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Phase Class Reference

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...
 
virtual ~Phase ()
 Destructor. More...
 
 Phase (const Phase &right)
 Copy Constructor. More...
 
Phaseoperator= (const Phase &right)
 Assignment operator. More...
 
XML_Nodexml () const
 Returns a const reference to the XML_Node that describes the phase. More...
 
void setXMLdata (XML_Node &xmlPhase)
 Stores the XML tree information for the current phase. More...
 
void saveState (vector_fp &state) const
 Save the current internal state of the phase Write to vector 'state' the current internal state. More...
 
void saveState (size_t lenstate, doublereal *state) const
 Write to array 'state' the current internal state. More...
 
void restoreState (const vector_fp &state)
 Restore a state saved on a previous call to saveState. More...
 
void restoreState (size_t lenstate, const doublereal *state)
 Restore the state of the phase from a previously saved state vector. More...
 
doublereal molecularWeight (size_t k) const
 Molecular weight of species k. More...
 
void getMolecularWeights (vector_fp &weights) const
 Copy the vector of molecular weights into vector weights. More...
 
void getMolecularWeights (doublereal *weights) const
 Copy the vector of molecular weights into array weights. More...
 
const vector_fpmolecularWeights () const
 Return a const reference to the internal vector of molecular weights. More...
 
doublereal size (size_t k) const
 This routine returns the size of species k. More...
 
doublereal charge (size_t k) const
 Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...
 
doublereal chargeDensity () const
 Charge density [C/m^3]. More...
 
size_t nDim () const
 Returns the number of spatial dimensions (1, 2, or 3) More...
 
void setNDim (size_t ndim)
 Set the number of spatial dimensions (1, 2, or 3). More...
 
virtual bool ready () const
 Returns a bool indicating whether the object is ready for use. More...
 
int stateMFNumber () const
 Return the State Mole Fraction Number. More...
 
Name and ID

Class Phase contains two strings that identify a phase. The ID is the value of the ID attribute of the XML phase node that is used to initialize a phase when it is read. The name field is also initialized to the value of the ID attribute of the XML phase node.

However, the name field may be changed to another value during the course of a calculation. For example, if a phase is located in two places, but has the same constitutive input, the IDs of the two phases will be the same, but the names of the two phases may be different.

It is an error to have two phases in a single problem with the same name and ID (or the name from one phase being the same as the id of another phase). Thus, it is expected that there is a 1-1 correspondence between names and unique phases within a Cantera problem.

std::string id () const
 Return the string id for the phase. More...
 
void setID (const std::string &id)
 Set the string id for the phase. More...
 
std::string name () const
 Return the name of the phase. More...
 
void setName (const std::string &nm)
 Sets the string name for the phase. More...
 
Element and Species Information
std::string elementName (size_t m) const
 Name of the element with index m. More...
 
size_t elementIndex (const std::string &name) const
 Return the index of element named 'name'. More...
 
const std::vector< std::string > & elementNames () const
 Return a read-only reference to the vector of element names. More...
 
doublereal atomicWeight (size_t m) const
 Atomic weight of element m. More...
 
doublereal entropyElement298 (size_t m) const
 Entropy of the element in its standard state at 298 K and 1 bar. More...
 
int atomicNumber (size_t m) const
 Atomic number of element m. More...
 
int elementType (size_t m) const
 Return the element constraint type Possible types include: More...
 
int changeElementType (int m, int elem_type)
 Change the element type of the mth constraint Reassigns an element type. More...
 
const vector_fpatomicWeights () const
 Return a read-only reference to the vector of atomic weights. More...
 
size_t nElements () const
 Number of elements. More...
 
void checkElementIndex (size_t m) const
 Check that the specified element index is in range Throws an exception if m is greater than nElements()-1. More...
 
void checkElementArraySize (size_t mm) const
 Check that an array size is at least nElements() Throws an exception if mm is less than nElements(). More...
 
doublereal nAtoms (size_t k, size_t m) const
 Number of atoms of element m in species k. More...
 
void getAtoms (size_t k, double *atomArray) const
 Get a vector containing the atomic composition of species k. More...
 
size_t speciesIndex (const std::string &name) const
 Returns the index of a species named 'name' within the Phase object. More...
 
std::string speciesName (size_t k) const
 Name of the species with index k. More...
 
std::string speciesSPName (int k) const
 Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...
 
const std::vector< std::string > & speciesNames () const
 Return a const reference to the vector of species names. More...
 
size_t nSpecies () const
 Returns the number of species in the phase. More...
 
void checkSpeciesIndex (size_t k) const
 Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. More...
 
void checkSpeciesArraySize (size_t kk) const
 Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More...
 
Set thermodynamic state

Set the internal thermodynamic state by setting the internally stored temperature, density and species composition. Note that the composition is always set first.

Temperature and density are held constant if not explicitly set.

void setMoleFractionsByName (const compositionMap &xMap)
 Set the species mole fractions by name. More...
 
void setMoleFractionsByName (const std::string &x)
 Set the mole fractions of a group of species by name. More...
 
void setMassFractionsByName (const compositionMap &yMap)
 Set the species mass fractions by name. More...
 
void setMassFractionsByName (const std::string &x)
 Set the species mass fractions by name. More...
 
void setState_TRX (doublereal t, doublereal dens, const doublereal *x)
 Set the internally stored temperature (K), density, and mole fractions. More...
 
void setState_TRX (doublereal t, doublereal dens, const compositionMap &x)
 Set the internally stored temperature (K), density, and mole fractions. More...
 
void setState_TRY (doublereal t, doublereal dens, const doublereal *y)
 Set the internally stored temperature (K), density, and mass fractions. More...
 
void setState_TRY (doublereal t, doublereal dens, const compositionMap &y)
 Set the internally stored temperature (K), density, and mass fractions. More...
 
void setState_TNX (doublereal t, doublereal n, const doublereal *x)
 Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More...
 
void setState_TR (doublereal t, doublereal rho)
 Set the internally stored temperature (K) and density (kg/m^3) More...
 
void setState_TX (doublereal t, doublereal *x)
 Set the internally stored temperature (K) and mole fractions. More...
 
void setState_TY (doublereal t, doublereal *y)
 Set the internally stored temperature (K) and mass fractions. More...
 
void setState_RX (doublereal rho, doublereal *x)
 Set the density (kg/m^3) and mole fractions. More...
 
void setState_RY (doublereal rho, doublereal *y)
 Set the density (kg/m^3) and mass fractions. More...
 
Composition
void getMoleFractionsByName (compositionMap &x) const
 Get the mole fractions by name. More...
 
compositionMap getMoleFractionsByName (double threshold=0.0) const
 Get the mole fractions by name. More...
 
doublereal moleFraction (size_t k) const
 Return the mole fraction of a single species. More...
 
doublereal moleFraction (const std::string &name) const
 Return the mole fraction of a single species. More...
 
compositionMap getMassFractionsByName (double threshold=0.0) const
 Get the mass fractions by name. More...
 
doublereal massFraction (size_t k) const
 Return the mass fraction of a single species. More...
 
doublereal massFraction (const std::string &name) const
 Return the mass fraction of a single species. More...
 
void getMoleFractions (doublereal *const x) const
 Get the species mole fraction vector. More...
 
virtual void setMoleFractions (const doublereal *const x)
 Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector. More...
 
virtual void setMoleFractions_NoNorm (const doublereal *const x)
 Set the mole fractions to the specified values without normalizing. More...
 
void getMassFractions (doublereal *const y) const
 Get the species mass fractions. More...
 
const doublereal * massFractions () const
 Return a const pointer to the mass fraction array. More...
 
virtual void setMassFractions (const doublereal *const y)
 Set the mass fractions to the specified values and normalize them. More...
 
virtual void setMassFractions_NoNorm (const doublereal *const y)
 Set the mass fractions to the specified values without normalizing. More...
 
void getConcentrations (doublereal *const c) const
 Get the species concentrations (kmol/m^3). More...
 
doublereal concentration (const size_t k) const
 Concentration of species k. More...
 
virtual void setConcentrations (const doublereal *const conc)
 Set the concentrations to the specified values within the phase. More...
 
doublereal elementalMassFraction (const size_t m) const
 Elemental mass fraction of element m. More...
 
doublereal elementalMoleFraction (const size_t m) const
 Elemental mole fraction of element m. More...
 
const doublereal * moleFractdivMMW () const
 Returns a const pointer to the start of the moleFraction/MW array. More...
 
Thermodynamic Properties
doublereal temperature () const
 Temperature (K). More...
 
virtual doublereal density () const
 Density (kg/m^3). More...
 
doublereal molarDensity () const
 Molar density (kmol/m^3). More...
 
doublereal molarVolume () const
 Molar volume (m^3/kmol). More...
 
virtual void setDensity (const doublereal density_)
 Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable. More...
 
virtual void setMolarDensity (const doublereal molarDensity)
 Set the internally stored molar density (kmol/m^3) of the phase. More...
 
virtual void setTemperature (const doublereal temp)
 Set the internally stored temperature of the phase (K). More...
 
Mean Properties
doublereal mean_X (const doublereal *const Q) const
 Evaluate the mole-fraction-weighted mean of an array Q. More...
 
doublereal mean_X (const vector_fp &Q) const
 Evaluate the mole-fraction-weighted mean of an array Q. More...
 
doublereal mean_Y (const doublereal *const Q) const
 Evaluate the mass-fraction-weighted mean of an array Q. More...
 
doublereal meanMolecularWeight () const
 The mean molecular weight. Units: (kg/kmol) More...
 
doublereal sum_xlogx () const
 Evaluate \( \sum_k X_k \log X_k \). More...
 
doublereal sum_xlogQ (doublereal *const Q) const
 Evaluate \( \sum_k X_k \log Q_k \). More...
 
Adding Elements and Species

These methods are used to add new elements or species.

These are not usually called by user programs.

Since species are checked to insure that they are only composed of declared elements, it is necessary to first add all elements before adding any species.

size_t addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
 Add an element. More...
 
void addElement (const XML_Node &e)
 Add an element from an XML specification. More...
 
void addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
 Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...
 
void addUniqueElement (const XML_Node &e)
 Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...
 
void addElementsFromXML (const XML_Node &phase)
 Add all elements referenced in an XML_Node tree. More...
 
void freezeElements ()
 Prohibit addition of more elements, and prepare to add species. More...
 
bool elementsFrozen ()
 True if freezeElements has been called. More...
 
size_t addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
 Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...
 
virtual bool addSpecies (shared_ptr< Species > spec)
 Add a Species to this Phase. More...
 
void addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
 
void addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
 Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. More...
 
shared_ptr< Speciesspecies (const std::string &name) const
 Return the Species object for the named species. More...
 
shared_ptr< Speciesspecies (size_t k) const
 Return the Species object for species whose index is k. More...
 
void ignoreUndefinedElements ()
 Set behavior when adding a species containing undefined elements to just skip the species. More...
 
void addUndefinedElements ()
 Set behavior when adding a species containing undefined elements to add those elements to the phase. More...
 
void throwUndefinedElements ()
 Set the behavior when adding a species containing undefined elements to throw an exception. More...
 

Public Attributes

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

Protected Member Functions

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

Protected Attributes

ValueCache m_cache
 Cached for saved calculations within each ThermoPhase. More...
 
size_t m_kk
 Number of species in the phase. More...
 
size_t m_ndim
 Dimensionality of the phase. More...
 
vector_fp m_speciesComp
 Atomic composition of the species. More...
 
vector_fp m_speciesSize
 Vector of species sizes. More...
 
vector_fp m_speciesCharge
 Vector of species charges. length m_kk. More...
 
std::map< std::string,
shared_ptr< Species > > 
m_species
 
UndefElement::behavior m_undefinedElementBehavior
 Flag determining behavior when adding species with an undefined element. More...
 

Private Attributes

XML_Nodem_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:

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

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

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

Definition at line 92 of file Phase.h.

Constructor & Destructor Documentation

Phase ( )

Default constructor.

Definition at line 19 of file Phase.cpp.

~Phase ( )
virtual

Destructor.

Definition at line 114 of file Phase.cpp.

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

Phase ( const Phase right)

Copy Constructor.

Parameters
rightReference to the class to be used in the copy

Definition at line 35 of file Phase.cpp.

References Phase::operator=().

Member Function Documentation

Phase & operator= ( const Phase right)
XML_Node & xml ( ) const

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

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

Definition at line 123 of file Phase.cpp.

References Phase::m_xml.

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

void setXMLdata ( XML_Node xmlPhase)

Stores the XML tree information for the current phase.

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

Parameters
xmlPhaseReference to the XML node corresponding to the phase

Definition at line 128 of file Phase.cpp.

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

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

std::string id ( ) const
void setID ( const std::string &  id)

Set the string id for the phase.

Parameters
idString id of the phase

Definition at line 152 of file Phase.cpp.

References Phase::m_id.

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

std::string name ( ) const
void setName ( const std::string &  nm)

Sets the string name for the phase.

Parameters
nmString name of the phase

Definition at line 162 of file Phase.cpp.

References Phase::m_name.

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

string elementName ( size_t  m) const
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
nameName of the element

Definition at line 192 of file Phase.cpp.

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

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

const vector< string > & elementNames ( ) const

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

Definition at line 202 of file Phase.cpp.

References Phase::m_elementNames.

Referenced by IonsFromNeutralVPSSTP::initThermoXML().

doublereal atomicWeight ( size_t  m) const

Atomic weight of element m.

Parameters
mElement index

Definition at line 207 of file Phase.cpp.

References Phase::m_atomicWeights.

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

doublereal entropyElement298 ( size_t  m) const

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

Parameters
mElement index

Definition at line 212 of file Phase.cpp.

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

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

int atomicNumber ( size_t  m) const

Atomic number of element m.

Parameters
mElement index

Definition at line 226 of file Phase.cpp.

References Phase::m_atomicNumbers.

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

int elementType ( size_t  m) const

Return the element constraint type Possible types include:

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

The default is CT_ELEM_TYPE_ABSPOS.

Parameters
mElement index
Returns
Returns the element type

Definition at line 231 of file Phase.cpp.

References Phase::m_elem_type.

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

int changeElementType ( int  m,
int  elem_type 
)

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

Parameters
mElement index
elem_typeNew elem type to be assigned
Returns
Returns the old element type

Definition at line 236 of file Phase.cpp.

References Phase::m_elem_type.

const vector_fp & atomicWeights ( ) const

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

Definition at line 221 of file Phase.cpp.

References Phase::m_atomicWeights.

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

size_t nElements ( ) const
void checkElementIndex ( size_t  m) const

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

Definition at line 172 of file Phase.cpp.

References Phase::m_mm.

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

void checkElementArraySize ( size_t  mm) const

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

Used before calls which take an array pointer.

Definition at line 179 of file Phase.cpp.

References Phase::m_mm.

doublereal nAtoms ( size_t  k,
size_t  m 
) const
void getAtoms ( size_t  k,
double *  atomArray 
) const

Get a vector containing the atomic composition of species k.

Parameters
kspecies index
atomArrayvector containing the atomic number in the species. Length: m_mm

Definition at line 250 of file Phase.cpp.

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

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

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

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

Parameters
nameString name of the species. It may also be in the form phaseName:speciesName
Returns
The index of the species. If the name is not found, the value npos is returned.

Definition at line 257 of file Phase.cpp.

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

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

string speciesName ( size_t  k) const

Name of the species with index k.

Parameters
kindex of the species

Definition at line 272 of file Phase.cpp.

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

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

std::string speciesSPName ( int  k) const

Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem.

Parameters
kSpecies index within the phase
Returns
The "phaseName:speciesName" string

Definition at line 297 of file Phase.cpp.

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

const vector< string > & speciesNames ( ) const
size_t nSpecies ( ) const
inline

Returns the number of species in the phase.

Definition at line 265 of file Phase.h.

References Phase::m_kk.

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

void checkSpeciesIndex ( size_t  k) const

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

Definition at line 283 of file Phase.cpp.

References Phase::m_kk.

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

void checkSpeciesArraySize ( size_t  kk) const

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

Used before calls which take an array pointer.

Definition at line 290 of file Phase.cpp.

References Phase::m_kk.

void saveState ( vector_fp state) const

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

Parameters
stateoutput vector. Will be resized to nSpecies() + 2.

Definition at line 302 of file Phase.cpp.

References Phase::nSpecies().

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

void saveState ( size_t  lenstate,
doublereal *  state 
) const

Write to array 'state' the current internal state.

Parameters
lenstatelength of the state array. Must be >= nSpecies()+2
stateoutput vector. Must be of length nSpecies() + 2 or greater.

Definition at line 307 of file Phase.cpp.

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

void restoreState ( const vector_fp state)
void restoreState ( size_t  lenstate,
const doublereal *  state 
)

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

Parameters
lenstateLength of the state vector
stateVector of state conditions.

Definition at line 319 of file Phase.cpp.

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

void setMoleFractionsByName ( const compositionMap xMap)

Set the species mole fractions by name.

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

Parameters
xMapmap from species names to mole fraction values.

Definition at line 376 of file Phase.cpp.

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

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

void setMoleFractionsByName ( const std::string &  x)

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

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

Parameters
xstring x in the form of a composition map

Definition at line 385 of file Phase.cpp.

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

void setMassFractionsByName ( const compositionMap yMap)

Set the species mass fractions by name.

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

Parameters
yMapmap from species names to mass fraction values.

Definition at line 415 of file Phase.cpp.

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

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

void setMassFractionsByName ( const std::string &  x)

Set the species mass fractions by name.

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

Parameters
xString containing a composition map

Definition at line 424 of file Phase.cpp.

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

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

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

Parameters
tTemperature in kelvin
densDensity (kg/m^3)
xvector of species mole fractions, length m_kk

Definition at line 429 of file Phase.cpp.

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

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

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

Parameters
tTemperature in kelvin
densDensity (kg/m^3)
xComposition Map containing the mole fractions. Species not included in the map are assumed to have a zero mole fraction.

Definition at line 443 of file Phase.cpp.

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

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

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

Parameters
tTemperature in kelvin
densDensity (kg/m^3)
yvector of species mass fractions, length m_kk

Definition at line 450 of file Phase.cpp.

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

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

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

Parameters
tTemperature in kelvin
densDensity (kg/m^3)
yComposition Map containing the mass fractions. Species not included in the map are assumed to have a zero mass fraction.

Definition at line 457 of file Phase.cpp.

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

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

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

Parameters
tTemperature in kelvin
nmolar density (kmol/m^3)
xvector of species mole fractions, length m_kk

Definition at line 436 of file Phase.cpp.

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

void setState_TR ( doublereal  t,
doublereal  rho 
)

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

Parameters
tTemperature in kelvin
rhoDensity (kg/m^3)

Definition at line 464 of file Phase.cpp.

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

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

void setState_TX ( doublereal  t,
doublereal *  x 
)

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

Parameters
tTemperature in kelvin
xvector of species mole fractions, length m_kk

Definition at line 470 of file Phase.cpp.

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

void setState_TY ( doublereal  t,
doublereal *  y 
)

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

Parameters
tTemperature in kelvin
yvector of species mass fractions, length m_kk

Definition at line 476 of file Phase.cpp.

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

void setState_RX ( doublereal  rho,
doublereal *  x 
)

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

Parameters
rhoDensity (kg/m^3)
xvector of species mole fractions, length m_kk

Definition at line 482 of file Phase.cpp.

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

void setState_RY ( doublereal  rho,
doublereal *  y 
)

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

Parameters
rhoDensity (kg/m^3)
yvector of species mass fractions, length m_kk

Definition at line 488 of file Phase.cpp.

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

doublereal molecularWeight ( size_t  k) const
void getMolecularWeights ( vector_fp weights) const

Copy the vector of molecular weights into vector weights.

Parameters
weightsOutput vector of molecular weights (kg/kmol)

Definition at line 500 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights ( doublereal *  weights) const

Copy the vector of molecular weights into array weights.

Parameters
weightsOutput array of molecular weights (kg/kmol)

Definition at line 509 of file Phase.cpp.

References Phase::molecularWeights().

const vector_fp & molecularWeights ( ) const
doublereal size ( size_t  k) const
inline
void getMoleFractionsByName ( compositionMap x) const

Get the mole fractions by name.

Parameters
[out]xcomposition map containing the species mole fractions.
Deprecated:
To be removed after Cantera 2.2. use compositionMap getMoleFractionsByName(double threshold) instead.

Definition at line 520 of file Phase.cpp.

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

compositionMap getMoleFractionsByName ( double  threshold = 0.0) const

Get the mole fractions by name.

Parameters
thresholdExclude species with mole fractions less than or equal to this threshold.
Returns
Map of species names to mole fractions

Definition at line 532 of file Phase.cpp.

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

doublereal moleFraction ( size_t  k) const

Return the mole fraction of a single species.

Parameters
kspecies index
Returns
Mole fraction of the species

Definition at line 561 of file Phase.cpp.

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

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

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

Return the mole fraction of a single species.

Parameters
nameString name of the species
Returns
Mole fraction of the species

Definition at line 567 of file Phase.cpp.

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

compositionMap getMassFractionsByName ( double  threshold = 0.0) const

Get the mass fractions by name.

Parameters
thresholdExclude species with mass fractions less than or equal to this threshold.
Returns
Map of species names to mass fractions

Definition at line 544 of file Phase.cpp.

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

doublereal massFraction ( size_t  k) const

Return the mass fraction of a single species.

Parameters
kspecies index
Returns
Mass fraction of the species

Definition at line 582 of file Phase.cpp.

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

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

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

Return the mass fraction of a single species.

Parameters
nameString name of the species
Returns
Mass Fraction of the species

Definition at line 588 of file Phase.cpp.

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

void getMoleFractions ( doublereal *const  x) const

Get the species mole fraction vector.

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

Definition at line 556 of file Phase.cpp.

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

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

void setMoleFractions ( const doublereal *const  x)
virtual

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

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

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

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

Definition at line 331 of file Phase.cpp.

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

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

void setMoleFractions_NoNorm ( const doublereal *const  x)
virtual

Set the mole fractions to the specified values without normalizing.

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

Parameters
xInput vector of mole fractions. Length is m_kk.

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

Definition at line 367 of file Phase.cpp.

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

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

void getMassFractions ( doublereal *const  y) const
const doublereal* massFractions ( ) const
inline
void setMassFractions ( const doublereal *const  y)
virtual

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

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

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

Definition at line 390 of file Phase.cpp.

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

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

void setMassFractions_NoNorm ( const doublereal *const  y)
virtual

Set the mass fractions to the specified values without normalizing.

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

Parameters
yInput vector of mass fractions. Length is m_kk.

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

Definition at line 404 of file Phase.cpp.

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

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

void getConcentrations ( doublereal *const  c) const

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

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

Definition at line 609 of file Phase.cpp.

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

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

doublereal concentration ( const size_t  k) const

Concentration of species k.

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

Parameters
[in]kIndex of the species within the phase.
Returns
Returns the concentration of species k (kmol m-3).

Definition at line 603 of file Phase.cpp.

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

Referenced by SurfPhase::entropy_mole().

void setConcentrations ( const doublereal *const  conc)
virtual

Set the concentrations to the specified values within the phase.

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

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

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

Definition at line 614 of file Phase.cpp.

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

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

doublereal elementalMassFraction ( const size_t  m) const

Elemental mass fraction of element m.

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

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

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

Parameters
[in]mIndex of the element within the phase. If m is outside the valid range, an exception will be thrown.
Returns
the elemental mass fraction of element m.

Definition at line 634 of file Phase.cpp.

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

doublereal elementalMoleFraction ( const size_t  m) const

Elemental mole fraction of element m.

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

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

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

Parameters
[in]mIndex of the element within the phase. If m is outside the valid range, an exception will be thrown.
Returns
the elemental mole fraction of element m.

Definition at line 645 of file Phase.cpp.

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

const doublereal * moleFractdivMMW ( ) const

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

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

Definition at line 577 of file Phase.cpp.

References Phase::m_ym.

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

doublereal charge ( size_t  k) const
inline

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

Parameters
kspecies index

Definition at line 578 of file Phase.h.

References Phase::m_speciesCharge.

Referenced by HMWSoln::applyphScale(), InterfaceKinetics::applyVoltageKfwdCorrection(), HMWSoln::calcMolalitiesCropped(), Phase::chargeDensity(), PDSS_HKFT::constructPDSSXML(), SolidTransport::electricalConductivity(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), PecosTransport::getMobilities(), Cantera::hasChargedSpecies(), ElectrodeKinetics::identifyMetalPhase(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), PDSS_HKFT::initThermo(), IonsFromNeutralVPSSTP::initThermoXML(), DebyeHuckel::initThermoXML(), HMWSoln::printCoeffs(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), HMWSoln::relative_molal_enthalpy(), RxnMolChange::RxnMolChange(), HMWSoln::s_updatePitzer_CoeffWRTemp(), 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(), InterfaceKinetics::updateMu0(), and Cantera::vcs_Cantera_to_vprob().

doublereal chargeDensity ( ) const

Charge density [C/m^3].

Definition at line 678 of file Phase.cpp.

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

size_t nDim ( ) const
inline
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
ndimInput number of dimensions.

Definition at line 593 of file Phase.h.

References Phase::m_ndim.

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

doublereal temperature ( ) const
inline

Temperature (K).

Returns
The temperature of the phase

Definition at line 602 of file Phase.h.

References Phase::m_temp.

Referenced by StFlow::_getInitialSoln(), ThermoPhase::_RT(), AqueousKinetics::_update_rates_T(), InterfaceKinetics::_update_rates_T(), MixtureFugacityTP::_updateReferenceStateThermo(), VPStandardStateTP::_updateStandardStateThermo(), MaskellSolidSolnPhase::_updateThermo(), ConstDensityThermo::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), LatticeSolidPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), IdealGasPhase::_updateThermo(), DebyeHuckel::A_Debye_TP(), HMWSoln::A_Debye_TP(), MultiPhase::addPhase(), HMWSoln::ADebye_J(), HMWSoln::ADebye_L(), HMWSoln::ADebye_V(), InterfaceKinetics::applyVoltageKfwdCorrection(), IdealSolnGasVPSS::calcDensity(), HMWSoln::calcDensity(), MixtureFugacityTP::calculatePsat(), InterfaceKinetics::convertExchangeCurrentDensityFormulation(), RedlichKwongMFTP::cp_mole(), SingleSpeciesTP::cv_mole(), HMWSoln::cv_mole(), IdealGasPhase::cv_vib(), DebyeHuckel::d2A_DebyedT2_TP(), HMWSoln::d2A_DebyedT2_TP(), DebyeHuckel::dA_DebyedP_TP(), HMWSoln::dA_DebyedP_TP(), DebyeHuckel::dA_DebyedT_TP(), HMWSoln::dA_DebyedT_TP(), WaterSSTP::dthermalExpansionCoeffdT(), ConstDensityThermo::enthalpy_mole(), IdealSolnGasVPSS::enthalpy_mole(), MaskellSolidSolnPhase::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), IdealGasPhase::enthalpy_mole(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), FixedChemPotSSTP::FixedChemPotSSTP(), MaskellSolidSolnPhase::getActivityCoefficients(), RedlichKwongMFTP::getActivityCoefficients(), ConstDensityThermo::getChemPotentials(), MolarityIonicVPSSTP::getChemPotentials(), MaskellSolidSolnPhase::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), SurfPhase::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), IdealMolalSoln::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), LatticePhase::getChemPotentials(), IdealGasPhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), MaskellSolidSolnPhase::getChemPotentials_RT(), StoichSubstance::getChemPotentials_RT(), SingleSpeciesTP::getChemPotentials_RT(), IdealSolidSolnPhase::getChemPotentials_RT(), WaterSSTP::getCp_R_ref(), BulkKinetics::getDeltaSSEnthalpy(), InterfaceKinetics::getDeltaSSEnthalpy(), MixedSolventElectrolyte::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), PhaseCombo_Interaction::getdlnActCoeffds(), ThermoPhase::getElementPotentials(), WaterSSTP::getEnthalpy_RT(), StoichSubstance::getEnthalpy_RT(), StoichSubstanceSSTP::getEnthalpy_RT(), SurfPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getEnthalpy_RT(), LatticePhase::getEnthalpy_RT(), WaterSSTP::getEnthalpy_RT_ref(), PureFluidPhase::getEnthalpy_RT_ref(), WaterSSTP::getEntropy_R_ref(), PureFluidPhase::getEntropy_R_ref(), AqueousKinetics::getEquilibriumConstants(), GasKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), PureFluidPhase::getGibbs_ref(), StoichSubstance::getGibbs_ref(), SingleSpeciesTP::getGibbs_ref(), LatticeSolidPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_ref(), LatticePhase::getGibbs_ref(), WaterSSTP::getGibbs_RT(), StoichSubstance::getGibbs_RT(), SurfPhase::getGibbs_RT(), WaterSSTP::getGibbs_RT_ref(), PureFluidPhase::getGibbs_RT_ref(), StoichSubstanceSSTP::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), IdealSolidSolnPhase::getIntEnergy_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(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), SingleSpeciesTP::getPartialMolarEnthalpies(), SurfPhase::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), PhaseCombo_Interaction::getPartialMolarEnthalpies(), IdealSolidSolnPhase::getPartialMolarEnthalpies(), LatticePhase::getPartialMolarEnthalpies(), IdealGasPhase::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), SingleSpeciesTP::getPartialMolarIntEnergies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), IdealGasPhase::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), MaskellSolidSolnPhase::getPureGibbs(), SingleSpeciesTP::getPureGibbs(), LatticePhase::getPureGibbs(), LTPspecies_Arrhenius::getSpeciesTransProp(), LTPspecies_Poly::getSpeciesTransProp(), LTPspecies_ExpT::getSpeciesTransProp(), WaterSSTP::getStandardChemPotentials(), StoichSubstanceSSTP::getStandardChemPotentials(), MetalSHEelectrons::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), WaterSSTP::getStandardVolumes_ref(), IdealSolidSolnPhase::gibbs_mole(), ThermoPhase::gibbs_mole(), RedlichKwongMFTP::hresid(), StoichSubstance::intEnergy_mole(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), PecosTransport::pressure_ig(), RedlichKwongMFTP::pressureDerivatives(), HMWSoln::relative_enthalpy(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), PhaseCombo_Interaction::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dX_(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), RedlichKisterVPSSTP::s_update_lnActCoeff(), MixedSolventElectrolyte::s_update_lnActCoeff(), MargulesVPSSTP::s_update_lnActCoeff(), PhaseCombo_Interaction::s_update_lnActCoeff(), HMWSoln::s_updatePitzer_CoeffWRTemp(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), WaterSSTP::satPressure(), HMWSoln::satPressure(), Phase::saveState(), WaterSSTP::setDensity(), ThermoPhase::setElementPotentials(), ChemEquil::setInitialMoles(), PureFluidPhase::setPressure(), WaterSSTP::setPressure(), IdealMolalSoln::setPressure(), VPStandardStateTP::setPressure(), MixtureFugacityTP::setPressure(), IonsFromNeutralVPSSTP::setPressure(), IdealGasPhase::setPressure(), DebyeHuckel::setPressure(), HMWSoln::setPressure(), vcs_VolPhase::setPtrThermoPhase(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), PureFluidPhase::setTPXState(), ImplicitSurfChem::solvePseudoSteadyStateProblem(), RedlichKwongMFTP::sresid(), IdealSolnGasVPSS::standardConcentration(), IdealGasPhase::standardConcentration(), AqueousTransport::stefan_maxwell_solve(), LiquidTransport::stefan_maxwell_solve(), SolidTransport::thermalConductivity(), HighPressureGasTransport::thermalConductivity(), MetalSHEelectrons::thermalExpansionCoeff(), IdealGasPhase::thermalExpansionCoeff(), ChemEquil::update(), GasKinetics::update_rates_T(), MultiTransport::update_T(), MixTransport::update_T(), PecosTransport::update_T(), AqueousTransport::update_T(), SimpleTransport::update_T(), LiquidTransport::update_T(), RedlichKwongMFTP::updateAB(), AqueousKinetics::updateKc(), GasKinetics::updateKc(), InterfaceKinetics::updateKc(), InterfaceKinetics::updateMu0(), ElectrodeKinetics::updateROP(), VPStandardStateTP::updateStandardStateThermo(), MultiTransport::updateThermal_T(), DustyGasTransport::updateTransport_T(), WaterSSTP::vaporFraction(), RedlichKisterVPSSTP::Vint(), and HighPressureGasTransport::viscosity().

virtual doublereal density ( ) const
inlinevirtual

Density (kg/m^3).

Returns
The density of the phase

Reimplemented in HMWSoln.

Definition at line 608 of file Phase.h.

References Phase::m_dens.

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

doublereal molarDensity ( ) const
doublereal molarVolume ( ) const
virtual void setDensity ( const doublereal  density_)
inlinevirtual

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

Parameters
[in]density_density (kg/m^3).

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

Definition at line 623 of file Phase.h.

References Phase::m_dens.

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

void setMolarDensity ( const doublereal  molarDensity)
virtual

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

Parameters
[in]molarDensityInput molar density (kmol/m^3).

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

Definition at line 668 of file Phase.cpp.

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

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

virtual void setTemperature ( const doublereal  temp)
inlinevirtual
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]QArray of length m_kk that is to be averaged.
Returns
mole-fraction-weighted mean of Q

Definition at line 687 of file Phase.cpp.

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

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

doublereal mean_X ( const vector_fp Q) const

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

\[ \sum_k X_k Q_k. \]

Q should contain pure-species molar property values.

Parameters
[in]QArray of length m_kk that is to be averaged.
Returns
mole-fraction-weighted mean of Q

Definition at line 692 of file Phase.cpp.

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

doublereal mean_Y ( const doublereal *const  Q) const

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

\[ \sum_k Y_k Q_k \]

Parameters
[in]QArray of species property values in mass units.
Returns
The mass-fraction-weighted mean of Q.
Deprecated:
Unused. To be removed after Cantera 2.2.

Definition at line 697 of file Phase.cpp.

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

doublereal meanMolecularWeight ( ) const
inline
doublereal sum_xlogx ( ) const
doublereal sum_xlogQ ( doublereal *const  Q) const

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

Parameters
QVector of length m_kk to take the log average of
Returns
The indicated sum.
Deprecated:
Unused. To be removed after Cantera 2.2.

Definition at line 708 of file Phase.cpp.

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

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

Add an element.

Parameters
symbolAtomic symbol std::string.
weightAtomic mass in amu.
atomicNumberAtomic number of the element (unitless)
entropy298Entropy 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_typeSpecifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.
Returns
index of the element added

Definition at line 714 of file Phase.cpp.

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

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

void addElement ( const XML_Node e)

Add an element from an XML specification.

Parameters
eReference to the XML_Node where the element is described.
Deprecated:
. To be removed after Cantera 2.2.

Definition at line 771 of file Phase.cpp.

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

void addUniqueElement ( const std::string &  symbol,
doublereal  weight = -12345.0,
int  atomicNumber = 0,
doublereal  entropy298 = ENTROPY298_UNKNOWN,
int  elem_type = CT_ELEM_TYPE_ABSPOS 
)

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

If not unique, nothing is done.

Parameters
symbolString symbol of the element
weightAtomic weight of the element (kg kmol-1).
atomicNumberAtomic number of the element (unitless)
entropy298Entropy 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_typeSpecifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.
Deprecated:
. Equivalent to addElement. To be removed after Cantera 2.2.

Definition at line 798 of file Phase.cpp.

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

void addUniqueElement ( const XML_Node e)

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

If not unique, nothing is done.

Parameters
eReference to the XML_Node where the element is described.
Deprecated:
. To be removed after Cantera 2.2.

Definition at line 808 of file Phase.cpp.

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

void addElementsFromXML ( const XML_Node phase)

Add all elements referenced in an XML_Node tree.

Parameters
phaseReference to the root XML_Node of a phase
Deprecated:
. To be removed after Cantera 2.2.

Definition at line 815 of file Phase.cpp.

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

void freezeElements ( )

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

Deprecated:
. To be removed after Cantera 2.2.

Definition at line 823 of file Phase.cpp.

References Cantera::warn_deprecated().

bool elementsFrozen ( )

True if freezeElements has been called.

Deprecated:
. To be removed after Cantera 2.2.

Definition at line 828 of file Phase.cpp.

References Cantera::warn_deprecated().

size_t addUniqueElementAfterFreeze ( const std::string &  symbol,
doublereal  weight,
int  atomicNumber,
doublereal  entropy298 = ENTROPY298_UNKNOWN,
int  elem_type = CT_ELEM_TYPE_ABSPOS 
)

Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol.

If not unique, nothing is done.

Parameters
symbolString symbol of the element
weightAtomic weight of the element (kg kmol-1).
atomicNumberAtomic number of the element (unitless)
entropy298Entropy of the element at 298 K and 1 bar in its most stable form. The default is the value ENTROPY298_UNKNOWN, which if used will cause Cantera to throw an error.
elem_typeSpecifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element.
Deprecated:
. Equivalent to addElement. To be removed after Cantera 2.2.

Definition at line 834 of file Phase.cpp.

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

bool addSpecies ( shared_ptr< Species spec)
virtual
void addSpecies ( const std::string &  name,
const doublereal *  comp,
doublereal  charge = 0.0,
doublereal  size = 1.0 
)
Deprecated:
Use AddSpecies(shared_ptr<Species> spec) instead. To be removed after Cantera 2.2.

Definition at line 930 of file Phase.cpp.

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

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

Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name.

It only adds the species if it is unique.

Parameters
nameString name of the species
compArray containing the elemental composition of the species.
chargeCharge of the species. Defaults to zero.
sizeSize of the species (meters). Defaults to 1 meter.
Deprecated:
Use addSpecies(shared_ptr<Species> spec) instead. To be removed after Cantera 2.2.

Definition at line 946 of file Phase.cpp.

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

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

Return the Species object for the named species.

Definition at line 978 of file Phase.cpp.

References Cantera::getValue().

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

shared_ptr< Species > species ( size_t  k) const

Return the Species object for species whose index is k.

Definition at line 983 of file Phase.cpp.

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

void ignoreUndefinedElements ( )

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

Definition at line 988 of file Phase.cpp.

References Phase::m_undefinedElementBehavior.

Referenced by Cantera::importPhase().

void addUndefinedElements ( )

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

Definition at line 992 of file Phase.cpp.

References Phase::m_undefinedElementBehavior.

void throwUndefinedElements ( )

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

This is the default behavior.

Definition at line 996 of file Phase.cpp.

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

bool ready ( ) const
virtual

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

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

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

Definition at line 1000 of file Phase.cpp.

References Phase::m_kk.

int stateMFNumber ( ) const
inline
void setMolecularWeight ( const int  k,
const double  mw 
)
inlineprotected

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

Parameters
kid of the species
mwMolecular Weight (kg kmol-1)

Definition at line 838 of file Phase.h.

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

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

Member Data Documentation

ValueCache m_cache
mutableprotected

Cached for saved calculations within each ThermoPhase.

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

Definition at line 833 of file Phase.h.

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

size_t m_kk
protected

Number of species in the phase.

Definition at line 843 of file Phase.h.

Referenced by DebyeHuckel::_lnactivityWaterHelgesonFixedForm(), MixtureFugacityTP::_updateReferenceStateThermo(), MaskellSolidSolnPhase::_updateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), IdealGasPhase::_updateThermo(), Phase::addElement(), Phase::addSpecies(), ThermoPhase::addSpecies(), Phase::addUniqueSpecies(), HMWSoln::applyphScale(), RedlichKwongMFTP::applyStandardMixingRules(), MaskellSolidSolnPhase::calcDensity(), IdealMolalSoln::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), PseudoBinaryVPSSTP::calcPseudoBinaryMoleFractions(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), RedlichKwongMFTP::calculateAB(), Phase::chargeDensity(), Phase::checkSpeciesArraySize(), Phase::checkSpeciesIndex(), HMWSoln::counterIJ_setup(), RedlichKisterVPSSTP::cp_mole(), MixedSolventElectrolyte::cp_mole(), PhaseCombo_Interaction::cp_mole(), RedlichKwongMFTP::critCompressibility(), RedlichKwongMFTP::critDensity(), RedlichKwongMFTP::critPressure(), RedlichKwongMFTP::critTemperature(), RedlichKwongMFTP::critVolume(), Phase::elementalMassFraction(), Phase::elementalMoleFraction(), RedlichKisterVPSSTP::enthalpy_mole(), MixedSolventElectrolyte::enthalpy_mole(), PhaseCombo_Interaction::enthalpy_mole(), SurfPhase::entropy_mole(), RedlichKisterVPSSTP::entropy_mole(), MixedSolventElectrolyte::entropy_mole(), PhaseCombo_Interaction::entropy_mole(), MolalityVPSSTP::findCLMIndex(), IdealMolalSoln::getActivities(), DebyeHuckel::getActivities(), HMWSoln::getActivities(), ConstDensityThermo::getActivityCoefficients(), IdealSolnGasVPSS::getActivityCoefficients(), IonsFromNeutralVPSSTP::getActivityCoefficients(), RedlichKwongMFTP::getActivityCoefficients(), MixedSolventElectrolyte::getActivityCoefficients(), LatticeSolidPhase::getActivityCoefficients(), PhaseCombo_Interaction::getActivityCoefficients(), IdealSolidSolnPhase::getActivityCoefficients(), MolalityVPSSTP::getActivityCoefficients(), LatticePhase::getActivityCoefficients(), ThermoPhase::getActivityCoefficients(), IdealGasPhase::getActivityCoefficients(), MaskellSolidSolnPhase::getActivityConcentrations(), IdealSolnGasVPSS::getActivityConcentrations(), RedlichKwongMFTP::getActivityConcentrations(), IdealMolalSoln::getActivityConcentrations(), IdealSolidSolnPhase::getActivityConcentrations(), DebyeHuckel::getActivityConcentrations(), HMWSoln::getActivityConcentrations(), ConstDensityThermo::getChemPotentials(), MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), SurfPhase::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), IdealMolalSoln::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), LatticePhase::getChemPotentials(), IdealGasPhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), VPStandardStateTP::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), MaskellSolidSolnPhase::getChemPotentials_RT(), IdealSolnGasVPSS::getChemPotentials_RT(), RedlichKwongMFTP::getChemPotentials_RT(), IdealSolidSolnPhase::getChemPotentials_RT(), SurfPhase::getCoverages(), IdealSolidSolnPhase::getCp_R_ref(), RedlichKisterVPSSTP::getd2lnActCoeffdT2(), MixedSolventElectrolyte::getd2lnActCoeffdT2(), MargulesVPSSTP::getd2lnActCoeffdT2(), PhaseCombo_Interaction::getd2lnActCoeffdT2(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN(), RedlichKisterVPSSTP::getdlnActCoeffdlnN(), MixedSolventElectrolyte::getdlnActCoeffdlnN(), MargulesVPSSTP::getdlnActCoeffdlnN(), PhaseCombo_Interaction::getdlnActCoeffdlnN(), ThermoPhase::getdlnActCoeffdlnN(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnN_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnN_diag(), MargulesVPSSTP::getdlnActCoeffdlnN_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnX_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnX_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnX_diag(), MargulesVPSSTP::getdlnActCoeffdlnX_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnX_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), PhaseCombo_Interaction::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffdT(), MixedSolventElectrolyte::getdlnActCoeffdT(), MargulesVPSSTP::getdlnActCoeffdT(), PhaseCombo_Interaction::getdlnActCoeffdT(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), IdealSolidSolnPhase::getEnthalpy_RT(), LatticePhase::getEnthalpy_RT(), IdealSolidSolnPhase::getEnthalpy_RT_ref(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), IdealSolidSolnPhase::getEntropy_R_ref(), WaterSSTP::getGibbs_ref(), LatticeSolidPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_ref(), LatticePhase::getGibbs_ref(), MixtureFugacityTP::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT(), LatticePhase::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT_ref(), LatticePhase::getGibbs_RT_ref(), MixtureFugacityTP::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), IdealGasPhase::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), IdealGasPhase::getIntEnergy_RT_ref(), MolarityIonicVPSSTP::getLnActivityCoefficients(), RedlichKisterVPSSTP::getLnActivityCoefficients(), MargulesVPSSTP::getLnActivityCoefficients(), ThermoPhase::getLnActivityCoefficients(), Phase::getMassFractionsByName(), MolalityVPSSTP::getMolalities(), IdealMolalSoln::getMolalityActivityCoefficients(), DebyeHuckel::getMolalityActivityCoefficients(), Phase::getMoleFractionsByName(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), MolarityIonicVPSSTP::getPartialMolarCp(), IdealSolnGasVPSS::getPartialMolarCp(), SurfPhase::getPartialMolarCp(), RedlichKwongMFTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), IdealMolalSoln::getPartialMolarCp(), IdealSolidSolnPhase::getPartialMolarCp(), LatticePhase::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), SurfPhase::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), IdealMolalSoln::getPartialMolarEnthalpies(), PhaseCombo_Interaction::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarEntropies(), SurfPhase::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), LatticePhase::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), IdealGasPhase::getPartialMolarIntEnergies(), MolarityIonicVPSSTP::getPartialMolarVolumes(), RedlichKwongMFTP::getPartialMolarVolumes(), RedlichKisterVPSSTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), IdealGasPhase::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), MaskellSolidSolnPhase::getPureGibbs(), MixtureFugacityTP::getPureGibbs(), LatticePhase::getPureGibbs(), IdealSolidSolnPhase::getPureGibbs(), IdealGasPhase::getPureGibbs(), VPStandardStateTP::getStandardChemPotentials(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), MixtureFugacityTP::getStandardVolumes(), SurfPhase::getStandardVolumes(), IdealGasPhase::getStandardVolumes(), MixtureFugacityTP::getStandardVolumes_ref(), IdealGasPhase::getStandardVolumes_ref(), HMWSoln::getUnscaledMolalityActivityCoefficients(), PseudoBinaryVPSSTP::initLengths(), MolarityIonicVPSSTP::initLengths(), IdealSolnGasVPSS::initLengths(), RedlichKwongMFTP::initLengths(), IonsFromNeutralVPSSTP::initLengths(), LatticeSolidPhase::initLengths(), RedlichKisterVPSSTP::initLengths(), MixtureFugacityTP::initLengths(), MixedSolventElectrolyte::initLengths(), MargulesVPSSTP::initLengths(), IdealMolalSoln::initLengths(), PhaseCombo_Interaction::initLengths(), MolalityVPSSTP::initLengths(), IdealSolidSolnPhase::initLengths(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), ConstDensityThermo::initThermo(), MolarityIonicVPSSTP::initThermo(), StoichSubstance::initThermo(), SurfPhase::initThermo(), StoichSubstanceSSTP::initThermo(), VPStandardStateTP::initThermo(), LatticePhase::initThermo(), IdealGasPhase::initThermo(), ThermoPhase::initThermo(), MaskellSolidSolnPhase::initThermoXML(), RedlichKwongMFTP::initThermoXML(), VPStandardStateTP::initThermoXML(), IonsFromNeutralVPSSTP::initThermoXML(), IdealMolalSoln::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), IdealSolidSolnPhase::logStandardConc(), Phase::nSpecies(), VPStandardStateTP::operator=(), Phase::operator=(), ThermoPhase::operator=(), MolalityVPSSTP::osmoticCoefficient(), HMWSoln::printCoeffs(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), Phase::ready(), IdealSolidSolnPhase::referenceConcentration(), HMWSoln::relative_enthalpy(), HMWSoln::relative_molal_enthalpy(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), ThermoPhase::report(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), PhaseCombo_Interaction::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dX_(), IonsFromNeutralVPSSTP::s_update_dlnActCoeffdT(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), MolarityIonicVPSSTP::s_update_lnActCoeff(), IonsFromNeutralVPSSTP::s_update_lnActCoeff(), RedlichKisterVPSSTP::s_update_lnActCoeff(), MixedSolventElectrolyte::s_update_lnActCoeff(), MargulesVPSSTP::s_update_lnActCoeff(), PhaseCombo_Interaction::s_update_lnActCoeff(), DebyeHuckel::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_CoeffWRTemp(), 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(), Phase::setConcentrations(), SurfPhase::setCoverages(), SurfPhase::setCoveragesByName(), SurfPhase::setCoveragesNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractions(), Phase::setMoleFractions_NoNorm(), Phase::setMoleFractionsByName(), ThermoPhase::setReferenceComposition(), MolalityVPSSTP::setSolvent(), IdealSolnGasVPSS::setToEquilState(), RedlichKwongMFTP::setToEquilState(), IdealSolidSolnPhase::setToEquilState(), IdealGasPhase::setToEquilState(), ThermoPhase::speciesData(), IdealSolidSolnPhase::standardConcentration(), RedlichKwongMFTP::updateAB(), and RedlichKisterVPSSTP::Vint().

size_t m_ndim
protected

Dimensionality of the phase.

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

Definition at line 847 of file Phase.h.

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

vector_fp m_speciesComp
protected

Atomic composition of the species.

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

Definition at line 852 of file Phase.h.

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

vector_fp m_speciesSize
protected

Vector of species sizes.

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

Definition at line 856 of file Phase.h.

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

vector_fp m_speciesCharge
protected
UndefElement::behavior m_undefinedElementBehavior
protected

Flag determining behavior when adding species with an undefined element.

Definition at line 863 of file Phase.h.

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

XML_Node* m_xml
private

XML node containing the XML info for this phase.

Definition at line 866 of file Phase.h.

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

std::string m_id
private

ID of the phase.

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

Definition at line 870 of file Phase.h.

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

std::string m_name
private

Name of the phase.

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

Definition at line 875 of file Phase.h.

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

doublereal m_temp
private

Temperature (K). This is an independent variable.

Definition at line 877 of file Phase.h.

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

doublereal m_dens
private

Density (kg m-3).

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

Definition at line 882 of file Phase.h.

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

doublereal m_mmw
private
vector_fp m_ym
mutableprivate
vector_fp m_y
mutableprivate
vector_fp m_molwts
private
vector_fp m_rmolwts
private

inverse of species molecular weights (kmol kg-1)

Definition at line 899 of file Phase.h.

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

int m_stateNum
private

State Change variable.

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

Definition at line 903 of file Phase.h.

Referenced by Phase::operator=(), Phase::setConcentrations(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), Phase::setMoleFractions_NoNorm(), and Phase::stateMFNumber().

std::vector<std::string> m_speciesNames
private

Vector of the species names.

Definition at line 906 of file Phase.h.

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

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

Map of species names to indices.

Definition at line 909 of file Phase.h.

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

size_t m_mm
private
vector_fp m_atomicWeights
private

element atomic weights (kg kmol-1)

Definition at line 912 of file Phase.h.

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

vector_int m_atomicNumbers
private

element atomic numbers

Definition at line 913 of file Phase.h.

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

std::vector<std::string> m_elementNames
private

element names

Definition at line 914 of file Phase.h.

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

vector_int m_elem_type
private

Vector of element types.

Definition at line 915 of file Phase.h.

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

vector_fp m_entropy298
private

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

Definition at line 918 of file Phase.h.

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

enum CT_RealNumber_Range_Behavior realNumberRangeBehavior_

Overflow behavior of real number calculations involving this thermo object.

The default is THROWON_OVERFLOW_CTRB Which throws an error in debug mode, but silently changes the answer in non-debug mode

Deprecated:
To be removed after Cantera 2.2.

Definition at line 927 of file Phase.h.

Referenced by Phase::operator=().


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