generally replaceable by using getMoleFractions() and meanMolecularWeight().

Definition at line 561 of file Phase.cpp.

◆ charge()

double 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 638 of file Phase.h.

◆ chargeDensity()

double chargeDensity ( ) const

Charge density [C/m^3].

Definition at line 728 of file Phase.cpp.

◆ nDim()

size_t nDim ( ) const

inline

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

Definition at line 646 of file Phase.h.

◆ 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 653 of file Phase.h.

◆ temperature()

double temperature ( ) const

inline

Temperature (K).

Returns: The temperature of the phase

Definition at line 662 of file Phase.h.

◆ electronTemperature()

virtual double electronTemperature ( ) const

inlinevirtual

Electron Temperature (K)

Returns: The electron temperature of the phase

Reimplemented in PlasmaPhase.

Definition at line 668 of file Phase.h.

◆ pressure()

virtual double pressure ( ) const

inlinevirtual

Return the thermodynamic pressure (Pa).

This method must be overloaded in derived classes. Within Cantera, the independent variable is either density or pressure. If the state is defined by temperature, density, and mass fractions, this method should use these values to implement the mechanical equation of state \( P(T, \rho, Y_1, \dots, Y_K) \). Alternatively, it returns a stored value.

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, LatticePhase, LatticeSolidPhase, MaskellSolidSolnPhase, MetalPhase, PengRobinson, PureFluidPhase, RedlichKwongMFTP, StoichSubstance, SurfPhase, VPStandardStateTP, and WaterSSTP.

Definition at line 680 of file Phase.h.

◆ density()

virtual double density ( ) const

inlinevirtual

Density (kg/m^3).

Returns: The density of the phase

Definition at line 687 of file Phase.h.

◆ molarDensity()

double molarDensity ( ) const

virtual

Molar density (kmol/m^3).

Returns: The molar density of the phase

Definition at line 689 of file Phase.cpp.

◆ molarVolume()

double molarVolume ( ) const

virtual

Molar volume (m^3/kmol).

Returns: The molar volume of the phase

Reimplemented in SurfPhase.

Definition at line 702 of file Phase.cpp.

◆ setDensity()

void setDensity ( const double density_ )

virtual

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 WaterSSTP, and PureFluidPhase.

Definition at line 707 of file Phase.cpp.

◆ setMolarDensity()

void setMolarDensity ( const double molarDensity )

virtual

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

Parameters

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

Deprecated:: Unused. To be removed after Cantera 3.0

Reimplemented in SurfPhase.

Definition at line 694 of file Phase.cpp.

◆ setPressure()

virtual void setPressure ( double p )

inlinevirtual

Set the internally stored pressure (Pa) at constant temperature and composition.

This method must be reimplemented in derived classes, where it may involve the solution of a nonlinear equation. Within Cantera, the independent variable is either density or pressure. Therefore, this function may either solve for the density that will yield the desired input pressure or set an independent variable. The temperature and composition are held constant during this process.

Parameters

p	input Pressure (Pa)

Reimplemented in IdealGasPhase, IdealSolidSolnPhase, IdealSolnGasVPSS, LatticePhase, LatticeSolidPhase, MaskellSolidSolnPhase, MixtureFugacityTP, PureFluidPhase, StoichSubstance, SurfPhase, VPStandardStateTP, WaterSSTP, and MetalPhase.

Definition at line 721 of file Phase.h.

◆ setTemperature()

virtual void setTemperature ( double temp )

inlinevirtual

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

Parameters

temp	Temperature in Kelvin

Reimplemented in PureFluidPhase, MixtureFugacityTP, VPStandardStateTP, and WaterSSTP.

Definition at line 728 of file Phase.h.

◆ setElectronTemperature()

virtual void setElectronTemperature ( double etemp )

inlinevirtual

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

Parameters

etemp Electron temperature in Kelvin

Reimplemented in PlasmaPhase.

Definition at line 739 of file Phase.h.

◆ mean_X() [1/2]

double mean_X ( const double *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 737 of file Phase.cpp.

◆ mean_X() [2/2]

double mean_X ( const vector< double > & 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 742 of file Phase.cpp.

◆ meanMolecularWeight()

double meanMolecularWeight ( ) const

inline

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

Definition at line 760 of file Phase.h.

◆ sum_xlogx()

double sum_xlogx ( ) const

Evaluate \( \sum_k X_k \ln X_k \).

Returns: The indicated sum. Dimensionless.

Definition at line 747 of file Phase.cpp.

◆ addElement()

size_t addElement	(	const string &	symbol,
		double	weight = `-12345.0`,
		int	atomicNumber = `0`,
		double	entropy298 = `ENTROPY298_UNKNOWN`,
		int	elem_type = `CT_ELEM_TYPE_ABSPOS`
	)

Add an element.

Parameters

symbol	Atomic symbol 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, that is, an element.

Returns: index of the element added

Definition at line 756 of file Phase.cpp.

◆ 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 VPStandardStateTP, BinarySolutionTabulatedThermo, CoverageDependentSurfPhase, DebyeHuckel, GibbsExcessVPSSTP, IdealGasPhase, IdealMolalSoln, IdealSolidSolnPhase, IdealSolnGasVPSS, IonsFromNeutralVPSSTP, LatticePhase, LatticeSolidPhase, MixtureFugacityTP, MolalityVPSSTP, PengRobinson, PlasmaPhase, RedlichKwongMFTP, SingleSpeciesTP, SurfPhase, ThermoPhase, and VPStandardStateTP.

Definition at line 822 of file Phase.cpp.

◆ 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 926 of file Phase.cpp.

◆ addSpeciesAlias()

void addSpeciesAlias	(	const string &	name,
		const string &	alias
	)

Add a species alias (that is, a user-defined alternative species name).

Aliases are case-sensitive.

Parameters

name	original species name
alias	alternate name

Definition at line 943 of file Phase.cpp.

◆ findIsomers() [1/2]

vector< string > findIsomers ( const Composition & compMap ) const

virtual

Return a vector with isomers names matching a given composition map.

Parameters

compMap Composition of the species.

Returns: A vector of species names for matching species.

Definition at line 959 of file Phase.cpp.

◆ findIsomers() [2/2]

vector< string > findIsomers ( const string & comp ) const

virtual

Return a vector with isomers names matching a given composition string.

Parameters

comp	String containing a composition map

Returns: A vector of species names for matching species.

Definition at line 972 of file Phase.cpp.

◆ species() [1/2]

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

Return the Species object for the named species.

Changes to this object do not affect the ThermoPhase object until the modifySpecies function is called.

Definition at line 977 of file Phase.cpp.

◆ species() [2/2]

shared_ptr< Species > species ( size_t k ) const

Return the Species object for species whose index is k.

Changes to this object do not affect the ThermoPhase object until the modifySpecies function is called.

Definition at line 988 of file Phase.cpp.

◆ ignoreUndefinedElements()

void ignoreUndefinedElements ( )

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

Definition at line 994 of file Phase.cpp.

◆ addUndefinedElements()

void addUndefinedElements ( )

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

This is the default behavior.

Definition at line 998 of file Phase.cpp.

◆ throwUndefinedElements()

void throwUndefinedElements ( )

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

Definition at line 1002 of file Phase.cpp.

◆ 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 BinarySolutionTabulatedThermo.

Definition at line 1006 of file Phase.cpp.

◆ stateMFNumber()

int stateMFNumber ( ) const

inline

Return the State Mole Fraction Number.

Definition at line 866 of file Phase.h.

◆ invalidateCache()

void invalidateCache ( )

virtual

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

Reimplemented in ThermoPhase, and VPStandardStateTP.

Definition at line 1011 of file Phase.cpp.

◆ caseSensitiveSpecies()

bool caseSensitiveSpecies ( ) const

inline

Returns true if case sensitive species names are enforced.

Definition at line 875 of file Phase.h.

◆ setCaseSensitiveSpecies()

void setCaseSensitiveSpecies ( bool cflag = true )

inline

Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.

Definition at line 881 of file Phase.h.

◆ getCompositionFromMap()

vector< double > getCompositionFromMap ( const Composition & comp ) const

Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.

Parameters

[in] comp Composition containing the mixture composition

Returns: vector with length m_kk

Definition at line 1030 of file Phase.cpp.

◆ massFractionsToMoleFractions()

void massFractionsToMoleFractions	(	const double *	Y,
		double *	X
	)		const

Converts a mixture composition from mole fractions to mass fractions.

Parameters

[in]	Y	mixture composition in mass fractions (length m_kk)
[out]	X	mixture composition in mole fractions (length m_kk)

Definition at line 1044 of file Phase.cpp.

◆ moleFractionsToMassFractions()

void moleFractionsToMassFractions	(	const double *	X,
		double *	Y
	)		const

Converts a mixture composition from mass fractions to mole fractions.

Parameters

[in]	X	mixture composition in mole fractions (length m_kk)
[out]	Y	mixture composition in mass fractions (length m_kk)

Definition at line 1059 of file Phase.cpp.

◆ assertCompressible()

void assertCompressible ( const string & setter ) const

inlineprotected

Ensure that phase is compressible.

An error is raised if the state is incompressible

Parameters

setter name of setter (used for exception handling)

Definition at line 907 of file Phase.h.

◆ assignDensity()

void assignDensity ( const double density_ )

protected

Set the internally stored constant density (kg/m^3) of the phase.

Used for incompressible phases where the density is not an independent variable, that is, density does not affect pressure in state calculations.

Parameters

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

Definition at line 718 of file Phase.cpp.

◆ setMolecularWeight()

void setMolecularWeight	(	const int	k,
		const double	mw
	)

protected

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 1016 of file Phase.cpp.

◆ 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 BinarySolutionTabulatedThermo, GibbsExcessVPSSTP, IdealSolidSolnPhase, IonsFromNeutralVPSSTP, LatticePhase, MixtureFugacityTP, and SurfPhase.

Definition at line 1026 of file Phase.cpp.

◆ findSpeciesLower()

size_t findSpeciesLower ( const string & nameStr ) const

private

Find lowercase species name in m_speciesIndices when case sensitive species names are not enforced and a user specifies a non-canonical species name.

Raise exception if lowercase name is not unique.

Definition at line 119 of file Phase.cpp.

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 927 of file Phase.h.

◆ m_kk

size_t m_kk = 0

protected

Number of species in the phase.

Definition at line 947 of file Phase.h.

◆ m_ndim

size_t m_ndim = 3

protected

Dimensionality of the phase.

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

Definition at line 951 of file Phase.h.

◆ m_speciesComp

vector<double> 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 956 of file Phase.h.

◆ m_speciesCharge

vector<double> m_speciesCharge

protected

Vector of species charges. length m_kk.

Definition at line 958 of file Phase.h.

◆ m_species

map<string, shared_ptr<Species> > m_species

protected

Definition at line 960 of file Phase.h.

◆ m_undefinedElementBehavior

UndefElement::behavior m_undefinedElementBehavior = UndefElement::add

protected

Flag determining behavior when adding species with an undefined element.

Definition at line 963 of file Phase.h.

◆ m_caseSensitiveSpecies

bool m_caseSensitiveSpecies = false

protected

Flag determining whether case sensitive species names are enforced.

Definition at line 966 of file Phase.h.

◆ m_name

string m_name

private

Name of the phase.

Initially, this is the name specified in the YAML input file. It may be changed to another value during the course of a calculation.

Definition at line 977 of file Phase.h.

◆ m_temp

double m_temp = 0.001

private

Temperature (K). This is an independent variable.

Definition at line 979 of file Phase.h.

◆ m_dens

double m_dens = 0.001

private

Density (kg m-3).

This is an independent variable except in the case of incompressible phases, where it has to be changed using the assignDensity() method. For compressible substances, the pressure is determined from this variable rather than other way round.

Definition at line 985 of file Phase.h.

◆ m_mmw

double m_mmw = 0.0

private

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

Definition at line 987 of file Phase.h.

◆ m_ym

vector<double> m_ym

mutableprivate

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

Definition at line 991 of file Phase.h.

◆ m_y

vector<double> m_y

mutableprivate

Mass fractions of the species.

Note, this vector Length is m_kk

Definition at line 998 of file Phase.h.

◆ m_molwts

vector<double> m_molwts

private

species molecular weights (kg kmol-1)

Definition at line 1000 of file Phase.h.

◆ m_rmolwts

vector<double> m_rmolwts

private

inverse of species molecular weights (kmol kg-1)

Definition at line 1002 of file Phase.h.

◆ m_stateNum

int m_stateNum = -1

private

State Change variable.

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

Definition at line 1006 of file Phase.h.

◆ m_speciesNames

vector<string> m_speciesNames

private

Vector of the species names.

Definition at line 1009 of file Phase.h.

◆ m_speciesIndices

map<string, size_t> m_speciesIndices

private

Map of species names to indices.

Definition at line 1012 of file Phase.h.

◆ m_speciesLower

map<string, size_t> m_speciesLower

private

Map of lower-case species names to indices.

Definition at line 1015 of file Phase.h.

◆ m_mm

size_t m_mm = 0

private

Number of elements.

Definition at line 1017 of file Phase.h.

◆ m_atomicWeights

vector<double> m_atomicWeights

private

element atomic weights (kg kmol-1)

Definition at line 1018 of file Phase.h.

◆ m_atomicNumbers

vector<int> m_atomicNumbers

private

element atomic numbers

Definition at line 1019 of file Phase.h.

◆ m_elementNames

vector<string> m_elementNames

private

element names

Definition at line 1020 of file Phase.h.

◆ m_elem_type

vector<int> m_elem_type

private

Vector of element types.

Definition at line 1021 of file Phase.h.

◆ m_entropy298

vector<double> m_entropy298

private

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

Definition at line 1024 of file Phase.h.

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

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ Phase()

Member Function Documentation

◆ name()

◆ setName()

◆ type()

◆ elementName()

◆ elementIndex()

◆ elementNames()

◆ atomicWeight()

◆ entropyElement298()

◆ atomicNumber()

◆ elementType()

◆ changeElementType()

◆ atomicWeights()

◆ nElements()

◆ checkElementIndex()

◆ checkElementArraySize()

◆ nAtoms()

◆ getAtoms()

◆ speciesIndex()

◆ speciesName()

◆ speciesSPName()

◆ speciesNames()

◆ nSpecies()

◆ checkSpeciesIndex()

◆ checkSpeciesArraySize()

◆ isPure()

◆ hasPhaseTransition()

◆ isCompressible()

◆ nativeState()

◆ nativeMode()

◆ fullStates()

◆ partialStates()

◆ stateSize()

◆ 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_TD()

◆ setState_TX()

◆ setState_TY()

◆ setState_RX()

◆ setState_RY()

◆ molecularWeight()

◆ getMolecularWeights() [1/2]

◆ getMolecularWeights() [2/2]

◆ molecularWeights()

◆ inverseMolecularWeights()

◆ getCharges()

◆ getMoleFractionsByName()

◆ moleFraction() [1/2]

◆ moleFraction() [2/2]

◆ getMassFractionsByName()

◆ massFraction() [1/2]

◆ massFraction() [2/2]

◆ getMoleFractions()

◆ setMoleFractions()

◆ setMoleFractions_NoNorm()

◆ getMassFractions()

◆ massFractions()

◆ setMassFractions()

◆ setMassFractions_NoNorm()

◆ getConcentrations()