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Cantera
2.4.0
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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>
Public Member Functions | |
| Phase () | |
| Default constructor. More... | |
| Phase (const Phase &)=delete | |
| Phase & | operator= (const Phase &)=delete |
| XML_Node & | xml () const |
| Returns a const reference to the XML_Node that describes the phase. More... | |
| void | setXMLdata (XML_Node &xmlPhase) |
| Stores the XML tree information for the current phase. More... | |
| void | saveState (vector_fp &state) const |
| Save the current internal state of the phase. More... | |
| void | saveState (size_t lenstate, doublereal *state) const |
| Write to array 'state' the current internal state. More... | |
| void | restoreState (const vector_fp &state) |
| Restore a state saved on a previous call to saveState. More... | |
| void | restoreState (size_t lenstate, const doublereal *state) |
| Restore the state of the phase from a previously saved state vector. More... | |
| doublereal | molecularWeight (size_t k) const |
Molecular weight of species k. More... | |
| void | getMolecularWeights (vector_fp &weights) const |
| Copy the vector of molecular weights into vector weights. More... | |
| void | getMolecularWeights (doublereal *weights) const |
| Copy the vector of molecular weights into array weights. More... | |
| const vector_fp & | molecularWeights () const |
| Return a const reference to the internal vector of molecular weights. More... | |
| virtual double | size (size_t k) const |
| doublereal | charge (size_t k) const |
| Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More... | |
| doublereal | chargeDensity () const |
| Charge density [C/m^3]. More... | |
| size_t | nDim () const |
| Returns the number of spatial dimensions (1, 2, or 3) More... | |
| void | setNDim (size_t ndim) |
| Set the number of spatial dimensions (1, 2, or 3). More... | |
| virtual bool | ready () const |
| Returns a bool indicating whether the object is ready for use. More... | |
| int | stateMFNumber () const |
| Return the State Mole Fraction Number. More... | |
| virtual void | invalidateCache () |
| Invalidate any cached values which are normally updated only when a change in state is detected. More... | |
Name and ID | |
Class Phase contains two strings that identify a phase. The ID is the value of the ID attribute of the XML phase node that is used to initialize a phase when it is read. The name field is also initialized to the value of the ID attribute of the XML phase node. However, the name field may be changed to another value during the course of a calculation. For example, if a phase is located in two places, but has the same constitutive input, the IDs of the two phases will be the same, but the names of the two phases may be different. It is an error to have two phases in a single problem with the same name and ID (or the name from one phase being the same as the id of another phase). Thus, it is expected that there is a 1-1 correspondence between names and unique phases within a Cantera problem. | |
| std::string | id () const |
| Return the string id for the phase. More... | |
| void | setID (const std::string &id) |
| Set the string id for the phase. More... | |
| std::string | name () const |
| Return the name of the phase. More... | |
| void | setName (const std::string &nm) |
| Sets the string name for the phase. More... | |
Element and Species Information | |
| std::string | elementName (size_t m) const |
| Name of the element with index m. More... | |
| size_t | elementIndex (const std::string &name) const |
| Return the index of element named 'name'. More... | |
| const std::vector< std::string > & | elementNames () const |
| Return a read-only reference to the vector of element names. More... | |
| doublereal | atomicWeight (size_t m) const |
| Atomic weight of element m. More... | |
| doublereal | entropyElement298 (size_t m) const |
| Entropy of the element in its standard state at 298 K and 1 bar. More... | |
| int | atomicNumber (size_t m) const |
| Atomic number of element m. More... | |
| int | elementType (size_t m) const |
| Return the element constraint type Possible types include: More... | |
| int | changeElementType (int m, int elem_type) |
| Change the element type of the mth constraint Reassigns an element type. More... | |
| const vector_fp & | atomicWeights () const |
| Return a read-only reference to the vector of atomic weights. More... | |
| size_t | nElements () const |
| Number of elements. More... | |
| void | checkElementIndex (size_t m) const |
| Check that the specified element index is in range. More... | |
| void | checkElementArraySize (size_t mm) const |
| Check that an array size is at least nElements(). More... | |
| doublereal | nAtoms (size_t k, size_t m) const |
Number of atoms of element m in species k. More... | |
| void | getAtoms (size_t k, double *atomArray) const |
| Get a vector containing the atomic composition of species k. More... | |
| size_t | speciesIndex (const std::string &name) const |
| Returns the index of a species named 'name' within the Phase object. More... | |
| std::string | speciesName (size_t k) const |
| Name of the species with index k. More... | |
| std::string | speciesSPName (int k) const |
| Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More... | |
| const std::vector< std::string > & | speciesNames () const |
| Return a const reference to the vector of species names. More... | |
| size_t | nSpecies () const |
| Returns the number of species in the phase. More... | |
| void | checkSpeciesIndex (size_t k) const |
| Check that the specified species index is in range. More... | |
| void | checkSpeciesArraySize (size_t kk) const |
| Check that an array size is at least nSpecies(). More... | |
Set thermodynamic state | |
Set the internal thermodynamic state by setting the internally stored temperature, density and species composition. Note that the composition is always set first. Temperature and density are held constant if not explicitly set. | |
| void | setMoleFractionsByName (const compositionMap &xMap) |
| Set the species mole fractions by name. More... | |
| void | setMoleFractionsByName (const std::string &x) |
| Set the mole fractions of a group of species by name. More... | |
| void | setMassFractionsByName (const compositionMap &yMap) |
| Set the species mass fractions by name. More... | |
| void | setMassFractionsByName (const std::string &x) |
| Set the species mass fractions by name. More... | |
| void | setState_TRX (doublereal t, doublereal dens, const doublereal *x) |
| Set the internally stored temperature (K), density, and mole fractions. More... | |
| void | setState_TRX (doublereal t, doublereal dens, const compositionMap &x) |
| Set the internally stored temperature (K), density, and mole fractions. More... | |
| void | setState_TRY (doublereal t, doublereal dens, const doublereal *y) |
| Set the internally stored temperature (K), density, and mass fractions. More... | |
| void | setState_TRY (doublereal t, doublereal dens, const compositionMap &y) |
| Set the internally stored temperature (K), density, and mass fractions. More... | |
| void | setState_TNX (doublereal t, doublereal n, const doublereal *x) |
| Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More... | |
| void | setState_TR (doublereal t, doublereal rho) |
| Set the internally stored temperature (K) and density (kg/m^3) More... | |
| void | setState_TX (doublereal t, doublereal *x) |
| Set the internally stored temperature (K) and mole fractions. More... | |
| void | setState_TY (doublereal t, doublereal *y) |
| Set the internally stored temperature (K) and mass fractions. More... | |
| void | setState_RX (doublereal rho, doublereal *x) |
| Set the density (kg/m^3) and mole fractions. More... | |
| void | setState_RY (doublereal rho, doublereal *y) |
| Set the density (kg/m^3) and mass fractions. More... | |
Composition | |
| compositionMap | getMoleFractionsByName (double threshold=0.0) const |
| Get the mole fractions by name. More... | |
| doublereal | moleFraction (size_t k) const |
| Return the mole fraction of a single species. More... | |
| doublereal | moleFraction (const std::string &name) const |
| Return the mole fraction of a single species. More... | |
| compositionMap | getMassFractionsByName (double threshold=0.0) const |
| Get the mass fractions by name. More... | |
| doublereal | massFraction (size_t k) const |
| Return the mass fraction of a single species. More... | |
| doublereal | massFraction (const std::string &name) const |
| Return the mass fraction of a single species. More... | |
| void | getMoleFractions (doublereal *const x) const |
| Get the species mole fraction vector. More... | |
| virtual void | setMoleFractions (const doublereal *const x) |
| Set the mole fractions to the specified values. More... | |
| virtual void | setMoleFractions_NoNorm (const doublereal *const x) |
| Set the mole fractions to the specified values without normalizing. More... | |
| void | getMassFractions (doublereal *const y) const |
| Get the species mass fractions. More... | |
| const doublereal * | massFractions () const |
| Return a const pointer to the mass fraction array. More... | |
| virtual void | setMassFractions (const doublereal *const y) |
| Set the mass fractions to the specified values and normalize them. More... | |
| virtual void | setMassFractions_NoNorm (const doublereal *const y) |
| Set the mass fractions to the specified values without normalizing. More... | |
| void | getConcentrations (doublereal *const c) const |
| Get the species concentrations (kmol/m^3). More... | |
| doublereal | concentration (const size_t k) const |
| Concentration of species k. More... | |
| virtual void | setConcentrations (const doublereal *const conc) |
| Set the concentrations to the specified values within the phase. More... | |
| virtual void | setConcentrationsNoNorm (const double *const conc) |
| Set the concentrations without ignoring negative concentrations. More... | |
| doublereal | elementalMassFraction (const size_t m) const |
| Elemental mass fraction of element m. More... | |
| doublereal | elementalMoleFraction (const size_t m) const |
| Elemental mole fraction of element m. More... | |
| const doublereal * | moleFractdivMMW () const |
| Returns a const pointer to the start of the moleFraction/MW array. More... | |
Thermodynamic Properties | |
| doublereal | temperature () const |
| Temperature (K). More... | |
| virtual doublereal | density () const |
| Density (kg/m^3). More... | |
| doublereal | molarDensity () const |
| Molar density (kmol/m^3). More... | |
| doublereal | molarVolume () const |
| Molar volume (m^3/kmol). More... | |
| virtual void | setDensity (const doublereal density_) |
| Set the internally stored density (kg/m^3) of the phase. More... | |
| virtual void | setMolarDensity (const doublereal molarDensity) |
| Set the internally stored molar density (kmol/m^3) of the phase. More... | |
| virtual void | setTemperature (const doublereal temp) |
| Set the internally stored temperature of the phase (K). More... | |
Mean Properties | |
| doublereal | mean_X (const doublereal *const Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| doublereal | mean_X (const vector_fp &Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| doublereal | meanMolecularWeight () const |
| The mean molecular weight. Units: (kg/kmol) More... | |
| doublereal | sum_xlogx () const |
| Evaluate \( \sum_k X_k \log X_k \). More... | |
Adding Elements and Species | |
These methods are used to add new elements or species. These are not usually called by user programs. Since species are checked to insure that they are only composed of declared elements, it is necessary to first add all elements before adding any species. | |
| size_t | addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element. More... | |
| virtual bool | addSpecies (shared_ptr< Species > spec) |
| Add a Species to this Phase. More... | |
| virtual void | modifySpecies (size_t k, shared_ptr< Species > spec) |
| Modify the thermodynamic data associated with a species. More... | |
| shared_ptr< Species > | species (const std::string &name) const |
| Return the Species object for the named species. More... | |
| shared_ptr< Species > | species (size_t k) const |
| Return the Species object for species whose index is k. More... | |
| void | ignoreUndefinedElements () |
| Set behavior when adding a species containing undefined elements to just skip the species. More... | |
| void | addUndefinedElements () |
| Set behavior when adding a species containing undefined elements to add those elements to the phase. More... | |
| void | throwUndefinedElements () |
| Set the behavior when adding a species containing undefined elements to throw an exception. More... | |
Protected Member Functions | |
| void | setMolecularWeight (const int k, const double mw) |
| Set the molecular weight of a single species to a given value. More... | |
| virtual void | compositionChanged () |
| Apply changes to the state which are needed after the composition changes. More... | |
Protected Attributes | |
| ValueCache | m_cache |
| Cached for saved calculations within each ThermoPhase. More... | |
| size_t | m_kk |
| Number of species in the phase. More... | |
| size_t | m_ndim |
| Dimensionality of the phase. More... | |
| vector_fp | m_speciesComp |
| Atomic composition of the species. More... | |
| vector_fp | m_speciesCharge |
| Vector of species charges. length m_kk. More... | |
| std::map< std::string, shared_ptr< Species > > | m_species |
| UndefElement::behavior | m_undefinedElementBehavior |
| Flag determining behavior when adding species with an undefined element. More... | |
Private Attributes | |
| XML_Node * | m_xml |
| XML node containing the XML info for this phase. More... | |
| std::string | m_id |
| ID of the phase. More... | |
| std::string | m_name |
| Name of the phase. More... | |
| doublereal | m_temp |
| Temperature (K). This is an independent variable. More... | |
| doublereal | m_dens |
| Density (kg m-3). More... | |
| doublereal | m_mmw |
| mean molecular weight of the mixture (kg kmol-1) More... | |
| vector_fp | m_ym |
| m_ym[k] = mole fraction of species k divided by the mean molecular weight of mixture. More... | |
| vector_fp | m_y |
| Mass fractions of the species. More... | |
| vector_fp | m_molwts |
| species molecular weights (kg kmol-1) More... | |
| vector_fp | m_rmolwts |
| inverse of species molecular weights (kmol kg-1) More... | |
| int | m_stateNum |
| State Change variable. More... | |
| std::vector< std::string > | m_speciesNames |
| Vector of the species names. More... | |
| std::map< std::string, size_t > | m_speciesIndices |
| Map of species names to indices. More... | |
| size_t | m_mm |
| Number of elements. More... | |
| vector_fp | m_atomicWeights |
| element atomic weights (kg kmol-1) More... | |
| vector_int | m_atomicNumbers |
| element atomic numbers More... | |
| std::vector< std::string > | m_elementNames |
| element names More... | |
| vector_int | m_elem_type |
| Vector of element types. More... | |
| vector_fp | m_entropy298 |
| Entropy at 298.15 K and 1 bar of stable state pure elements (J kmol-1) More... | |
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.
| 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 44 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.
| xmlPhase | Reference to the XML node corresponding to the phase |
Definition at line 49 of file Phase.cpp.
References XML_Node::copy(), Cantera::findXMLPhase(), XML_Node::id(), Phase::m_xml, and XML_Node::root().
Referenced by Cantera::importPhase().
| std::string id | ( | ) | const |
Return the string id for the phase.
Definition at line 68 of file Phase.cpp.
References Phase::m_id.
Referenced by Cantera::checkElectrochemReaction(), Cantera::importPhase(), MolarityIonicVPSSTP::initThermoXML(), PhaseCombo_Interaction::initThermoXML(), Kinetics::kineticsSpeciesIndex(), MultiPhase::phaseName(), and vcs_VolPhase::transferElementsFM().
| void setID | ( | const std::string & | id | ) |
Set the string id for the phase.
| id | String id of the phase |
Definition at line 73 of file Phase.cpp.
References Phase::m_id.
Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().
| std::string name | ( | ) | const |
Return the name of the phase.
Names are unique within a Cantera problem.
Definition at line 78 of file Phase.cpp.
References Phase::m_name.
Referenced by MultiPhase::addPhase(), Cantera::operator<<(), PureFluidPhase::report(), MolarityIonicVPSSTP::report(), MolalityVPSSTP::report(), ThermoPhase::report(), vcs_MultiPhaseEquil::reportCSV(), LatticeSolidPhase::setLatticeStoichiometry(), MaskellSolidSolnPhase::setProductSpecies(), PureFluidPhase::setSubstance(), TransportFactory::setupSolidTransport(), and Phase::species().
| void setName | ( | const std::string & | nm | ) |
Sets the string name for the phase.
| nm | String name of the phase |
Definition at line 83 of file Phase.cpp.
References Phase::m_name.
Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), and Cantera::importPhase().
| string elementName | ( | size_t | m | ) | const |
Name of the element with index m.
| m | Element index. |
Definition at line 107 of file Phase.cpp.
References Phase::checkElementIndex(), and Phase::m_elementNames.
Referenced by MultiPhase::addPhase(), PDSS_HKFT::convertDGFormation(), Phase::elementIndex(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), MolalityVPSSTP::findCLMIndex(), ChemEquil::initialize(), ChemEquil::setInitialMoles(), and vcs_VolPhase::transferElementsFM().
| size_t elementIndex | ( | const std::string & | name | ) | const |
Return the index of element named 'name'.
The index is an integer assigned to each element in the order it was added. Returns npos if the specified element is not found.
| name | Name of the element |
Definition at line 113 of file Phase.cpp.
References Phase::elementName(), Phase::m_elementNames, Phase::m_mm, and Cantera::npos.
Referenced by Phase::addSpecies(), MultiPhase::init(), WaterSSTP::initThermo(), and PDSS_HKFT::LookupGe().
| const vector< string > & elementNames | ( | ) | const |
Return a read-only reference to the vector of element names.
Definition at line 123 of file Phase.cpp.
References Phase::m_elementNames.
Referenced by IonsFromNeutralVPSSTP::initThermo().
| doublereal atomicWeight | ( | size_t | m | ) | const |
Atomic weight of element m.
| m | Element index |
Definition at line 128 of file Phase.cpp.
References Phase::m_atomicWeights.
Referenced by Phase::elementalMassFraction(), ChemEquil::initialize(), and WaterSSTP::initThermo().
| doublereal entropyElement298 | ( | size_t | m | ) | const |
Entropy of the element in its standard state at 298 K and 1 bar.
If no entropy value was provided when the phase was constructed, returns the value ENTROPY298_UNKNOWN.
| m | Element index |
Definition at line 133 of file Phase.cpp.
References Phase::checkElementIndex(), and Phase::m_entropy298.
Referenced by PDSS_HKFT::LookupGe().
| int atomicNumber | ( | size_t | m | ) | const |
Atomic number of element m.
| m | Element index |
Definition at line 144 of file Phase.cpp.
References Phase::m_atomicNumbers.
Referenced by MultiPhase::addPhase().
| int elementType | ( | size_t | m | ) | const |
Return the element constraint type Possible types include:
CT_ELEM_TYPE_TURNEDOFF -1CT_ELEM_TYPE_ABSPOS 0CT_ELEM_TYPE_ELECTRONCHARGE 1CT_ELEM_TYPE_CHARGENEUTRALITY 2CT_ELEM_TYPE_LATTICERATIO 3CT_ELEM_TYPE_KINETICFROZEN 4CT_ELEM_TYPE_SURFACECONSTRAINT 5CT_ELEM_TYPE_OTHERCONSTRAINT 6The default is CT_ELEM_TYPE_ABSPOS.
| m | Element index |
Definition at line 149 of file Phase.cpp.
References Phase::m_elem_type.
Referenced by vcs_VolPhase::transferElementsFM().
| int changeElementType | ( | int | m, |
| int | elem_type | ||
| ) |
Change the element type of the mth constraint Reassigns an element type.
| m | Element index |
| elem_type | New elem type to be assigned |
Definition at line 154 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 139 of file Phase.cpp.
References Phase::m_atomicWeights.
Referenced by Phase::addSpecies().
| size_t nElements | ( | ) | const |
Number of elements.
Definition at line 88 of file Phase.cpp.
References Phase::m_mm.
Referenced by MultiPhase::addPhase(), Phase::addSpecies(), PDSS_HKFT::convertDGFormation(), Phase::elementalMoleFraction(), ChemEquil::equilibrate(), MolalityVPSSTP::findCLMIndex(), ChemEquil::initialize(), IonsFromNeutralVPSSTP::initThermo(), LatticeSolidPhase::initThermo(), ThermoPhase::setElementPotentials(), IdealSolidSolnPhase::setToEquilState(), and vcs_VolPhase::transferElementsFM().
| 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 93 of file Phase.cpp.
References Phase::m_mm.
Referenced by Phase::elementalMassFraction(), Phase::elementalMoleFraction(), Phase::elementName(), Phase::entropyElement298(), 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 100 of file Phase.cpp.
References Phase::m_mm.
| doublereal nAtoms | ( | size_t | k, |
| size_t | m | ||
| ) | const |
Number of atoms of element m in species k.
| k | species index |
| m | element index |
Definition at line 161 of file Phase.cpp.
References Phase::checkElementIndex(), Phase::checkSpeciesIndex(), Phase::m_mm, and Phase::m_speciesComp.
Referenced by PDSS_HKFT::convertDGFormation(), Phase::elementalMassFraction(), Phase::elementalMoleFraction(), MolalityVPSSTP::findCLMIndex(), MultiPhase::init(), ChemEquil::initialize(), IonsFromNeutralVPSSTP::initThermo(), IdealSolidSolnPhase::setToEquilState(), and vcs_VolPhase::transferElementsFM().
| void getAtoms | ( | size_t | k, |
| double * | atomArray | ||
| ) | const |
Get a vector containing the atomic composition of species k.
| k | species index |
| atomArray | vector containing the atomic number in the species. Length: m_mm |
Definition at line 168 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.
| name | String name of the species. It may also be in the form phaseName:speciesName |
Definition at line 175 of file Phase.cpp.
References Cantera::getValue(), Phase::m_id, Phase::m_name, Phase::m_speciesIndices, Cantera::npos, Cantera::parseSpeciesName(), and Cantera::toLowerCopy().
Referenced by RedlichKisterVPSSTP::addBinaryInteraction(), InterfaceKinetics::addReaction(), InterfaceKinetics::buildSurfaceArrhenius(), Cantera::checkElectrochemReaction(), FlowReactor::componentIndex(), IonGasTransport::init(), LiquidTranInteraction::init(), HMWSoln::initThermo(), FlowDevice::install(), Kinetics::kineticsSpeciesIndex(), Phase::massFraction(), Phase::moleFraction(), HMWSoln::readXMLBinarySalt(), MixedSolventElectrolyte::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), HMWSoln::readXMLLambdaNeutral(), HMWSoln::readXMLMunnnNeutral(), HMWSoln::readXMLPsi(), HMWSoln::readXMLTheta(), HMWSoln::readXMLZetaCation(), StFlow::restore(), OutletRes1D::restore(), ReactingSurf1D::restore(), DebyeHuckel::setBeta(), RedlichKwongMFTP::setBinaryCoeffs(), MaskellSolidSolnPhase::setProductSpecies(), RedlichKwongMFTP::setSpeciesCoeffs(), Reactor::speciesIndex(), and Kinetics::speciesPhase().
| string speciesName | ( | size_t | k | ) | const |
Name of the species with index k.
| k | index of the species |
Definition at line 191 of file Phase.cpp.
References Phase::checkSpeciesIndex(), and Phase::m_speciesNames.
Referenced by Reactor::addSensitivitySpeciesEnthalpy(), StFlow::componentName(), Reactor::componentName(), ReactingSurf1D::componentName(), ChemEquil::estimateElementPotentials(), MolalityVPSSTP::findCLMIndex(), IonGasTransport::fitDiffCoeffs(), Phase::getMassFractionsByName(), Phase::getMoleFractionsByName(), MultiPhase::init(), ChemEquil::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), PDSS_HKFT::initThermo(), MaskellSolidSolnPhase::initThermoXML(), FlowDevice::install(), VPStandardStateTP::installPDSS(), Kinetics::kineticsSpeciesName(), Phase::modifySpecies(), ThermoPhase::modifySpecies(), HMWSoln::printCoeffs(), MixedSolventElectrolyte::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), vcs_MultiPhaseEquil::reportCSV(), ThermoPhase::reportCSV(), StFlow::restore(), StFlow::save(), OutletRes1D::save(), ReactingSurf1D::save(), SurfPhase::setCoveragesByName(), ChemEquil::setInitialMoles(), MolalityVPSSTP::setMolalitiesByName(), Transport::setThermo(), 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.
| k | Species index within the phase |
Definition at line 216 of file Phase.cpp.
References Phase::m_name, and Phase::speciesName().
| const vector< string > & speciesNames | ( | ) | const |
Return a const reference to the vector of species names.
Definition at line 197 of file Phase.cpp.
References Phase::m_speciesNames.
Referenced by SurfPhase::setCoveragesByName(), MolalityVPSSTP::setMolalitiesByName(), and TransportFactory::setupLiquidTransport().
|
inline |
Returns the number of species in the phase.
Definition at line 266 of file Phase.h.
References Phase::m_kk.
Referenced by MultiPhase::addPhase(), Reactor::addSensitivitySpeciesEnthalpy(), InterfaceKinetics::applyVoltageKfwdCorrection(), MultiPhase::calcElemAbundances(), Reactor::componentName(), MultiPhaseEquil::computeReactionSteps(), MargulesVPSSTP::cp_mole(), SolidTransport::electricalConductivity(), MargulesVPSSTP::enthalpy_mole(), MargulesVPSSTP::entropy_mole(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), 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_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), MultiTransport::getMolarFluxes(), MultiPhase::getMoles(), HighPressureGasTransport::getMultiDiffCoeffs(), MetalPhase::getStandardChemPotentials(), Cantera::hasChargedSpecies(), IonGasTransport::init(), GasTransport::init(), LiquidTranInteraction::init(), MultiPhase::init(), ChemEquil::initialize(), DustyGasTransport::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), IdealMolalSoln::initThermo(), FlowDevice::install(), vcs_MultiPhaseEquil::reportCSV(), ThermoPhase::reportCSV(), ThermoPhase::resetHf298(), StFlow::restore(), Phase::restoreState(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), Phase::saveState(), Kinetics::selectPhase(), ImplicitSurfChem::setConcSpecies(), MultiPhase::setMoles(), SolidTransport::setParameters(), MultiPhase::setPhaseMoleFractions(), Transport::setThermo(), ReactorBase::setThermoMgr(), TransportFactory::setupLiquidTransport(), TransportFactory::setupSolidTransport(), HighPressureGasTransport::thermalConductivity(), vcs_VolPhase::transferElementsFM(), MultiTransport::update_T(), MixTransport::update_T(), InterfaceKinetics::updateExchangeCurrentQuantities(), AqueousKinetics::updateKc(), InterfaceKinetics::updateMu0(), MultiTransport::updateThermal_T(), MultiPhase::uploadMoleFractionsFromPhases(), VCS_SOLVE::vcs_prob_specifyFully(), 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 202 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 209 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.
| state | output vector. Will be resized to nSpecies() + 2. |
Definition at line 221 of file Phase.cpp.
References Phase::nSpecies().
Referenced by ChemEquil::equilibrate(), ThermoPhase::equilibrate(), ChemEquil::estimateEP_Brinkley(), TransportFactory::newTransport(), ReactorBase::setThermoMgr(), ReactorBase::syncState(), and FlowReactor::updateState().
| void saveState | ( | size_t | lenstate, |
| doublereal * | state | ||
| ) | const |
Write to array 'state' the current internal state.
| lenstate | length of the state array. Must be >= nSpecies()+2 |
| state | output vector. Must be of length nSpecies() + 2 or greater. |
Definition at line 226 of file Phase.cpp.
References Phase::density(), Phase::getMassFractions(), and Phase::temperature().
| void restoreState | ( | const vector_fp & | state | ) |
Restore a state saved on a previous call to saveState.
| state | State vector containing the previously saved state. |
Definition at line 233 of file Phase.cpp.
References Phase::compositionChanged().
Referenced by ChemEquil::equilibrate(), FlowReactor::evalEqs(), Reactor::evalEqs(), MultiTransport::getMassFluxes(), FlowReactor::getState(), Reactor::getState(), FlowReactor::initialize(), Reactor::initialize(), TransportFactory::newTransport(), and ReactorBase::restoreState().
| void restoreState | ( | size_t | lenstate, |
| const doublereal * | state | ||
| ) |
Restore the state of the phase from a previously saved state vector.
| lenstate | Length of the state vector |
| state | Vector of state conditions. |
Definition at line 239 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.
| xMap | map from species names to mole fraction values. |
Definition at line 292 of file Phase.cpp.
References Phase::m_kk, Phase::m_speciesIndices, Phase::setMoleFractions(), and Cantera::toLowerCopy().
Referenced by OutletRes1D::setMoleFractions(), Phase::setMoleFractionsByName(), ThermoPhase::setState_RPX(), 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.
| x | string x in the form of a composition map |
Definition at line 306 of file Phase.cpp.
References Cantera::parseCompString(), and Phase::setMoleFractionsByName().
| void setMassFractionsByName | ( | const compositionMap & | yMap | ) |
Set the species mass fractions by name.
Species not listed by name in yMap are set to zero.
| yMap | map from species names to mass fraction values. |
Definition at line 336 of file Phase.cpp.
References Phase::m_kk, Phase::m_speciesIndices, Phase::setMassFractions(), and Cantera::toLowerCopy().
Referenced by Phase::setMassFractionsByName(), ThermoPhase::setState_RPY(), 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.
| x | String containing a composition map |
Definition at line 350 of file Phase.cpp.
References Cantera::parseCompString(), and Phase::setMassFractionsByName().
| void setState_TRX | ( | doublereal | t, |
| doublereal | dens, | ||
| const doublereal * | x | ||
| ) |
Set the internally stored temperature (K), density, and mole fractions.
| t | Temperature in kelvin |
| dens | Density (kg/m^3) |
| x | vector of species mole fractions, length m_kk |
Definition at line 355 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.
| t | Temperature in kelvin |
| dens | Density (kg/m^3) |
| x | Composition Map containing the mole fractions. Species not included in the map are assumed to have a zero mole fraction. |
Definition at line 369 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.
| t | Temperature in kelvin |
| dens | Density (kg/m^3) |
| y | vector of species mass fractions, length m_kk |
Definition at line 376 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.
| t | Temperature in kelvin |
| dens | Density (kg/m^3) |
| y | Composition Map containing the mass fractions. Species not included in the map are assumed to have a zero mass fraction. |
Definition at line 383 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.
| t | Temperature in kelvin |
| n | molar density (kmol/m^3) |
| x | vector of species mole fractions, length m_kk |
Definition at line 362 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)
| t | Temperature in kelvin |
| rho | Density (kg/m^3) |
Definition at line 390 of file Phase.cpp.
References Phase::setDensity(), and Phase::setTemperature().
| void setState_TX | ( | doublereal | t, |
| doublereal * | x | ||
| ) |
Set the internally stored temperature (K) and mole fractions.
| t | Temperature in kelvin |
| x | vector of species mole fractions, length m_kk |
Definition at line 396 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.
| t | Temperature in kelvin |
| y | vector of species mass fractions, length m_kk |
Definition at line 402 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.
| rho | Density (kg/m^3) |
| x | vector of species mole fractions, length m_kk |
Definition at line 408 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.
| rho | Density (kg/m^3) |
| y | vector of species mass fractions, length m_kk |
Definition at line 414 of file Phase.cpp.
References Phase::setDensity(), and Phase::setMassFractions().
| doublereal molecularWeight | ( | size_t | k | ) | const |
Molecular weight of species k.
| k | index of species k |
k. Definition at line 420 of file Phase.cpp.
References Phase::checkSpeciesIndex(), and Phase::m_molwts.
Referenced by MolalityVPSSTP::addSpecies(), InterfaceKinetics::buildSurfaceArrhenius(), Phase::elementalMassFraction(), SingleSpeciesTP::getPartialMolarVolumes(), SingleSpeciesTP::getStandardVolumes(), VPStandardStateTP::installPDSS(), and ConstDensityThermo::standardConcentration().
| void getMolecularWeights | ( | vector_fp & | weights | ) | const |
Copy the vector of molecular weights into vector weights.
| weights | Output vector of molecular weights (kg/kmol) |
Definition at line 426 of file Phase.cpp.
References Phase::molecularWeights().
| void getMolecularWeights | ( | doublereal * | weights | ) | const |
Copy the vector of molecular weights into array weights.
| weights | Output array of molecular weights (kg/kmol) |
Definition at line 431 of file Phase.cpp.
References Phase::molecularWeights().
| const vector_fp & molecularWeights | ( | ) | const |
Return a const reference to the internal vector of molecular weights.
units = kg / kmol
Definition at line 437 of file Phase.cpp.
References Phase::m_molwts.
Referenced by ReactingSurf1D::eval(), FlowReactor::evalEqs(), Reactor::evalEqs(), Reactor::evalSurfaces(), Phase::getMolecularWeights(), MixTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesFluxesExt(), IonGasTransport::init(), DustyGasTransport::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupSolidTransport().
|
inlinevirtual |
Reimplemented in SurfPhase.
Definition at line 411 of file Phase.h.
References Cantera::warn_deprecated().
Referenced by MolarityIonicVPSSTP::initThermoXML(), and PhaseCombo_Interaction::initThermoXML().
| compositionMap getMoleFractionsByName | ( | double | threshold = 0.0 | ) | const |
Get the mole fractions by name.
| threshold | Exclude species with mole fractions less than or equal to this threshold. |
Definition at line 442 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.
| k | species index |
Definition at line 471 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(), 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(), vcs_MultiPhaseEquil::reportCSV(), 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(), and ChemEquil::setInitialMoles().
| doublereal moleFraction | ( | const std::string & | name | ) | const |
Return the mole fraction of a single species.
| name | String name of the species |
Definition at line 477 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.
| threshold | Exclude species with mass fractions less than or equal to this threshold. |
Definition at line 454 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.
| k | species index |
Definition at line 492 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.
| name | String name of the species |
Definition at line 498 of file Phase.cpp.
References Phase::massFractions(), Cantera::npos, and Phase::speciesIndex().
| void getMoleFractions | ( | doublereal *const | x | ) | const |
Get the species mole fraction vector.
| x | On return, x contains the mole fractions. Must have a length greater than or equal to the number of species. |
Definition at line 466 of file Phase.cpp.
References Phase::m_mmw, Phase::m_ym, and Cantera::scale().
Referenced by MaskellSolidSolnPhase::calcDensity(), MolalityVPSSTP::calcMolalities(), MixtureFugacityTP::compositionChanged(), ChemEquil::estimateElementPotentials(), 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_MoleFracs_ExpT::getMixTransProp(), LatticeSolidPhase::getMoleFractions(), HighPressureGasTransport::getMultiDiffCoeffs(), DustyGasTransport::initialize(), HMWSoln::initThermo(), HMWSoln::printCoeffs(), HMWSoln::relative_molal_enthalpy(), ThermoPhase::reportCSV(), MolalityVPSSTP::setMolalitiesByName(), MultiPhase::setMoles(), MixtureFugacityTP::setState_TP(), HighPressureGasTransport::thermalConductivity(), ChemEquil::update(), MultiTransport::update_C(), MixTransport::update_C(), SimpleTransport::update_C(), LiquidTransport::update_C(), solveSP::updateMFKinSpecies(), DustyGasTransport::updateTransport_C(), MultiPhase::uploadMoleFractionsFromPhases(), and HighPressureGasTransport::viscosity().
|
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.
| x | Array of unnormalized mole fraction values (input). Must have a length greater than or equal to the number of species, m_kk. |
Reimplemented in LatticeSolidPhase, and SingleSpeciesTP.
Definition at line 251 of file Phase.cpp.
References Phase::compositionChanged(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, and Phase::m_ym.
Referenced by SingleSpeciesTP::addSpecies(), ChemEquil::calcEmoles(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), OutletRes1D::setMoleFractions(), LatticeSolidPhase::setMoleFractions(), Phase::setMoleFractionsByName(), ThermoPhase::setState_PX(), ThermoPhase::setState_RPX(), Phase::setState_RX(), Phase::setState_TNX(), ThermoPhase::setState_TPX(), Phase::setState_TRX(), and Phase::setState_TX().
|
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.
| x | Input vector of mole fractions. Length is m_kk. |
Definition at line 283 of file Phase.cpp.
References Phase::compositionChanged(), Cantera::dot(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, and Phase::m_ym.
| void getMassFractions | ( | doublereal *const | y | ) | const |
Get the species mass fractions.
| [out] | y | Array of mass fractions, length nSpecies() |
Definition at line 508 of file Phase.cpp.
References Phase::m_y.
Referenced by StFlow::_getInitialSoln(), ThermoPhase::getCsvReportData(), LTI_MassFracs::getMixTransProp(), FlowReactor::getState(), Reactor::getState(), StFlow::resetBadValues(), Phase::saveState(), OutletRes1D::setMoleFractions(), and LiquidTransport::update_C().
|
inline |
Return a const pointer to the mass fraction array.
Definition at line 478 of file Phase.h.
References Phase::m_y.
Referenced by Reactor::evalEqs(), MultiTransport::getMassFluxes(), MultiTransport::getSpeciesFluxes(), MixTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), and Phase::massFraction().
|
virtual |
Set the mass fractions to the specified values and normalize them.
| [in] | y | Array of unnormalized mass fraction values. Length must be greater than or equal to the number of species. The Phase object will normalize this vector before storing its contents. |
Reimplemented in LatticeSolidPhase, and SingleSpeciesTP.
Definition at line 311 of file Phase.cpp.
References Phase::compositionChanged(), Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_y, Phase::m_ym, and Cantera::scale().
Referenced by StFlow::resetBadValues(), Phase::setMassFractionsByName(), ThermoPhase::setState_PY(), ThermoPhase::setState_RPY(), Phase::setState_RY(), ThermoPhase::setState_TPY(), Phase::setState_TRY(), Phase::setState_TY(), and FlowReactor::updateState().
|
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.
| y | Input vector of mass fractions. Length is m_kk. |
Reimplemented in LatticeSolidPhase.
Definition at line 325 of file Phase.cpp.
References Phase::compositionChanged(), Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_y, and Phase::m_ym.
Referenced by Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), and Reactor::updateState().
| void getConcentrations | ( | doublereal *const | c | ) | const |
Get the species concentrations (kmol/m^3).
| [out] | c | The vector of species concentrations. Units are kmol/m^3. The length of the vector must be greater than or equal to the number of species within the phase. |
Definition at line 519 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(), 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.
| [in] | k | Index of the species within the phase. |
Definition at line 513 of file Phase.cpp.
References Phase::checkSpeciesIndex(), Phase::m_dens, Phase::m_rmolwts, and Phase::m_y.
Referenced by SurfPhase::entropy_mole().
|
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.
| [in] | conc | Array of concentrations in dimensional units. For bulk phases c[k] is the concentration of the kth species in kmol/m3. For surface phases, c[k] is the concentration in kmol/m2. The length of the vector is the number of species in the phase. |
Reimplemented in LatticeSolidPhase.
Definition at line 524 of file Phase.cpp.
References Phase::compositionChanged(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, and Phase::setDensity().
Referenced by ImplicitSurfChem::setConcSpecies(), and SurfPhase::setCoverages().
|
virtual |
Set the concentrations without ignoring negative concentrations.
Definition at line 544 of file Phase.cpp.
References Phase::compositionChanged(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, and Phase::setDensity().
Referenced by SurfPhase::setCoveragesNoNorm().
| 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 \(k\).
| [in] | m | Index of the element within the phase. If m is outside the valid range, an exception will be thrown. |
Definition at line 561 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 \(k\).
| [in] | m | Index of the element within the phase. If m is outside the valid range, an exception will be thrown. |
Definition at line 572 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 487 of file Phase.cpp.
References Phase::m_ym.
Referenced by IdealSolnGasVPSS::calcDensity(), RedlichKwongMFTP::calcDensity(), IdealSolidSolnPhase::calcDensity(), and IdealSolidSolnPhase::getActivityConcentrations().
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Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge.
| k | species index |
Definition at line 577 of file Phase.h.
References Phase::m_speciesCharge.
Referenced by RedlichKisterVPSSTP::addBinaryInteraction(), HMWSoln::applyphScale(), InterfaceKinetics::applyVoltageKfwdCorrection(), HMWSoln::calcMolalitiesCropped(), Phase::chargeDensity(), Cantera::checkElectrochemReaction(), SolidTransport::electricalConductivity(), ThermoPhase::getElectrochemPotentials(), Cantera::hasChargedSpecies(), IonGasTransport::init(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), PDSS_HKFT::initThermo(), HMWSoln::initThermo(), HMWSoln::printCoeffs(), MixedSolventElectrolyte::readXMLBinarySpecies(), PhaseCombo_Interaction::readXMLBinarySpecies(), HMWSoln::relative_molal_enthalpy(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dP(), HMWSoln::s_updateScaling_pHScaling_dT(), HMWSoln::s_updateScaling_pHScaling_dT2(), MolalityVPSSTP::setMolalitiesByName(), vcs_VolPhase::transferElementsFM(), and InterfaceKinetics::updateMu0().
| doublereal chargeDensity | ( | ) | const |
Charge density [C/m^3].
Definition at line 605 of file Phase.cpp.
References Phase::charge(), Phase::m_kk, and Phase::moleFraction().
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inline |
Returns the number of spatial dimensions (1, 2, or 3)
Definition at line 585 of file Phase.h.
References Phase::m_ndim.
Referenced by Kinetics::addPhase(), InterfaceKinetics::buildSurfaceArrhenius(), and InterfaceKinetics::init().
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Set the number of spatial dimensions (1, 2, or 3).
The number of spatial dimensions is used for vector involving directions.
| ndim | Input number of dimensions. |
Definition at line 592 of file Phase.h.
References Phase::m_ndim.
Referenced by EdgePhase::EdgePhase(), FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::importPhase(), and SurfPhase::SurfPhase().
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Temperature (K).
Definition at line 601 of file Phase.h.
References Phase::m_temp.
Referenced by StFlow::_getInitialSoln(), MixtureFugacityTP::_updateReferenceStateThermo(), VPStandardStateTP::_updateStandardStateThermo(), MaskellSolidSolnPhase::_updateThermo(), ConstDensityThermo::_updateThermo(), SingleSpeciesTP::_updateThermo(), SurfPhase::_updateThermo(), LatticeSolidPhase::_updateThermo(), IdealGasPhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), LatticePhase::_updateThermo(), MultiPhase::addPhase(), IonsFromNeutralVPSSTP::calcDensity(), HMWSoln::calcDensity(), MixtureFugacityTP::calculatePsat(), RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::cv_mole(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), MaskellSolidSolnPhase::getActivityCoefficients(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials_RT(), PureFluidPhase::getEnthalpy_RT_ref(), PureFluidPhase::getEntropy_R_ref(), PureFluidPhase::getGibbs_RT_ref(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), LTI_MoleFracs::getMixTransProp(), LTI_MassFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), RedlichKwongMFTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), LTPspecies_Poly::getSpeciesTransProp(), LTPspecies_ExpT::getSpeciesTransProp(), WaterSSTP::getStandardChemPotentials(), ThermoPhase::gibbs_mole(), MixtureFugacityTP::phaseState(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), RedlichKwongMFTP::pressureDerivatives(), ThermoPhase::RT(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), WaterSSTP::satPressure(), HMWSoln::satPressure(), Phase::saveState(), WaterSSTP::setDensity(), ChemEquil::setInitialMoles(), VPStandardStateTP::setPressure(), MixtureFugacityTP::setPressure(), vcs_VolPhase::setPtrThermoPhase(), SingleSpeciesTP::setState_HP(), SingleSpeciesTP::setState_SP(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), ImplicitSurfChem::solvePseudoSteadyStateProblem(), HighPressureGasTransport::thermalConductivity(), SolidTransport::thermalConductivity(), MetalSHEelectrons::thermalExpansionCoeff(), IdealGasPhase::thermalExpansionCoeff(), ChemEquil::update(), MultiTransport::update_T(), MixTransport::update_T(), SimpleTransport::update_T(), LiquidTransport::update_T(), RedlichKwongMFTP::updateAB(), VPStandardStateTP::updateStandardStateThermo(), MultiTransport::updateThermal_T(), IonFlow::updateTransport(), DustyGasTransport::updateTransport_T(), WaterSSTP::vaporFraction(), and HighPressureGasTransport::viscosity().
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inlinevirtual |
Density (kg/m^3).
Definition at line 607 of file Phase.h.
References Phase::m_dens.
Referenced by MixtureFugacityTP::calculatePsat(), WaterSSTP::dthermalExpansionCoeffdT(), ChemEquil::equilibrate(), FlowReactor::evalEqs(), MultiTransport::getMassFluxes(), UnityLewisTransport::getMixDiffCoeffs(), UnityLewisTransport::getMixDiffCoeffsMass(), ConstDensityThermo::getParameters(), StoichSubstance::getParameters(), MetalSHEelectrons::getParameters(), SingleSpeciesTP::getPartialMolarVolumes(), MultiTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), SingleSpeciesTP::getStandardVolumes(), Reactor::getState(), RedlichKwongMFTP::hresid(), Phase::molarDensity(), WaterSSTP::satPressure(), Phase::saveState(), MaskellSolidSolnPhase::setDensity(), IdealSolidSolnPhase::setDensity(), IdealMolalSoln::setDensity(), DebyeHuckel::setDensity(), HMWSoln::setDensity(), MixtureFugacityTP::setStateFromXML(), WaterSSTP::setTemperature(), MixtureFugacityTP::setTemperature(), RedlichKwongMFTP::sresid(), ConstDensityThermo::standardConcentration(), Reactor::syncState(), ChemEquil::update(), SimpleTransport::update_C(), LiquidTransport::update_C(), StFlow::updateThermo(), StFlow::updateTransport(), WaterSSTP::vaporFraction(), and MixtureFugacityTP::z().
| doublereal molarDensity | ( | ) | const |
Molar density (kmol/m^3).
Definition at line 590 of file Phase.cpp.
References Phase::density(), and Phase::meanMolecularWeight().
Referenced by solveSP::calc_t(), SolidTransport::electricalConductivity(), ConstDensityThermo::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), ConstDensityThermo::getChemPotentials(), StoichSubstance::getEnthalpy_RT(), StoichSubstance::getIntEnergy_RT(), StoichSubstance::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), LatticePhase::getParameters(), PureFluidPhase::getPartialMolarVolumes(), IdealGasPhase::getPartialMolarVolumes(), MixTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesFluxesExt(), IdealGasPhase::getStandardVolumes(), Phase::molarVolume(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), IdealMolalSoln::setMolarDensity(), DebyeHuckel::setMolarDensity(), and GasKinetics::update_rates_C().
| doublereal molarVolume | ( | ) | const |
Molar volume (m^3/kmol).
Definition at line 600 of file Phase.cpp.
References Phase::molarDensity().
Referenced by RedlichKwongMFTP::cp_mole(), RedlichKwongMFTP::cv_mole(), RedlichKwongMFTP::getActivityCoefficients(), RedlichKwongMFTP::getChemPotentials(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarVolumes(), ThermoPhase::intEnergy_mole(), RedlichKwongMFTP::pressureDerivatives(), and HighPressureGasTransport::thermalConductivity().
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Set the internally stored density (kg/m^3) of the phase.
Note the density of a phase is an independent variable.
| [in] | density_ | density (kg/m^3). |
Reimplemented in HMWSoln, DebyeHuckel, IdealMolalSoln, IdealSolidSolnPhase, WaterSSTP, MaskellSolidSolnPhase, and PureFluidPhase.
Definition at line 622 of file Phase.h.
References Phase::m_dens.
Referenced by MaskellSolidSolnPhase::calcDensity(), IdealSolnGasVPSS::calcDensity(), RedlichKwongMFTP::calcDensity(), IdealSolidSolnPhase::calcDensity(), IdealMolalSoln::calcDensity(), LatticeSolidPhase::calcDensity(), IonsFromNeutralVPSSTP::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), StoichSubstance::initThermoXML(), MetalSHEelectrons::initThermoXML(), Phase::restoreState(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), PureFluidPhase::setDensity(), WaterSSTP::setDensity(), ConstDensityThermo::setParameters(), StoichSubstance::setParameters(), MetalSHEelectrons::setParameters(), MetalPhase::setParametersFromXML(), ConstDensityThermo::setParametersFromXML(), StoichSubstance::setParametersFromXML(), MetalSHEelectrons::setParametersFromXML(), IdealGasPhase::setPressure(), IdealGasPhase::setState_RP(), Phase::setState_RX(), Phase::setState_RY(), SingleSpeciesTP::setState_SV(), Phase::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), SingleSpeciesTP::setState_UV(), and ThermoPhase::setStateFromXML().
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Set the internally stored molar density (kmol/m^3) of the phase.
| [in] | molarDensity | Input molar density (kmol/m^3). |
Reimplemented in HMWSoln, DebyeHuckel, IdealMolalSoln, IdealSolidSolnPhase, and MaskellSolidSolnPhase.
Definition at line 595 of file Phase.cpp.
References Phase::m_dens, and Phase::meanMolecularWeight().
Referenced by LatticePhase::calcDensity(), LatticePhase::setParameters(), and Phase::setState_TNX().
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Set the internally stored temperature of the phase (K).
| temp | Temperature in Kelvin |
Reimplemented in MixtureFugacityTP, WaterSSTP, VPStandardStateTP, RedlichKwongMFTP, and PureFluidPhase.
Definition at line 637 of file Phase.h.
References Phase::m_temp.
Referenced by ChemEquil::equilibrate(), ReactingSurf1D::eval(), Phase::restoreState(), StFlow::setGas(), StFlow::setGasAtMidpoint(), ThermoPhase::setState_conditional_TP(), IdealGasPhase::setState_RP(), SingleSpeciesTP::setState_SV(), Phase::setState_TNX(), VPStandardStateTP::setState_TP(), MixtureFugacityTP::setState_TP(), ThermoPhase::setState_TP(), Phase::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), Phase::setState_TX(), Phase::setState_TY(), SingleSpeciesTP::setState_UV(), SurfPhase::setStateFromXML(), ThermoPhase::setStateFromXML(), RedlichKwongMFTP::setTemperature(), WaterSSTP::setTemperature(), and ChemEquil::setToEquilState().
| doublereal mean_X | ( | const doublereal *const | Q | ) | const |
Evaluate the mole-fraction-weighted mean of an array Q.
\[ \sum_k X_k Q_k. \]
Q should contain pure-species molar property values.
| [in] | Q | Array of length m_kk that is to be averaged. |
Definition at line 614 of file Phase.cpp.
References Phase::m_mmw, and Phase::m_ym.
Referenced by IdealMolalSoln::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), ConstDensityThermo::cp_mole(), RedlichKwongMFTP::cp_mole(), IdealSolnGasVPSS::cp_mole(), IonsFromNeutralVPSSTP::cp_mole(), IdealSolidSolnPhase::cp_mole(), IdealMolalSoln::cp_mole(), SurfPhase::cp_mole(), LatticePhase::cp_mole(), IdealGasPhase::cp_mole(), DebyeHuckel::cp_mole(), HMWSoln::cp_mole(), RedlichKwongMFTP::cv_mole(), IonsFromNeutralVPSSTP::cv_mole(), ConstDensityThermo::enthalpy_mole(), MaskellSolidSolnPhase::enthalpy_mole(), RedlichKwongMFTP::enthalpy_mole(), IdealSolnGasVPSS::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), IonsFromNeutralVPSSTP::enthalpy_mole(), IdealMolalSoln::enthalpy_mole(), SurfPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), IdealGasPhase::enthalpy_mole(), DebyeHuckel::enthalpy_mole(), HMWSoln::enthalpy_mole(), ConstDensityThermo::entropy_mole(), RedlichKwongMFTP::entropy_mole(), IdealSolnGasVPSS::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), IonsFromNeutralVPSSTP::entropy_mole(), IdealMolalSoln::entropy_mole(), LatticePhase::entropy_mole(), IdealGasPhase::entropy_mole(), DebyeHuckel::entropy_mole(), HMWSoln::entropy_mole(), IonsFromNeutralVPSSTP::gibbs_mole(), IdealSolidSolnPhase::gibbs_mole(), IdealMolalSoln::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.
| [in] | Q | Array of length m_kk that is to be averaged. |
Definition at line 619 of file Phase.cpp.
References Phase::m_mmw, and Phase::m_ym.
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The mean molecular weight. Units: (kg/kmol)
Definition at line 661 of file Phase.h.
References Phase::m_mmw.
Referenced by MaskellSolidSolnPhase::calcDensity(), IdealSolnGasVPSS::calcDensity(), IdealMolalSoln::calcDensity(), LatticePhase::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), MixtureFugacityTP::calculatePsat(), ThermoPhase::cp_mass(), RedlichKwongMFTP::critDensity(), ThermoPhase::cv_mass(), RedlichKwongMFTP::densityCalc(), MixtureFugacityTP::densityCalc(), ThermoPhase::enthalpy_mass(), ThermoPhase::entropy_mass(), IdealSolidSolnPhase::getActivityConcentrations(), IonGasTransport::getMixDiffCoeffs(), MultiTransport::getMultiDiffCoeffs(), HighPressureGasTransport::getMultiDiffCoeffs(), ThermoPhase::gibbs_mass(), RedlichKwongMFTP::hresid(), ThermoPhase::intEnergy_mass(), Phase::molarDensity(), Phase::setMolarDensity(), IdealGasPhase::setPressure(), IdealGasPhase::setState_RP(), RedlichKwongMFTP::sresid(), SimpleTransport::update_C(), LiquidTransport::update_C(), StFlow::updateThermo(), StFlow::updateTransport(), HighPressureGasTransport::viscosity(), and MixtureFugacityTP::z().
| doublereal sum_xlogx | ( | ) | const |
Evaluate \( \sum_k X_k \log X_k \).
Definition at line 624 of file Phase.cpp.
References Phase::m_mmw, Phase::m_ym, and Cantera::sum_xlogx().
Referenced by ConstDensityThermo::entropy_mole(), RedlichKwongMFTP::entropy_mole(), IdealSolnGasVPSS::entropy_mole(), IdealSolidSolnPhase::entropy_mole(), LatticePhase::entropy_mole(), IdealGasPhase::entropy_mole(), and IdealSolidSolnPhase::gibbs_mole().
| size_t addElement | ( | const std::string & | symbol, |
| doublereal | weight = -12345.0, |
||
| int | atomicNumber = 0, |
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| doublereal | entropy298 = ENTROPY298_UNKNOWN, |
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| int | elem_type = CT_ELEM_TYPE_ABSPOS |
||
| ) |
Add an element.
| symbol | Atomic symbol std::string. |
| weight | Atomic mass in amu. |
| atomicNumber | Atomic number of the element (unitless) |
| entropy298 | Entropy of the element at 298 K and 1 bar in its most stable form. The default is the value ENTROPY298_UNKNOWN, which is interpreted as an unknown, and if used will cause Cantera to throw an error. |
| elem_type | Specifies the type of the element constraint equation. This defaults to CT_ELEM_TYPE_ABSPOS, i.e., an element. |
Definition at line 629 of file Phase.cpp.
References XML_Node::child(), CT_ELEM_TYPE_ELECTRONCHARGE, ENTROPY298_UNKNOWN, XML_Node::findByAttr(), Cantera::fpValueCheck(), Cantera::get_XML_File(), Cantera::getElementWeight(), XML_Node::hasChild(), Phase::m_atomicNumbers, Phase::m_atomicWeights, Phase::m_elem_type, Phase::m_elementNames, Phase::m_entropy298, Phase::m_kk, Phase::m_mm, and Phase::m_speciesComp.
Referenced by Phase::addSpecies(), FixedChemPotSSTP::FixedChemPotSSTP(), LatticeSolidPhase::initThermo(), and Cantera::installElements().
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Returns true if the species was successfully added, or false if the species was ignored.
Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns true (indicating that the species has been added), adjust their array sizes accordingly.
Reimplemented in ThermoPhase, DebyeHuckel, LatticePhase, IdealGasPhase, IdealSolidSolnPhase, MolalityVPSSTP, LatticeSolidPhase, IdealMolalSoln, MixtureFugacityTP, SurfPhase, IonsFromNeutralVPSSTP, VPStandardStateTP, SingleSpeciesTP, GibbsExcessVPSSTP, RedlichKwongMFTP, IdealSolnGasVPSS, and ConstDensityThermo.
Definition at line 697 of file Phase.cpp.
References Phase::addElement(), Phase::atomicWeights(), CT_ELEM_TYPE_ELECTRONCHARGE, Phase::elementIndex(), Phase::invalidateCache(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_name, Phase::m_rmolwts, Phase::m_speciesCharge, Phase::m_speciesComp, Phase::m_speciesIndices, Phase::m_speciesNames, Phase::m_undefinedElementBehavior, Phase::m_y, Phase::m_ym, Phase::nElements(), Cantera::npos, Cantera::Tiny, and Cantera::toLowerCopy().
Referenced by VPStandardStateTP::addSpecies(), and ThermoPhase::addSpecies().
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Modify the thermodynamic data associated with a species.
The species name, elemental composition, and type of thermo parameterization must be unchanged. If there are Kinetics objects that depend on this phase, Kinetics::invalidateCache() should be called on those objects after calling this function.
Reimplemented in ThermoPhase.
Definition at line 786 of file Phase.cpp.
References Phase::invalidateCache(), Phase::speciesName(), and Cantera::toLowerCopy().
Referenced by ThermoPhase::modifySpecies().
| shared_ptr< Species > species | ( | const std::string & | name | ) | const |
Return the Species object for the named species.
Changes to this object do not affect the ThermoPhase object until the modifySpecies function is called.
Definition at line 803 of file Phase.cpp.
References Phase::name(), and Cantera::toLowerCopy().
Referenced by VPStandardStateTP::installPDSS(), RedlichKwongMFTP::setSpeciesCoeffs(), and Phase::species().
| shared_ptr< Species > species | ( | size_t | k | ) | const |
Return the Species object for species whose index is k.
Changes to this object do not affect the ThermoPhase object until the modifySpecies function is called.
Definition at line 808 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 813 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.
This is the default behavior.
Definition at line 817 of file Phase.cpp.
References Phase::m_undefinedElementBehavior.
| void throwUndefinedElements | ( | ) |
Set the behavior when adding a species containing undefined elements to throw an exception.
Definition at line 821 of file Phase.cpp.
References Phase::m_undefinedElementBehavior.
Referenced by Cantera::importPhase().
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virtual |
Returns a bool indicating whether the object is ready for use.
Reimplemented in Interface, IdealGasMix, Edge, PureFluid, IncompressibleSolid, and Metal.
Definition at line 825 of file Phase.cpp.
References Phase::m_kk.
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Return the State Mole Fraction Number.
Definition at line 751 of file Phase.h.
References Phase::m_stateNum.
Referenced by HMWSoln::calcDensity(), MaskellSolidSolnPhase::getActivityCoefficients(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), HMWSoln::s_update_dlnMolalityActCoeff_dT(), SimpleTransport::update_C(), and LiquidTransport::update_C().
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Invalidate any cached values which are normally updated only when a change in state is detected.
Reimplemented in ThermoPhase, MixtureFugacityTP, and VPStandardStateTP.
Definition at line 830 of file Phase.cpp.
References ValueCache::clear(), and Phase::m_cache.
Referenced by Phase::addSpecies(), ThermoPhase::invalidateCache(), and Phase::modifySpecies().
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Set the molecular weight of a single species to a given value.
Used by phases where the equation of state is defined for a specific value of the molecular weight which may not exactly correspond to the value computed from the chemical formula.
| k | id of the species |
| mw | Molecular Weight (kg kmol-1) |
Definition at line 774 of file Phase.h.
References Phase::m_molwts, and Phase::m_rmolwts.
Referenced by WaterSSTP::initThermo().
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Apply changes to the state which are needed after the composition changes.
This function is called after any call to setMassFractions(), setMoleFractions(), or similar. For phases which need to execute a callback after any change to the composition, it should be done by overriding this function rather than overriding all of the composition- setting functions. Derived class implementations of compositionChanged() should call the parent class method as well.
Reimplemented in LatticePhase, IdealSolidSolnPhase, IonsFromNeutralVPSSTP, MixtureFugacityTP, GibbsExcessVPSSTP, and RedlichKwongMFTP.
Definition at line 834 of file Phase.cpp.
References Phase::m_stateNum.
Referenced by MixtureFugacityTP::compositionChanged(), IdealSolidSolnPhase::compositionChanged(), LatticePhase::compositionChanged(), Phase::restoreState(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), and Phase::setMoleFractions_NoNorm().
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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 765 of file Phase.h.
Referenced by MaskellSolidSolnPhase::_updateThermo(), IdealGasPhase::_updateThermo(), HMWSoln::calcDensity(), MaskellSolidSolnPhase::getActivityCoefficients(), Phase::invalidateCache(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_dlnMolalityActCoeff_dP(), and HMWSoln::s_update_dlnMolalityActCoeff_dT().
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Number of species in the phase.
Definition at line 788 of file Phase.h.
Referenced by DebyeHuckel::_lnactivityWaterHelgesonFixedForm(), MixtureFugacityTP::_updateReferenceStateThermo(), VPStandardStateTP::_updateStandardStateThermo(), MaskellSolidSolnPhase::_updateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), IdealGasPhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), LatticePhase::_updateThermo(), Phase::addElement(), RedlichKwongMFTP::addSpecies(), SingleSpeciesTP::addSpecies(), IonsFromNeutralVPSSTP::addSpecies(), SurfPhase::addSpecies(), MixtureFugacityTP::addSpecies(), MolalityVPSSTP::addSpecies(), IdealSolidSolnPhase::addSpecies(), IdealGasPhase::addSpecies(), LatticePhase::addSpecies(), Phase::addSpecies(), ThermoPhase::addSpecies(), HMWSoln::applyphScale(), MaskellSolidSolnPhase::calcDensity(), IonsFromNeutralVPSSTP::calcIonMoleFractions(), MolalityVPSSTP::calcMolalities(), HMWSoln::calcMolalitiesCropped(), IonsFromNeutralVPSSTP::calcNeutralMoleculeMoleFractions(), RedlichKwongMFTP::calculateAB(), Phase::chargeDensity(), Phase::checkSpeciesArraySize(), Phase::checkSpeciesIndex(), HMWSoln::counterIJ_setup(), MixedSolventElectrolyte::cp_mole(), RedlichKisterVPSSTP::cp_mole(), PhaseCombo_Interaction::cp_mole(), RedlichKwongMFTP::critCompressibility(), RedlichKwongMFTP::critDensity(), RedlichKwongMFTP::critPressure(), RedlichKwongMFTP::critTemperature(), RedlichKwongMFTP::critVolume(), Phase::elementalMassFraction(), Phase::elementalMoleFraction(), MixedSolventElectrolyte::enthalpy_mole(), RedlichKisterVPSSTP::enthalpy_mole(), PhaseCombo_Interaction::enthalpy_mole(), SurfPhase::entropy_mole(), MixedSolventElectrolyte::entropy_mole(), RedlichKisterVPSSTP::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(), IdealSolidSolnPhase::getActivityCoefficients(), PhaseCombo_Interaction::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(), RedlichKwongMFTP::getChemPotentials(), SurfPhase::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), LatticePhase::getChemPotentials(), IdealGasPhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), VPStandardStateTP::getChemPotentials_RT(), MaskellSolidSolnPhase::getChemPotentials_RT(), MixtureFugacityTP::getChemPotentials_RT(), RedlichKwongMFTP::getChemPotentials_RT(), IdealSolidSolnPhase::getChemPotentials_RT(), SurfPhase::getCoverages(), IdealSolidSolnPhase::getCp_R_ref(), MixedSolventElectrolyte::getd2lnActCoeffdT2(), MargulesVPSSTP::getd2lnActCoeffdT2(), RedlichKisterVPSSTP::getd2lnActCoeffdT2(), PhaseCombo_Interaction::getd2lnActCoeffdT2(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN(), MixedSolventElectrolyte::getdlnActCoeffdlnN(), RedlichKisterVPSSTP::getdlnActCoeffdlnN(), MargulesVPSSTP::getdlnActCoeffdlnN(), PhaseCombo_Interaction::getdlnActCoeffdlnN(), ThermoPhase::getdlnActCoeffdlnN(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnN_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnN_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnN_diag(), MargulesVPSSTP::getdlnActCoeffdlnN_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnN_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffdlnX_diag(), MixedSolventElectrolyte::getdlnActCoeffdlnX_diag(), RedlichKisterVPSSTP::getdlnActCoeffdlnX_diag(), MargulesVPSSTP::getdlnActCoeffdlnX_diag(), PhaseCombo_Interaction::getdlnActCoeffdlnX_diag(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), RedlichKisterVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffdT(), MargulesVPSSTP::getdlnActCoeffdT(), RedlichKisterVPSSTP::getdlnActCoeffdT(), PhaseCombo_Interaction::getdlnActCoeffdT(), 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(), VPStandardStateTP::getGibbs_ref(), LatticeSolidPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_ref(), LatticePhase::getGibbs_ref(), MixtureFugacityTP::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), LatticePhase::getGibbs_RT(), IdealSolidSolnPhase::getGibbs_RT_ref(), LatticePhase::getGibbs_RT_ref(), VPStandardStateTP::getIntEnergy_RT(), MixtureFugacityTP::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), IdealGasPhase::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), IdealGasPhase::getIntEnergy_RT_ref(), MolarityIonicVPSSTP::getLnActivityCoefficients(), MargulesVPSSTP::getLnActivityCoefficients(), RedlichKisterVPSSTP::getLnActivityCoefficients(), ThermoPhase::getLnActivityCoefficients(), Phase::getMassFractionsByName(), MolalityVPSSTP::getMolalities(), IdealMolalSoln::getMolalityActivityCoefficients(), DebyeHuckel::getMolalityActivityCoefficients(), Phase::getMoleFractionsByName(), IonsFromNeutralVPSSTP::getNeutralMoleculeMoleGrads(), IdealSolnGasVPSS::getPartialMolarCp(), RedlichKwongMFTP::getPartialMolarCp(), SurfPhase::getPartialMolarCp(), IdealMolalSoln::getPartialMolarCp(), IdealSolidSolnPhase::getPartialMolarCp(), LatticePhase::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), SurfPhase::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), IdealMolalSoln::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), SurfPhase::getPartialMolarEntropies(), IdealMolalSoln::getPartialMolarEntropies(), IdealSolidSolnPhase::getPartialMolarEntropies(), LatticePhase::getPartialMolarEntropies(), IdealGasPhase::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), IdealGasPhase::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarVolumes(), MolarityIonicVPSSTP::getPartialMolarVolumes(), RedlichKisterVPSSTP::getPartialMolarVolumes(), IdealGasPhase::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), VPStandardStateTP::getPureGibbs(), 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(), MolarityIonicVPSSTP::initLengths(), MixedSolventElectrolyte::initLengths(), RedlichKisterVPSSTP::initLengths(), MargulesVPSSTP::initLengths(), PhaseCombo_Interaction::initLengths(), HMWSoln::initLengths(), MolarityIonicVPSSTP::initThermo(), VPStandardStateTP::initThermo(), IonsFromNeutralVPSSTP::initThermo(), StoichSubstance::initThermo(), ThermoPhase::initThermo(), HMWSoln::initThermo(), MaskellSolidSolnPhase::initThermoXML(), Phase::nSpecies(), MolalityVPSSTP::osmoticCoefficient(), HMWSoln::printCoeffs(), Phase::ready(), HMWSoln::relative_enthalpy(), HMWSoln::relative_molal_enthalpy(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), HMWSoln::s_update_d2lnMolalityActCoeff_dT2(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN_diag(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), 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(), DebyeHuckel::s_update_lnMolalityActCoeff(), IdealMolalSoln::s_updateIMS_lnMolalityActCoeff(), HMWSoln::s_updateIMS_lnMolalityActCoeff(), 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(), RedlichKwongMFTP::setBinaryCoeffs(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), SurfPhase::setCoverages(), SurfPhase::setCoveragesByName(), SurfPhase::setCoveragesNoNorm(), DebyeHuckel::setDefaultIonicRadius(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalities(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractions(), Phase::setMoleFractions_NoNorm(), Phase::setMoleFractionsByName(), RedlichKwongMFTP::setSpeciesCoeffs(), IdealSolnGasVPSS::setToEquilState(), RedlichKwongMFTP::setToEquilState(), IdealSolidSolnPhase::setToEquilState(), IdealGasPhase::setToEquilState(), ThermoPhase::speciesData(), IdealSolidSolnPhase::standardConcentration(), and RedlichKwongMFTP::updateAB().
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Dimensionality of the phase.
Volumetric phases have dimensionality 3 and surface phases have dimensionality 2.
Definition at line 792 of file Phase.h.
Referenced by Phase::nDim(), and Phase::setNDim().
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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 797 of file Phase.h.
Referenced by Phase::addElement(), Phase::addSpecies(), Phase::getAtoms(), LatticeSolidPhase::initThermo(), and Phase::nAtoms().
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Vector of species charges. length m_kk.
Definition at line 799 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::charge(), IonsFromNeutralVPSSTP::getDissociationCoeffs(), MolarityIonicVPSSTP::initThermo(), and DebyeHuckel::s_update_lnMolalityActCoeff().
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Flag determining behavior when adding species with an undefined element.
Definition at line 804 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::addUndefinedElements(), Phase::ignoreUndefinedElements(), and Phase::throwUndefinedElements().
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XML node containing the XML info for this phase.
Definition at line 807 of file Phase.h.
Referenced by Phase::setXMLdata(), and Phase::xml().
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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 811 of file Phase.h.
Referenced by Phase::id(), Phase::setID(), and Phase::speciesIndex().
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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 816 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::name(), Phase::setName(), Phase::speciesIndex(), and Phase::speciesSPName().
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Temperature (K). This is an independent variable.
Definition at line 818 of file Phase.h.
Referenced by Phase::setTemperature(), and Phase::temperature().
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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 823 of file Phase.h.
Referenced by Phase::concentration(), Phase::density(), Phase::getConcentrations(), Phase::setDensity(), and Phase::setMolarDensity().
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mean molecular weight of the mixture (kg kmol-1)
Definition at line 825 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::getMoleFractions(), Phase::mean_X(), Phase::meanMolecularWeight(), Phase::moleFraction(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), Phase::setMoleFractions_NoNorm(), and Phase::sum_xlogx().
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m_ym[k] = mole fraction of species k divided by the mean molecular weight of mixture.
Definition at line 829 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::getConcentrations(), Phase::getMoleFractions(), Phase::mean_X(), Phase::moleFractdivMMW(), Phase::moleFraction(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), Phase::setMoleFractions_NoNorm(), and Phase::sum_xlogx().
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Mass fractions of the species.
Note, this vector Length is m_kk
Definition at line 836 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::concentration(), Phase::getMassFractions(), Phase::massFraction(), Phase::massFractions(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), Phase::setMoleFractions(), and Phase::setMoleFractions_NoNorm().
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species molecular weights (kg kmol-1)
Definition at line 838 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::molecularWeight(), Phase::molecularWeights(), Phase::setConcentrations(), Phase::setConcentrationsNoNorm(), Phase::setMolecularWeight(), Phase::setMoleFractions(), and Phase::setMoleFractions_NoNorm().
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inverse of species molecular weights (kmol kg-1)
Definition at line 840 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::concentration(), Phase::setMassFractions(), Phase::setMassFractions_NoNorm(), and Phase::setMolecularWeight().
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State Change variable.
Whenever the mole fraction vector changes, this int is incremented.
Definition at line 844 of file Phase.h.
Referenced by Phase::compositionChanged(), and Phase::stateMFNumber().
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Vector of the species names.
Definition at line 847 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::species(), Phase::speciesName(), and Phase::speciesNames().
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Map of species names to indices.
Definition at line 850 of file Phase.h.
Referenced by Phase::addSpecies(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), and Phase::speciesIndex().
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Number of elements.
Definition at line 852 of file Phase.h.
Referenced by Phase::addElement(), Phase::checkElementArraySize(), Phase::checkElementIndex(), Phase::elementIndex(), Phase::getAtoms(), Phase::nAtoms(), and Phase::nElements().
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element atomic weights (kg kmol-1)
Definition at line 853 of file Phase.h.
Referenced by Phase::addElement(), Phase::atomicWeight(), and Phase::atomicWeights().
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element atomic numbers
Definition at line 854 of file Phase.h.
Referenced by Phase::addElement(), and Phase::atomicNumber().
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element names
Definition at line 855 of file Phase.h.
Referenced by Phase::addElement(), Phase::elementIndex(), Phase::elementName(), and Phase::elementNames().
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Vector of element types.
Definition at line 856 of file Phase.h.
Referenced by Phase::addElement(), Phase::changeElementType(), and Phase::elementType().
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Entropy at 298.15 K and 1 bar of stable state pure elements (J kmol-1)
Definition at line 859 of file Phase.h.
Referenced by Phase::addElement(), and Phase::entropyElement298().
1.8.14