This class is a convenience class for use in C++ programs that hard-wires the GRI 3.0 reaction mechanism. More...

#include <GRI30.h>

Inheritance diagram for GRI30:

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Collaboration diagram for GRI30:

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Public Member Functions

bool operator! ()

bool ready () const

Returns true if the kinetics manager has been properly initialized and finalized.

ThermoPhase * duplMyselfAsThermoPhase () const

Duplicator from the ThermoPhase parent class.

virtual int eosType () const

Equation of state flag.

virtual void initThermo ()

Initialize the ThermoPhase object after all species have been set up.

doublereal _RT () const

Return the Gas Constant multiplied by the current temperature.

XML_Node & xml ()

Returns a reference to the XML_Node stored for the phase.

void saveState (vector_fp &state) const

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

void saveState (size_t lenstate, doublereal *state) const

Write to array 'state' the current internal state.

void restoreState (const vector_fp &state)

Restore a state saved on a previous call to saveState.

void restoreState (size_t lenstate, const doublereal *state)

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

doublereal molecularWeight (size_t k) const

Molecular weight of species k.

doublereal molarMass (size_t k) const

Return the Molar mass of species k Alternate name for molecular weight.

void getMolecularWeights (vector_fp &weights) const

Copy the vector of molecular weights into vector weights.

void getMolecularWeights (int iwt, doublereal *weights) const

Copy the vector of molecular weights into array weights.

void getMolecularWeights (doublereal *weights) const

Copy the vector of molecular weights into array weights.

const vector_fp & molecularWeights () const

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

doublereal size (size_t k) const

This routine returns the size of species k.

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.

doublereal chargeDensity () const

Charge density [C/m^3].

size_t nDim () const

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

void setNDim (size_t ndim)

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

virtual void freezeSpecies ()

Call when finished adding species.

bool speciesFrozen ()

True if freezeSpecies has been called.

int stateMFNumber () const

Return the State Mole Fraction Number.

void stateMFChangeCalc (bool forceChange=false)

Every time the mole fractions have changed, this routine will increment the stateMFNumber.

virtual int ID () const

virtual int type () const

Identifies the kinetics manager type.

virtual void getNetProductionRates (doublereal *net)

Return the species net production rates.

void incrementRxnCount ()

Increment the number of reactions in the mechanism by one.

void selectPhase (const doublereal *data, const thermo_t *phase, doublereal *phase_data)

Extract from array data the portion pertaining to phase phase.

Molar Thermodynamic Properties of the Solution ------------------------------

virtual doublereal enthalpy_mole () const

Return the Molar enthalpy. Units: J/kmol.

virtual doublereal intEnergy_mole () const

Molar internal energy.

virtual doublereal entropy_mole () const

Molar entropy.

virtual doublereal gibbs_mole () const

Molar Gibbs free Energy for an ideal gas.

virtual doublereal cp_mole () const

Molar heat capacity at constant pressure.

virtual doublereal cv_mole () const

Molar heat capacity at constant volume.

Mechanical Equation of State ------------------------------------------------

virtual doublereal pressure () const

Pressure.

virtual void setPressure (doublereal p)

Set the pressure at constant temperature and composition.

virtual doublereal isothermalCompressibility () const

Returns the isothermal compressibility. Units: 1/Pa.

virtual doublereal thermalExpansionCoeff () const

Return the volumetric thermal expansion coefficient. Units: 1/K.

Chemical Potentials and Activities ------------------------------------------

The activity \(a_k\) of a species in solution is related to the chemical potential by

\[ \mu_k(T,P,X_k) = \mu_k^0(T,P) + \hat R T \log a_k. \]

The quantity \(\mu_k^0(T,P)\) is the standard state chemical potential at unit activity.

It may depend on the pressure and the temperature. However, it may not depend on the mole fractions of the species in the solution.

The activities are related to the generalized concentrations, \(\tilde C_k\), and standard concentrations, \(C^0_k\), by the following formula:

\[ a_k = \frac{\tilde C_k}{C^0_k} \]

The generalized concentrations are used in the kinetics classes to describe the rates of progress of reactions involving the species. Their formulation depends upon the specification of the rate constants for reaction, especially the units used in specifying the rate constants. The bridge between the thermodynamic equilibrium expressions that use a_k and the kinetics expressions which use the generalized concentrations is provided by the multiplicative factor of the standard concentrations.

virtual void getActivityConcentrations (doublereal *c) const

This method returns the array of generalized concentrations.

virtual doublereal standardConcentration (size_t k=0) const

Returns the standard concentration \( C^0_k \), which is used to normalize the generalized concentration.

virtual doublereal logStandardConc (size_t k=0) const

Returns the natural logarithm of the standard concentration of the kth species.

virtual void getActivityCoefficients (doublereal *ac) const

Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration.

Partial Molar Properties of the Solution ----------------------------------

virtual void getChemPotentials (doublereal *mu) const

Get the species chemical potentials. Units: J/kmol.

virtual void getPartialMolarEnthalpies (doublereal *hbar) const

Get the species partial molar enthalpies. Units: J/kmol.

virtual void getPartialMolarEntropies (doublereal *sbar) const

Get the species partial molar entropies. Units: J/kmol/K.

virtual void getPartialMolarIntEnergies (doublereal *ubar) const

Get the species partial molar enthalpies. Units: J/kmol.

virtual void getPartialMolarCp (doublereal *cpbar) const

Get the partial molar heat capacities Units: J/kmol/K.

virtual void getPartialMolarVolumes (doublereal *vbar) const

Get the species partial molar volumes. Units: m^3/kmol.

Properties of the Standard State of the Species in the Solution ----------

virtual void getStandardChemPotentials (doublereal *mu) const

Get the array of chemical potentials at unit activity for the species standard states at the current T and P of the solution.

virtual void getEnthalpy_RT (doublereal *hrt) const

Get the nondimensional Enthalpy functions for the species standard states at their standard states at the current T and P of the solution.

virtual void getEntropy_R (doublereal *sr) const

Get the array of nondimensional Entropy functions for the species standard states at the current T and P of the solution.

virtual void getGibbs_RT (doublereal *grt) const

Get the nondimensional Gibbs functions for the species standard states at the current T and P of the solution.

virtual void getPureGibbs (doublereal *gpure) const

Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

virtual void getIntEnergy_RT (doublereal *urt) const

Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

virtual void getCp_R (doublereal *cpr) const

Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.

virtual void getStandardVolumes (doublereal *vol) const

Get the molar volumes of the species standard states at the current T and P of the solution.

Thermodynamic Values for the Species Reference States ---------------------

virtual void getEnthalpy_RT_ref (doublereal *hrt) const

Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

virtual void getGibbs_RT_ref (doublereal *grt) const

Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species.

virtual void getGibbs_ref (doublereal *g) const

Returns the vector of the gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species.

virtual void getEntropy_R_ref (doublereal *er) const

Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

virtual void getIntEnergy_RT_ref (doublereal *urt) const

Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species.

virtual void getCp_R_ref (doublereal *cprt) const

Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.

virtual void getStandardVolumes_ref (doublereal *vol) const

Get the molar volumes of the species standard states at the current T and P_ref of the solution.

NonVirtual Internal methods to Return References to Reference State Thermo

const vector_fp & enthalpy_RT_ref () const

Returns a reference to the dimensionless reference state enthalpy vector.

const vector_fp & gibbs_RT_ref () const

Returns a reference to the dimensionless reference state Gibbs free energy vector.

const vector_fp & expGibbs_RT_ref () const

Returns a reference to the exponent of the dimensionless reference state Gibbs Free energy vector.

const vector_fp & entropy_R_ref () const

Returns a reference to the dimensionless reference state Entropy vector.

const vector_fp & cp_R_ref () const

Returns a reference to the dimensionless reference state Heat Capacity vector.

Chemical Equilibrium

This method is used by the ChemEquil equilibrium solver.

Set mixture to an equilibrium state consistent with specified element potentials and temperature. It sets the state such that the chemical potentials satisfy

\[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} \left(\frac{\lambda_m} {\hat R T}\right) \]

where \( \lambda_m \) is the element potential of element m. The temperature is unchanged. Any phase (ideal or not) that implements this method can be equilibrated by ChemEquil.

Parameters

lambda_RT

vector of non-dimensional element potentials

\[ \lambda_m/RT \]

.

virtual void setToEquilState (const doublereal *lambda_RT)

This method is used by the ChemEquil equilibrium solver.

Information Methods

virtual doublereal refPressure () const

Returns the reference pressure in Pa.

virtual doublereal minTemp (size_t k=npos) const

Minimum temperature for which the thermodynamic data for the species or phase are valid.

doublereal Hf298SS (const int k) const

Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)

virtual void modifyOneHf298SS (const int k, const doublereal Hf298New)

Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)

virtual doublereal maxTemp (size_t k=npos) const

Maximum temperature for which the thermodynamic data for the species are valid.

bool chargeNeutralityNecessary () const

Returns the chargeNeutralityNecessity boolean.

Mechanical Properties

virtual void updateDensity ()

Electric Potential

The phase may be at some non-zero electrical potential.

These methods set or get the value of the electric potential.

void setElectricPotential (doublereal v)

Set the electric potential of this phase (V).

doublereal electricPotential () const

Returns the electric potential of this phase (V).

Activities, Standard States, and Activity Concentrations

The activity \(a_k\) of a species in solution is related to the chemical potential by

\[ \mu_k = \mu_k^0(T,P) + \hat R T \log a_k. \]

The quantity \(\mu_k^0(T,P)\) is the standard chemical potential at unit activity, which depends on temperature and pressure, but not on composition.

The activity is dimensionless.

virtual int activityConvention () const

This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.

virtual int standardStateConvention () const

This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

virtual void getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const

Returns the units of the standard and generalized concentrations.

virtual void getActivities (doublereal *a) const

Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

virtual void getLnActivityCoefficients (doublereal *lnac) const

Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.

Partial Molar Properties of the Solution

virtual void getChemPotentials_RT (doublereal *mu) const

Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.

void getElectrochemPotentials (doublereal *mu) const

Get the species electrochemical potentials.

virtual void getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const

Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture.

virtual void getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const

Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture.

Properties of the Standard State of the Species in the Solution

virtual void getdStandardVolumes_dT (doublereal *d_vol_dT) const

Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution.

virtual void getdStandardVolumes_dP (doublereal *d_vol_dP) const

Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution.

Thermodynamic Values for the Species Reference States

virtual void setReferenceComposition (const doublereal *const x)

Sets the reference composition.

virtual void getReferenceComposition (doublereal *const x) const

Gets the reference composition.

Specific Properties

doublereal enthalpy_mass () const

Specific enthalpy.

doublereal intEnergy_mass () const

Specific internal energy.

doublereal entropy_mass () const

Specific entropy.

doublereal gibbs_mass () const

Specific Gibbs function.

doublereal cp_mass () const

Specific heat at constant pressure.

doublereal cv_mass () const

Specific heat at constant volume.

Setting the State

These methods set all or part of the thermodynamic state.

virtual void setState_TPX (doublereal t, doublereal p, const doublereal *x)

Set the temperature (K), pressure (Pa), and mole fractions.

void setState_TPX (doublereal t, doublereal p, compositionMap &x)

Set the temperature (K), pressure (Pa), and mole fractions.

void setState_TPX (doublereal t, doublereal p, const std::string &x)

Set the temperature (K), pressure (Pa), and mole fractions.

void setState_TPY (doublereal t, doublereal p, const doublereal *y)

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

void setState_TPY (doublereal t, doublereal p, compositionMap &y)

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

void setState_TPY (doublereal t, doublereal p, const std::string &y)

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

void setState_TP (doublereal t, doublereal p)

Set the temperature (K) and pressure (Pa)

void setState_PX (doublereal p, doublereal *x)

Set the pressure (Pa) and mole fractions.

void setState_PY (doublereal p, doublereal *y)

Set the internally stored pressure (Pa) and mass fractions.

virtual void setState_HP (doublereal h, doublereal p, doublereal tol=1.e-4)

Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

virtual void setState_UV (doublereal u, doublereal v, doublereal tol=1.e-4)

Set the specific internal energy (J/kg) and specific volume (m^3/kg).

virtual void setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4)

Set the specific entropy (J/kg/K) and pressure (Pa).

virtual void setState_SV (doublereal s, doublereal v, doublereal tol=1.e-4)

Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

Chemical Equilibrium

Chemical equilibrium.

void setElementPotentials (const vector_fp &lambda)

Stores the element potentials in the ThermoPhase object.

bool getElementPotentials (doublereal *lambda) const

Returns the element potentials stored in the ThermoPhase object.

Critical State Properties.

These methods are only implemented by some subclasses, and may be moved out of ThermoPhase at a later date.

virtual doublereal critTemperature () const

Critical temperature (K).

virtual doublereal critPressure () const

Critical pressure (Pa).

virtual doublereal critDensity () const

Critical density (kg/m3).

Saturation Properties.

These methods are only implemented by subclasses that implement full liquid-vapor equations of state.

They may be moved out of ThermoPhase at a later date.

virtual doublereal satTemperature (doublereal p) const

Return the saturation temperature given the pressure.

virtual doublereal satPressure (doublereal t) const

Return the saturation pressure given the temperature.

virtual doublereal vaporFraction () const

Return the fraction of vapor at the current conditions.

virtual void setState_Tsat (doublereal t, doublereal x)

Set the state to a saturated system at a particular temperature.

virtual void setState_Psat (doublereal p, doublereal x)

Set the state to a saturated system at a particular pressure.

Initialization Methods - For Internal Use (ThermoPhase)

void saveSpeciesData (const size_t k, const XML_Node *const data)

Store a reference pointer to the XML tree containing the species data for this phase.

const std::vector< const
XML_Node * > & speciesData () const

Return a pointer to the vector of XML nodes containing the species data for this phase.

void setSpeciesThermo (SpeciesThermo *spthermo)

Install a species thermodynamic property manager.

virtual SpeciesThermo & speciesThermo (int k=-1)

Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.

virtual void initThermoFile (std::string inputFile, std::string id)

virtual void initThermoXML (XML_Node &phaseNode, std::string id)

Import and initialize a ThermoPhase object using an XML tree.

virtual void installSlavePhases (Cantera::XML_Node *phaseNode)

Add in species from Slave phases.

virtual void setParameters (int n, doublereal *const c)

Set the equation of state parameters.

virtual void getParameters (int &n, doublereal *const c) const

Get the equation of state parameters in a vector.

virtual void setParametersFromXML (const XML_Node &eosdata)

Set equation of state parameter values from XML entries.

virtual void setStateFromXML (const XML_Node &state)

Set the initial state of the phase to the conditions specified in the state XML element.

Derivatives of Thermodynamic Variables needed for Applications

virtual void getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const

Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.

virtual void getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const

Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.

virtual void getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const

Get the array of log species mole number derivatives of the log activity coefficients.

virtual void getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN)

Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.

virtual void getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN)

Printing

virtual std::string report (bool show_thermo=true) const

returns a summary of the state of the phase as a string

virtual void reportCSV (std::ofstream &csvFile) const

returns a summary of the state of the phase to a comma separated file

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 or the same 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.

void setID (std::string id)

Set the string id for the phase.

std::string name () const

Return the name of the phase.

void setName (std::string nm)

Sets the string name for the phase.

Element and Species Information

std::string elementName (size_t m) const

Name of the element with index m.

size_t elementIndex (std::string name) const

Return the index of element named 'name'.

const std::vector< std::string > & elementNames () const

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

doublereal atomicWeight (size_t m) const

Atomic weight of element m.

doublereal entropyElement298 (size_t m) const

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

int atomicNumber (size_t m) const

Atomic number of element m.

int elementType (size_t m) const

Return the element constraint type Possible types include:

int changeElementType (int m, int elem_type)

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

const vector_fp & atomicWeights () const

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

size_t nElements () const

Number of elements.

void checkElementIndex (size_t m) const

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

void checkElementArraySize (size_t mm) const

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

doublereal nAtoms (size_t k, size_t m) const

Number of atoms of element m in species k.

void getAtoms (size_t k, double *atomArray) const

Get a vector containing the atomic composition of species k.

size_t speciesIndex (std::string name) const

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

std::string speciesName (size_t k) const

Name of the species with index k.

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.

const std::vector< std::string > & speciesNames () const

Return a const reference to the vector of species names.

size_t nSpecies () const

Returns the number of species in the phase.

void checkSpeciesIndex (size_t k) const

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

void checkSpeciesArraySize (size_t kk) const

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

Set thermodynamic state

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

Temperature and density are held constant if not explicitly set.

void setMoleFractionsByName (compositionMap &xMap)

Set the species mole fractions by name.

void setMoleFractionsByName (const std::string &x)

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

void setMassFractionsByName (compositionMap &yMap)

Set the species mass fractions by name.

void setMassFractionsByName (const std::string &x)

Set the species mass fractions by name.

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

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

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

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

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

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

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

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

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

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

void setState_TR (doublereal t, doublereal rho)

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

void setState_TX (doublereal t, doublereal *x)

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

void setState_TY (doublereal t, doublereal *y)

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

void setState_RX (doublereal rho, doublereal *x)

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

void setState_RY (doublereal rho, doublereal *y)

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

Composition

void getMoleFractionsByName (compositionMap &x) const

Get the mole fractions by name.

doublereal moleFraction (size_t k) const

Return the mole fraction of a single species.

doublereal moleFraction (std::string name) const

Return the mole fraction of a single species.

doublereal massFraction (size_t k) const

Return the mass fraction of a single species.

doublereal massFraction (std::string name) const

Return the mass fraction of a single species.

void getMoleFractions (doublereal *const x) const

Get the species mole fraction vector.

virtual void setMoleFractions (const doublereal *const x)

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

virtual void setMoleFractions_NoNorm (const doublereal *const x)

Set the mole fractions to the specified values without normalizing.

void getMassFractions (doublereal *const y) const

Get the species mass fractions.

const doublereal * massFractions () const

Return a const pointer to the mass fraction array.

virtual void setMassFractions (const doublereal *const y)

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

virtual void setMassFractions_NoNorm (const doublereal *const y)

Set the mass fractions to the specified values without normalizing.

void getConcentrations (doublereal *const c) const

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

doublereal concentration (const size_t k) const

Concentration of species k.

virtual void setConcentrations (const doublereal *const conc)

Set the concentrations to the specified values within the phase.

const doublereal * moleFractdivMMW () const

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

Thermodynamic Properties

doublereal temperature () const

Temperature (K).

virtual doublereal density () const

Density (kg/m^3).

doublereal molarDensity () const

Molar density (kmol/m^3).

doublereal molarVolume () const

Molar volume (m^3/kmol).

virtual void setDensity (const doublereal density)

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

virtual void setMolarDensity (const doublereal molarDensity)

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

virtual void setTemperature (const doublereal temp)

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

Mean Properties

doublereal mean_X (const doublereal *const Q) const

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

doublereal mean_Y (const doublereal *const Q) const

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

doublereal meanMolecularWeight () const

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

doublereal sum_xlogx () const

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

doublereal sum_xlogQ (doublereal *const Q) const

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

Adding Elements and Species

These methods are used to add new elements or species.

These are not usually called by user programs.

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

void addElement (const std::string &symbol, doublereal weight=-12345.0)

Add an element.

void addElement (const XML_Node &e)

Add an element from an XML specification.

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

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

void addUniqueElement (const XML_Node &e)

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

void addElementsFromXML (const XML_Node &phase)

Add all elements referenced in an XML_Node tree.

void freezeElements ()

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

bool elementsFrozen ()

True if freezeElements has been called.

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

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

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

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

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

Constructors and General Information

virtual Kinetics * duplMyselfAsKinetics (const std::vector< thermo_t * > &tpVector) const

Duplication routine for objects which inherit from Kinetics.

virtual doublereal reactantStoichCoeff (size_t k, size_t i) const

Stoichiometric coefficient of species k as a reactant in reaction i.

virtual doublereal productStoichCoeff (size_t k, size_t i) const

Stoichiometric coefficient of species k as a product in reaction i.

Reaction Rates Of Progress

virtual void getFwdRatesOfProgress (doublereal *fwdROP)

Forward rates of progress.

virtual void getRevRatesOfProgress (doublereal *revROP)

Reverse rates of progress.

virtual void getNetRatesOfProgress (doublereal *netROP)

Net rates of progress.

virtual void getEquilibriumConstants (doublereal *kc)

Equilibrium constants.

virtual void getDeltaGibbs (doublereal *deltaG)

Return the array of values for the reaction gibbs free energy change.

virtual void getDeltaEnthalpy (doublereal *deltaH)

Return the array of values for the reaction enthalpy change.

virtual void getDeltaEntropy (doublereal *deltaS)

Return the array of values for the reactions change in entropy.

virtual void getDeltaSSGibbs (doublereal *deltaG)

Return the array of values for the reaction standard state Gibbs free energy change.

virtual void getDeltaSSEnthalpy (doublereal *deltaH)

Return the array of values for the change in the standard state enthalpies of reaction.

virtual void getDeltaSSEntropy (doublereal *deltaS)

Return the array of values for the change in the standard state entropies for each reaction.

Species Production Rates

virtual void getCreationRates (doublereal *cdot)

Return the species creation rates.

virtual void getDestructionRates (doublereal *ddot)

Return a vector of the species destruction rates.

Reaction Mechanism Informational Query Routines

virtual int reactionType (size_t i) const

Flag specifying the type of reaction.

virtual std::string reactionString (size_t i) const

Return a std::string representing the reaction.

virtual bool isReversible (size_t i)

True if reaction i has been declared to be reversible.

virtual void getFwdRateConstants (doublereal *kfwd)

Return the forward rate constants.

virtual void getRevRateConstants (doublereal *krev, bool doIrreversible=false)

Return the reverse rate constants.

Reaction Mechanism Setup Routines

virtual void init ()

Prepare the class for the addition of reactions.

virtual void addReaction (ReactionData &r)

Add a reaction to the mechanism.

virtual void finalize ()

Finish adding reactions and prepare for use.

virtual void update_T ()

Update temperature-dependent portions of reaction rates and falloff functions.

virtual void update_C ()

void updateROP ()

const std::vector< grouplist_t > & reactantGroups (size_t i)

const std::vector< grouplist_t > & productGroups (size_t i)

virtual void update_rates_T ()

virtual void update_rates_C ()

void _update_rates_T ()

void _update_rates_C ()

Update properties that depend on concentrations.

Constructors and General Information about Mechanism

virtual void assignShallowPointers (const std::vector< thermo_t * > &tpVector)

Reassign the shallow pointers within the FKinetics object.

size_t nReactions () const

Number of reactions in the reaction mechanism.

void checkReactionIndex (size_t m) const

Check that the specified reaction index is in range Throws an exception if i is greater than nReactions()

void checkReactionArraySize (size_t ii) const

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

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.

void checkSpeciesArraySize (size_t mm) const

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

Information/Lookup Functions about Phases and Species

size_t nPhases () const

The number of phases participating in the reaction mechanism.

void checkPhaseIndex (size_t m) const

Check that the specified phase index is in range Throws an exception if m is greater than nPhases()

void checkPhaseArraySize (size_t mm) const

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

size_t phaseIndex (std::string ph)

Return the phase index of a phase in the list of phases defined within the object.

size_t surfacePhaseIndex ()

This returns the integer index of the phase which has ThermoPhase type cSurf.

size_t reactionPhaseIndex ()

Phase where the reactions occur.

thermo_t & thermo (size_t n=0)

This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism.

const thermo_t & thermo (size_t n=0) const

thermo_t & phase (size_t n=0)

This method returns a reference to the nth ThermoPhase defined in this kinetics mechanism.

const thermo_t & phase (size_t n=0) const

This method returns a reference to the nth ThermoPhase defined in this kinetics mechanism.

size_t nTotalSpecies () const

The total number of species in all phases participating in the kinetics mechanism.

size_t start (size_t n)

Returns the starting index of the species in the nth phase associated with the reaction mechanism.

size_t kineticsSpeciesIndex (size_t k, size_t n) const

The location of species k of phase n in species arrays.

size_t kineticsSpeciesIndex (const std::string &nm) const

This routine will look up a species number based on the input std::string nm.

size_t kineticsSpeciesIndex (const std::string &nm, const std::string &ph) const

This routine will look up a species number based on the input std::string nm.

std::string kineticsSpeciesName (size_t k) const

Return the std::string name of the kth species in the kinetics manager.

thermo_t & speciesPhase (std::string nm)

This function looks up the std::string name of a species and returns a reference to the ThermoPhase object of the phase where the species resides.

thermo_t & speciesPhase (size_t k)

This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the species' owning ThermoPhase object.

size_t speciesPhaseIndex (size_t k)

This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the index of the phase owning the species.

Reaction Rates Of Progress

virtual void getReactionDelta (const doublereal *property, doublereal *deltaProperty)

Change in species properties.

virtual void getDeltaElectrochemPotentials (doublereal *deltaM)

Return the vector of values for the reaction electrochemical free energy change.

Reaction Mechanism Informational Query Routines

virtual doublereal reactantOrder (size_t k, size_t i) const

Reactant order of species k in reaction i.

virtual doublereal productOrder (int k, int i) const

product Order of species k in reaction i.

virtual void getActivityConcentrations (doublereal *const conc)

Get the vector of activity concentrations used in the kinetics object.

virtual const std::vector
< size_t > & reactants (size_t i) const

Returns a read-only reference to the vector of reactant index numbers for reaction i.

virtual const std::vector
< size_t > & products (size_t i) const

Returns a read-only reference to the vector of product index numbers for reaction i.

virtual void getActivationEnergies (doublereal *E)

Return the activation energies in Kelvin.

Reaction Mechanism Construction

virtual void addPhase (thermo_t &thermo)

Add a phase to the kinetics manager object.

Altering Reaction Rates

These methods alter reaction rates.

They are designed primarily for carrying out sensitivity analysis, but may be used for any purpose requiring dynamic alteration of rate constants. For each reaction, a real-valued multiplier may be defined that multiplies the reaction rate coefficient. The multiplier may be set to zero to completely remove a reaction from the mechanism.

doublereal multiplier (size_t i) const

The current value of the multiplier for reaction i.

void setMultiplier (size_t i, doublereal f)

Set the multiplier for reaction i to f.

Protected Member Functions
void	init (const vector_fp &mw)

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

void	processFalloffReactions ()

Protected Attributes
bool	m_ok

Cantera::XML_Node *	m_r

size_t	m_mm
	Number of Elements in the phase.

doublereal	m_tmin
	Minimum temperature for valid species standard state thermo props.

doublereal	m_tmax
	Maximum temperature for valid species standard state thermo props.

doublereal	m_p0
	Reference state pressure.

doublereal	m_tlast
	last value of the temperature processed by reference state

doublereal	m_logc0
	Temporary storage for log of p/rt.

vector_fp	m_h0_RT
	Temporary storage for dimensionless reference state enthalpies.

vector_fp	m_cp0_R
	Temporary storage for dimensionless reference state heat capacities.

vector_fp	m_g0_RT
	Temporary storage for dimensionless reference state gibbs energies.

vector_fp	m_s0_R
	Temporary storage for dimensionless reference state entropies.

vector_fp	m_expg0_RT
	currently unsed

vector_fp	m_pe
	Currently unused.

vector_fp	m_pp
	Temporary array containing internally calculated partial pressures.

SpeciesThermo *	m_spthermo
	Pointer to the calculation manager for species reference-state thermodynamic properties.

std::vector< const XML_Node * >	m_speciesData
	Vector of pointers to the species databases.

doublereal	m_phi
	Stored value of the electric potential for this phase.

vector_fp	m_lambdaRRT
	Vector of element potentials.

bool	m_hasElementPotentials
	Boolean indicating whether there is a valid set of saved element potentials for this phase.

bool	m_chargeNeutralityNecessary
	Boolean indicating whether a charge neutrality condition is a necessity.

int	m_ssConvention
	Contains the standard state convention.

std::vector< doublereal >	xMol_Ref
	Reference Mole Fraction Composition.

size_t	m_kk
	Number of species in the phase.

size_t	m_ndim
	Dimensionality of the phase.

vector_fp	m_speciesComp
	Atomic composition of the species.

vector_fp	m_speciesSize
	Vector of species sizes.

vector_fp	m_speciesCharge
	Vector of species charges. length m_kk.

size_t	m_nfall

std::vector< size_t >	m_fallindx

Rate1< Arrhenius >	m_falloff_low_rates

Rate1< Arrhenius >	m_falloff_high_rates

Rate1< Arrhenius >	m_rates

std::map< size_t, std::pair < int, size_t > >	m_index

FalloffMgr	m_falloffn

ThirdBodyMgr< Enhanced3BConc >	m_3b_concm

ThirdBodyMgr< Enhanced3BConc >	m_falloff_concm

std::vector< size_t >	m_irrev

Rate1< Plog >	m_plog_rates

Rate1< ChebyshevRate >	m_cheb_rates

ReactionStoichMgr	m_rxnstoich

std::vector< size_t >	m_fwdOrder

size_t	m_nirrev

size_t	m_nrev

std::map< size_t, std::vector < grouplist_t > >	m_rgroups

std::map< size_t, std::vector < grouplist_t > >	m_pgroups

std::vector< int >	m_rxntype

std::vector< std::map< size_t, doublereal > >	m_rrxn

std::vector< std::map< size_t, doublereal > >	m_prxn

vector_fp	m_dn
	Difference between the input global reactants order and the input global products order.

std::vector< size_t >	m_revindex

std::vector< std::string >	m_rxneqn

vector_fp	m_conc

vector_fp	m_grt

size_t	m_ii
	Number of reactions in the mechanism.

size_t	m_kk
	The number of species in all of the phases that participate in this kinetics mechanism.

vector_fp	m_perturb
	Vector of perturbation factors for each reaction's rate of progress vector.

std::vector< std::vector < size_t > >	m_reactants
	This is a vector of vectors containing the reactants for each reaction.

std::vector< std::vector < size_t > >	m_products
	This is a vector of vectors containing the products for each reaction.

std::vector< thermo_t * >	m_thermo
	m_thermo is a vector of pointers to ThermoPhase objects that are involved with this kinetics operator

std::vector< size_t >	m_start
	m_start is a vector of integers specifying the beginning position for the species vector for the n'th phase in the kinetics class.

std::map< std::string, size_t >	m_phaseindex
	Mapping of the phase id, i.e., the id attribute in the xml phase element to the position of the phase within the kinetics object.

size_t	m_surfphase
	Index in the list of phases of the one surface phase.

size_t	m_rxnphase
	Phase Index where reactions are assumed to be taking place.

size_t	m_mindim
	number of spatial dimensions of lowest-dimensional phase.

Reaction rate data
doublereal	m_logp_ref

doublereal	m_logc_ref

doublereal	m_logStandConc

vector_fp	m_ropf

vector_fp	m_ropr

vector_fp	m_ropnet

vector_fp	m_rfn_low

vector_fp	m_rfn_high

bool	m_ROP_ok

doublereal	m_temp

vector_fp	m_rfn

vector_fp	falloff_work

vector_fp	concm_3b_values

vector_fp	concm_falloff_values

vector_fp	m_rkcn

Friends
std::ostream &	operator<< (std::ostream &s, GRI30 &mix)

Detailed Description

This class is a convenience class for use in C++ programs that hard-wires the GRI 3.0 reaction mechanism.

It derivees from both Cantera::IdealGasPhase, which handles all composition and state information, as well as thermodynamic properties, and class GRI_30_Kinetics, which is the kinetics manager with hard-wired replacements for some of the generic kinetics methods like "getNetReactionRates."

Definition at line 23 of file GRI30.h.

Member Function Documentation

bool ready ( ) const

inlinevirtual

Returns true if the kinetics manager has been properly initialized and finalized.

Reimplemented from GasKinetics.

Definition at line 41 of file GRI30.h.

ThermoPhase * duplMyselfAsThermoPhase ( ) const

virtualinherited

Duplicator from the ThermoPhase parent class.

Given a pointer to a ThermoPhase object, this function will duplicate the ThermoPhase object and all underlying structures. This is basically a wrapper around the inherited copy constructor.

Returns: returns a pointer to a ThermoPhase object, containing a copy of the current object

Reimplemented from ThermoPhase.

Definition at line 82 of file IdealGasPhase.cpp.

References IdealGasPhase::IdealGasPhase().

virtual int eosType ( ) const

inlinevirtualinherited

Equation of state flag.

Returns the value cIdealGas, defined in mix_defs.h.

Reimplemented from ThermoPhase.

Definition at line 356 of file IdealGasPhase.h.

References Cantera::cIdealGas.

virtual doublereal enthalpy_mole ( ) const

inlinevirtualinherited

Return the Molar enthalpy. Units: J/kmol.

For an ideal gas mixture,

\[ \hat h(T) = \sum_k X_k \hat h^0_k(T), \]

and is a function only of temperature. The standard-state pure-species enthalpies \( \hat h^0_k(T) \) are computed by the species thermodynamic property manager.

See Also: SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 379 of file IdealGasPhase.h.

References IdealGasPhase::enthalpy_RT_ref(), Cantera::GasConstant, Phase::mean_X(), and Phase::temperature().

Referenced by IdealGasPhase::gibbs_mole().

doublereal intEnergy_mole ( ) const

virtualinherited

Molar internal energy.

J/kmol. For an ideal gas mixture,

\[ \hat u(T) = \sum_k X_k \hat h^0_k(T) - \hat R T, \]

and is a function only of temperature. The reference-state pure-species enthalpies \( \hat h^0_k(T) \) are computed by the species thermodynamic property manager.

See Also: SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 101 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), Cantera::GasConstant, Phase::mean_X(), and Phase::temperature().

doublereal entropy_mole ( ) const

virtualinherited

Molar entropy.

Units: J/kmol/K. For an ideal gas mixture,

\[ \hat s(T, P) = \sum_k X_k \hat s^0_k(T) - \hat R \log (P/P^0). \]

The reference-state pure-species entropies \( \hat s^0_k(T) \) are computed by the species thermodynamic property manager.

See Also: SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 118 of file IdealGasPhase.cpp.

References IdealGasPhase::entropy_R_ref(), Cantera::GasConstant, ThermoPhase::m_spthermo, Phase::mean_X(), IdealGasPhase::pressure(), SpeciesThermo::refPressure(), and Phase::sum_xlogx().

Referenced by IdealGasPhase::gibbs_mole().

doublereal gibbs_mole ( ) const

virtualinherited

Molar Gibbs free Energy for an ideal gas.

Units = J/kmol.

Reimplemented from ThermoPhase.

Definition at line 128 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_mole(), IdealGasPhase::entropy_mole(), and Phase::temperature().

doublereal cp_mole ( ) const

virtualinherited

Molar heat capacity at constant pressure.

Units: J/kmol/K. For an ideal gas mixture,

\[ \hat c_p(t) = \sum_k \hat c^0_{p,k}(T). \]

The reference-state pure-species heat capacities \( \hat c^0_{p,k}(T) \) are computed by the species thermodynamic property manager.

See Also: SpeciesThermo

Reimplemented from ThermoPhase.

Definition at line 144 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref(), Cantera::GasConstant, and Phase::mean_X().

Referenced by IdealGasPhase::cv_mole().

doublereal cv_mole ( ) const

virtualinherited

Molar heat capacity at constant volume.

Units: J/kmol/K. For an ideal gas mixture,

\[ \hat c_v = \hat c_p - \hat R. \]

Reimplemented from ThermoPhase.

Definition at line 154 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_mole(), and Cantera::GasConstant.

virtual doublereal pressure ( ) const

inlinevirtualinherited

Pressure.

Units: Pa. For an ideal gas mixture,

\[ P = n \hat R T. \]

Reimplemented from ThermoPhase.

Definition at line 448 of file IdealGasPhase.h.

References Cantera::GasConstant, Phase::molarDensity(), and Phase::temperature().

Referenced by IdealGasPhase::entropy_mole(), IdealGasPhase::getEntropy_R(), IdealGasPhase::getGibbs_RT(), IdealGasPhase::getPartialMolarEntropies(), IdealGasPhase::getPureGibbs(), IdealGasPhase::getStandardChemPotentials(), IdealGasPhase::isothermalCompressibility(), IdealGasPhase::logStandardConc(), and IdealGasPhase::standardConcentration().

virtual void setPressure ( doublereal p )

inlinevirtualinherited

Set the pressure at constant temperature and composition.

Units: Pa. This method is implemented by setting the mass density to

\[ \rho = \frac{P \overline W}{\hat R T }. \]

Parameters

p	Pressure (Pa)

Reimplemented from ThermoPhase.

Definition at line 463 of file IdealGasPhase.h.

References Cantera::GasConstant, Phase::meanMolecularWeight(), Phase::setDensity(), and Phase::temperature().

Referenced by StFlow::setGas(), and StFlow::setGasAtMidpoint().

virtual doublereal isothermalCompressibility ( ) const

inlinevirtualinherited

Returns the isothermal compressibility. Units: 1/Pa.

The isothermal compressibility is defined as

\[ \kappa_T = -\frac{1}{v}\left(\frac{\partial v}{\partial P}\right)_T \]

For ideal gases it's equal to the inverse of the pressure

Reimplemented from ThermoPhase.

Definition at line 476 of file IdealGasPhase.h.

References IdealGasPhase::pressure().

virtual doublereal thermalExpansionCoeff ( ) const

inlinevirtualinherited

Return the volumetric thermal expansion coefficient. Units: 1/K.

The thermal expansion coefficient is defined as

\[ \beta = \frac{1}{v}\left(\frac{\partial v}{\partial T}\right)_P \]

For ideal gases, it's equal to the inverse of the temperature.

Reimplemented from ThermoPhase.

Definition at line 488 of file IdealGasPhase.h.

References Phase::temperature().

virtual void getActivityConcentrations ( doublereal * c ) const

inlinevirtualinherited

This method returns the array of generalized concentrations.

For an ideal gas mixture, these are simply the actual concentrations.

Parameters

c	Output array of generalized concentrations. The units depend upon the implementation of the reaction rate expressions within the phase.

Reimplemented from ThermoPhase.

Definition at line 537 of file IdealGasPhase.h.

References Phase::getConcentrations().

doublereal standardConcentration ( size_t k = 0 ) const

virtualinherited

Returns the standard concentration \( C^0_k \), which is used to normalize the generalized concentration.

This is defined as the concentration by which the generalized concentration is normalized to produce the activity. In many cases, this quantity will be the same for all species in a phase. Since the activity for an ideal gas mixture is simply the mole fraction, for an ideal gas \( C^0_k = P/\hat R T \).

Parameters

k	Optional parameter indicating the species. The default is to assume this refers to species 0.

Returns: Returns the standard Concentration in units of m3 kmol-1.

Reimplemented from ThermoPhase.

Definition at line 166 of file IdealGasPhase.cpp.

References Cantera::GasConstant, IdealGasPhase::pressure(), and Phase::temperature().

doublereal logStandardConc ( size_t k = 0 ) const

virtualinherited

Returns the natural logarithm of the standard concentration of the kth species.

Parameters

k	index of the species. (defaults to zero)

Reimplemented from ThermoPhase.

Definition at line 176 of file IdealGasPhase.cpp.

References IdealGasPhase::_updateThermo(), Cantera::GasConstant, IdealGasPhase::pressure(), and Phase::temperature().

void getActivityCoefficients ( doublereal * ac ) const

virtualinherited

Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration.

For ideal gases, the activity coefficients are all equal to one.

Parameters

ac	Output vector of activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 187 of file IdealGasPhase.cpp.

References Phase::m_kk.

void getChemPotentials ( doublereal * mu ) const

virtualinherited

Get the species chemical potentials. Units: J/kmol.

This function returns a vector of chemical potentials of the species in solution at the current temperature, pressure and mole fraction of the solution.

Parameters

mu	Output vector of species chemical potentials. Length: m_kk. Units: J/kmol

Reimplemented from ThermoPhase.

Definition at line 211 of file IdealGasPhase.cpp.

References Cantera::GasConstant, IdealGasPhase::getStandardChemPotentials(), Phase::m_kk, ckr::max(), Phase::moleFraction(), Cantera::SmallNumber, and Phase::temperature().

void getPartialMolarEnthalpies ( doublereal * hbar ) const

virtualinherited

Get the species partial molar enthalpies. Units: J/kmol.

Parameters

hbar	Output vector of species partial molar enthalpies. Length: m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 228 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), Cantera::GasConstant, Cantera::scale(), and Phase::temperature().

void getPartialMolarEntropies ( doublereal * sbar ) const

virtualinherited

Get the species partial molar entropies. Units: J/kmol/K.

Parameters

sbar	Output vector of species partial molar entropies. Length = m_kk. units are J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 239 of file IdealGasPhase.cpp.

References IdealGasPhase::entropy_R_ref(), Cantera::GasConstant, Phase::m_kk, ThermoPhase::m_spthermo, ckr::max(), Phase::moleFraction(), IdealGasPhase::pressure(), SpeciesThermo::refPressure(), Cantera::scale(), and Cantera::SmallNumber.

void getPartialMolarIntEnergies ( doublereal * ubar ) const

virtualinherited

Get the species partial molar enthalpies. Units: J/kmol.

Parameters

ubar	Output vector of species partial molar internal energies. Length = m_kk. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 255 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), Cantera::GasConstant, Phase::m_kk, and Phase::temperature().

void getPartialMolarCp ( doublereal * cpbar ) const

virtualinherited

Get the partial molar heat capacities Units: J/kmol/K.

Parameters

cpbar Output vector of species partial molar heat capacities at constant pressure. Length = m_kk. units are J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 267 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref(), Cantera::GasConstant, and Cantera::scale().

void getPartialMolarVolumes ( doublereal * vbar ) const

virtualinherited

Get the species partial molar volumes. Units: m^3/kmol.

Parameters

vbar	Output vector of species partial molar volumes. Length = m_kk. units are m^3/kmol.

Reimplemented from ThermoPhase.

Definition at line 277 of file IdealGasPhase.cpp.

References Phase::m_kk, and Phase::molarDensity().

void getStandardChemPotentials ( doublereal * mu ) const

virtualinherited

Get the array of chemical potentials at unit activity for the species standard states at the current T and P of the solution.

These are the standard state chemical potentials \( \mu^0_k(T,P) \). The values are evaluated at the current temperature and pressure of the solution

Parameters

mu	Output vector of chemical potentials. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 198 of file IdealGasPhase.cpp.

References ThermoPhase::_RT(), Cantera::GasConstant, IdealGasPhase::gibbs_RT_ref(), Phase::m_kk, ThermoPhase::m_spthermo, IdealGasPhase::pressure(), SpeciesThermo::refPressure(), Cantera::scale(), and Phase::temperature().

Referenced by IdealGasPhase::getChemPotentials().

void getEnthalpy_RT ( doublereal * hrt ) const

virtualinherited

Get the nondimensional Enthalpy functions for the species standard states at their standard states at the current T and P of the solution.

Parameters

hrt	Output vector of nondimensional standard state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 292 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref().

void getEntropy_R ( doublereal * sr ) const

virtualinherited

Get the array of nondimensional Entropy functions for the species standard states at the current T and P of the solution.

Parameters

sr	Output vector of nondimensional standard state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 303 of file IdealGasPhase.cpp.

References IdealGasPhase::entropy_R_ref(), Phase::m_kk, ThermoPhase::m_spthermo, IdealGasPhase::pressure(), and SpeciesThermo::refPressure().

void getGibbs_RT ( doublereal * grt ) const

virtualinherited

Get the nondimensional Gibbs functions for the species standard states at the current T and P of the solution.

Parameters

grt	Output vector of nondimensional standard state gibbs free energies Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 317 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref(), Phase::m_kk, ThermoPhase::m_spthermo, IdealGasPhase::pressure(), and SpeciesThermo::refPressure().

void getPureGibbs ( doublereal * gpure ) const

virtualinherited

Get the Gibbs functions for the standard state of the species at the current T and P of the solution.

Units are Joules/kmol

Parameters

gpure Output vector of standard state gibbs free energies Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 332 of file IdealGasPhase.cpp.

References ThermoPhase::_RT(), IdealGasPhase::gibbs_RT_ref(), Phase::m_kk, ThermoPhase::m_spthermo, IdealGasPhase::pressure(), SpeciesThermo::refPressure(), and Cantera::scale().

void getIntEnergy_RT ( doublereal * urt ) const

virtualinherited

Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.

Parameters

urt	output vector of nondimensional standard state internal energies of the species. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 348 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), and Phase::m_kk.

void getCp_R ( doublereal * cpr ) const

virtualinherited

Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.

Parameters

cpr	Output vector of nondimensional standard state heat capacities Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 361 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref().

void getStandardVolumes ( doublereal * vol ) const

virtualinherited

Get the molar volumes of the species standard states at the current T and P of the solution.

units = m^3 / kmol

Parameters

vol	Output vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 375 of file IdealGasPhase.cpp.

References Phase::m_kk, and Phase::molarDensity().

void getEnthalpy_RT_ref ( doublereal * hrt ) const

virtualinherited

Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters

hrt	Output vector containing the nondimensional reference state enthalpies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 390 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref().

void getGibbs_RT_ref ( doublereal * grt ) const

virtualinherited

Returns the vector of nondimensional Gibbs Free Energies of the reference state at the current temperature of the solution and the reference pressure for the species.

Parameters

grt	Output vector containing the nondimensional reference state Gibbs Free energies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 401 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref().

void getGibbs_ref ( doublereal * g ) const

virtualinherited

Returns the vector of the gibbs function of the reference state at the current temperature of the solution and the reference pressure for the species.

units = J/kmol

Parameters

g	Output vector containing the reference state Gibbs Free energies. Length: m_kk. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 413 of file IdealGasPhase.cpp.

References ThermoPhase::_RT(), IdealGasPhase::gibbs_RT_ref(), and Cantera::scale().

void getEntropy_R_ref ( doublereal * er ) const

virtualinherited

Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.

Parameters

er	Output vector containing the nondimensional reference state entropies. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 424 of file IdealGasPhase.cpp.

References IdealGasPhase::entropy_R_ref().

void getIntEnergy_RT_ref ( doublereal * urt ) const

virtualinherited

Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species.

Parameters

urt	Output vector of nondimensional reference state internal energies of the species. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 435 of file IdealGasPhase.cpp.

References IdealGasPhase::enthalpy_RT_ref(), and Phase::m_kk.

void getCp_R_ref ( doublereal * cprt ) const

virtualinherited

Returns the vector of nondimensional constant pressure heat capacities of the reference state at the current temperature of the solution and reference pressure for each species.

Parameters

cprt	Output vector of nondimensional reference state heat capacities at constant pressure for the species. Length: m_kk

Reimplemented from ThermoPhase.

Definition at line 448 of file IdealGasPhase.cpp.

References IdealGasPhase::cp_R_ref().

void getStandardVolumes_ref ( doublereal * vol ) const

virtualinherited

Get the molar volumes of the species standard states at the current T and P_ref of the solution.

units = m^3 / kmol

Parameters

vol	Output vector containing the standard state volumes. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 454 of file IdealGasPhase.cpp.

References ThermoPhase::_RT(), Phase::m_kk, and IdealGasPhase::m_p0.

const vector_fp& enthalpy_RT_ref ( ) const

inlineinherited

Returns a reference to the dimensionless reference state enthalpy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 791 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_h0_RT.

Referenced by IdealGasPhase::enthalpy_mole(), AxiStagnFlow::eval(), FreeFlame::eval(), IdealGasPhase::getEnthalpy_RT(), IdealGasPhase::getEnthalpy_RT_ref(), IdealGasPhase::getIntEnergy_RT(), IdealGasPhase::getIntEnergy_RT_ref(), IdealGasPhase::getPartialMolarEnthalpies(), IdealGasPhase::getPartialMolarIntEnergies(), and IdealGasPhase::intEnergy_mole().

const vector_fp& gibbs_RT_ref ( ) const

inlineinherited

Returns a reference to the dimensionless reference state Gibbs free energy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 801 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_g0_RT.

Referenced by IdealGasPhase::getGibbs_ref(), IdealGasPhase::getGibbs_RT(), IdealGasPhase::getGibbs_RT_ref(), IdealGasPhase::getPureGibbs(), IdealGasPhase::getStandardChemPotentials(), and IdealGasPhase::setToEquilState().

const vector_fp& expGibbs_RT_ref ( ) const

inlineinherited

Returns a reference to the exponent of the dimensionless reference state Gibbs Free energy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 811 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), IdealGasPhase::m_expg0_RT, IdealGasPhase::m_g0_RT, and Phase::m_kk.

const vector_fp& entropy_R_ref ( ) const

inlineinherited

Returns a reference to the dimensionless reference state Entropy vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 824 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_s0_R.

Referenced by IdealGasPhase::entropy_mole(), IdealGasPhase::getEntropy_R(), IdealGasPhase::getEntropy_R_ref(), and IdealGasPhase::getPartialMolarEntropies().

const vector_fp& cp_R_ref ( ) const

inlineinherited

Returns a reference to the dimensionless reference state Heat Capacity vector.

This function is part of the layer that checks/recalculates the reference state thermo functions.

Definition at line 834 of file IdealGasPhase.h.

References IdealGasPhase::_updateThermo(), and IdealGasPhase::m_cp0_R.

Referenced by IdealGasPhase::cp_mole(), AxiStagnFlow::eval(), FreeFlame::eval(), IdealGasPhase::getCp_R(), IdealGasPhase::getCp_R_ref(), and IdealGasPhase::getPartialMolarCp().

void initThermo ( )

virtualinherited

Initialize the ThermoPhase object after all species have been set up.

Initialize.

This method performs any initialization required after all species have been added. For example, it is used to resize internal work arrays that must have an entry for each species. This method is called from ThermoPhase::initThermoXML(), which is called from importPhase(), just prior to returning from the function, importPhase().

See Also: importCTML.cpp

Reimplemented from ThermoPhase.

Definition at line 466 of file IdealGasPhase.cpp.

References IdealGasPhase::m_cp0_R, IdealGasPhase::m_expg0_RT, IdealGasPhase::m_g0_RT, IdealGasPhase::m_h0_RT, Phase::m_kk, IdealGasPhase::m_mm, IdealGasPhase::m_p0, IdealGasPhase::m_pe, IdealGasPhase::m_pp, IdealGasPhase::m_s0_R, ThermoPhase::m_spthermo, IdealGasPhase::m_tmax, IdealGasPhase::m_tmin, SpeciesThermo::maxTemp(), SpeciesThermo::minTemp(), Phase::nElements(), and ThermoPhase::refPressure().

void setToEquilState ( const doublereal * lambda_RT )

virtualinherited

This method is used by the ChemEquil equilibrium solver.

It sets the state such that the chemical potentials satisfy

\[ \frac{\mu_k}{\hat R T} = \sum_m A_{k,m} \left(\frac{\lambda_m} {\hat R T}\right) \]

where \( \lambda_m \) is the element potential of element m. The temperature is unchanged. Any phase (ideal or not) that implements this method can be equilibrated by ChemEquil.

Parameters

lambda_RT Input vector of dimensionless element potentials The length is equal to nElements().

Reimplemented from ThermoPhase.

Definition at line 494 of file IdealGasPhase.cpp.

References IdealGasPhase::gibbs_RT_ref(), Phase::m_kk, IdealGasPhase::m_p0, IdealGasPhase::m_pp, and ThermoPhase::setState_PX().

virtual doublereal refPressure ( ) const

inlinevirtualinherited

Returns the reference pressure in Pa.

This function is a wrapper that calls the species thermo refPressure function.

Reimplemented in LatticeSolidPhase.

Definition at line 164 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::refPressure().

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), RedlichKwongMFTP::getChemPotentials(), RedlichKwongMFTP::getPartialMolarEntropies(), MixtureFugacityTP::getStandardVolumes_ref(), ChemEquil::initialize(), IdealSolidSolnPhase::initLengths(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), and RedlichKwongMFTP::setToEquilState().

virtual doublereal minTemp ( size_t k = npos ) const

inlinevirtualinherited

Minimum temperature for which the thermodynamic data for the species or phase are valid.

If no argument is supplied, the value returned will be the lowest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo minTemp function.

Parameters

k	index of the species. Default is -1, which will return the max of the min value over all species.

Reimplemented in LatticeSolidPhase.

Definition at line 181 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::minTemp().

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

doublereal Hf298SS ( const int k ) const

inlineinherited

Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)

The 298K Heat of Formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters

k	species index

Returns: Returns the current value of the Heat of Formation at 298K and 1 bar

Definition at line 221 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void modifyOneHf298SS	(	const int	k,
		const doublereal	Hf298New
	)

inlinevirtualinherited

Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)

The 298K heat of formation is defined as the enthalpy change to create the standard state of the species from its constituent elements in their standard states at 298 K and 1 bar.

Parameters

k	Species k
Hf298New	Specify the new value of the Heat of Formation at 298K and 1 bar

Definition at line 233 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal maxTemp ( size_t k = npos ) const

inlinevirtualinherited

Maximum temperature for which the thermodynamic data for the species are valid.

If no argument is supplied, the value returned will be the highest temperature at which the data for all species are valid. Otherwise, the value will be only for species k. This function is a wrapper that calls the species thermo maxTemp function.

Parameters

k	index of the species. Default is -1, which will return the min of the max value over all species.

Reimplemented in LatticeSolidPhase.

Definition at line 250 of file ThermoPhase.h.

References ThermoPhase::m_spthermo, and SpeciesThermo::maxTemp().

Referenced by MultiPhase::addPhase(), ChemEquil::equilibrate(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

bool chargeNeutralityNecessary ( ) const

inlineinherited

Returns the chargeNeutralityNecessity boolean.

Some phases must have zero net charge in order for their thermodynamics functions to be valid. If this is so, then the value returned from this function is true. If this is not the case, then this is false. Now, ideal gases have this parameter set to false, while solution with molality-based activity coefficients have this parameter set to true.

Definition at line 261 of file ThermoPhase.h.

References ThermoPhase::m_chargeNeutralityNecessary.

virtual void updateDensity ( )

inlinevirtualinherited

Deprecated:

Definition at line 366 of file ThermoPhase.h.

References Cantera::deprecatedMethod().

void setElectricPotential ( doublereal v )

inlineinherited

Set the electric potential of this phase (V).

This is used by classes InterfaceKinetics and EdgeKinetics to compute the rates of charge-transfer reactions, and in computing the electrochemical potentials of the species.

Each phase may have its own electric potential.

Parameters

v	Input value of the electric potential in Volts

Definition at line 390 of file ThermoPhase.h.

References ThermoPhase::m_phi.

Referenced by InterfaceKinetics::setElectricPotential(), vcs_VolPhase::setElectricPotential(), and vcs_VolPhase::setState_TP().

doublereal electricPotential ( ) const

inlineinherited

Returns the electric potential of this phase (V).

Units are Volts (which are Joules/coulomb)

Definition at line 398 of file ThermoPhase.h.

References ThermoPhase::m_phi.

int activityConvention ( ) const

virtualinherited

This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.

Currently, there are two activity conventions:

Molar-based activities Unit activity of species at either a hypothetical pure solution of the species or at a hypothetical pure ideal solution at infinite dilution cAC_CONVENTION_MOLAR 0
- default

Molality-based activities (unit activity of solutes at a hypothetical 1 molal solution referenced to infinite dilution at all pressures and temperatures). cAC_CONVENTION_MOLALITY 1

Reimplemented in MolalityVPSSTP.

Definition at line 143 of file ThermoPhase.cpp.

References Cantera::cAC_CONVENTION_MOLAR.

Referenced by vcs_MultiPhaseEquil::reportCSV(), and LiquidTransport::stefan_maxwell_solve().

int standardStateConvention ( ) const

virtualinherited

This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.

Currently, there are two standard state conventions:

Temperature-based activities cSS_CONVENTION_TEMPERATURE 0
- default

Variable Pressure and Temperature -based activities cSS_CONVENTION_VPSS 1

Thermodynamics is set via slave ThermoPhase objects with nothing being carried out at this ThermoPhase object level cSS_CONVENTION_SLAVE 2

Reimplemented in PureFluidPhase, LatticeSolidPhase, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 148 of file ThermoPhase.cpp.

References ThermoPhase::m_ssConvention.

Referenced by Cantera::importPhase().

void getUnitsStandardConc	(	double *	uA,
		int	k = `0`,
		int	sizeUA = `6`
	)		const

virtualinherited

Returns the units of the standard and generalized concentrations.

Note they have the same units, as their ratio is defined to be equal to the activity of the kth species in the solution, which is unitless.

This routine is used in print out applications where the units are needed. Usually, MKS units are assumed throughout the program and in the XML input files.

The base ThermoPhase class assigns the default quantities of (kmol/m3) for all species. Inherited classes are responsible for overriding the default values if necessary.

Parameters

uA	Output vector containing the units uA[0] = kmol units - default = 1 uA[1] = m units - default = -nDim(), the number of spatial dimensions in the Phase class. uA[2] = kg units - default = 0; uA[3] = Pa(pressure) units - default = 0; uA[4] = Temperature units - default = 0; uA[5] = time units - default = 0
k	species index. Defaults to 0.
sizeUA	output int containing the size of the vector. Currently, this is equal to 6.

Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, MolalityVPSSTP, IdealMolalSoln, MetalSHEelectrons, FixedChemPotSSTP, MineralEQ3, StoichSubstanceSSTP, RedlichKwongMFTP, GibbsExcessVPSSTP, IdealSolnGasVPSS, and StoichSubstance.

Definition at line 848 of file ThermoPhase.cpp.

References Phase::nDim().

void getActivities ( doublereal * a ) const

virtualinherited

Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.

Note, for molality based formulations, this returns the molality based activities.

We resolve this function at this level by calling on the activityConcentration function. However, derived classes may want to override this default implementation.

Parameters

a	Output vector of activities. Length: m_kk.

Reimplemented in HMWSoln, DebyeHuckel, MolalityVPSSTP, IdealMolalSoln, GibbsExcessVPSSTP, PureFluidPhase, and SingleSpeciesTP.

Definition at line 158 of file ThermoPhase.cpp.

References ThermoPhase::getActivityConcentrations(), Phase::nSpecies(), and ThermoPhase::standardConcentration().

Referenced by vcs_MultiPhaseEquil::reportCSV(), and ThermoPhase::reportCSV().

void getLnActivityCoefficients ( doublereal * lnac ) const

virtualinherited

Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.

Parameters

lnac	Output vector of ln activity coefficients. Length: m_kk.

Reimplemented in MargulesVPSSTP, RedlichKisterVPSSTP, and MolarityIonicVPSSTP.

Definition at line 166 of file ThermoPhase.cpp.

References ThermoPhase::getActivityCoefficients(), and Phase::m_kk.

Referenced by GibbsExcessVPSSTP::getActivityCoefficients(), IonsFromNeutralVPSSTP::getChemPotentials(), and IonsFromNeutralVPSSTP::s_update_lnActCoeff().

virtual void getChemPotentials_RT ( doublereal * mu ) const

inlinevirtualinherited

Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies.

\( \mu_k / \hat R T \). Units: unitless

Parameters

mu	Output vector of dimensionless chemical potentials. Length: m_kk.

Reimplemented in IdealSolidSolnPhase, RedlichKwongMFTP, SingleSpeciesTP, IdealSolnGasVPSS, StoichSubstance, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 583 of file ThermoPhase.h.

References ThermoPhase::err().

void getElectrochemPotentials ( doublereal * mu ) const

inlineinherited

Get the species electrochemical potentials.

These are partial molar quantities. This method adds a term \( F z_k \phi_p \) to each chemical potential. The electrochemical potential of species k in a phase p, \( \zeta_k \), is related to the chemical potential via the following equation,

\[ \zeta_{k}(T,P) = \mu_{k}(T,P) + F z_k \phi_p \]

Parameters

mu	Output vector of species electrochemical potentials. Length: m_kk. Units: J/kmol

Definition at line 616 of file ThermoPhase.h.

References Phase::charge(), ThermoPhase::electricPotential(), ThermoPhase::getChemPotentials(), and Phase::m_kk.

Referenced by InterfaceKinetics::getDeltaElectrochemPotentials().

virtual void getdPartialMolarVolumes_dT ( doublereal * d_vbar_dT ) const

inlinevirtualinherited

Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture.

Units: m^3/kmol.

The derivative is at constant pressure

Parameters

d_vbar_dT Output vector of derivatives of species partial molar volumes wrt T. Length = m_kk. units are m^3/kmol/K.

Definition at line 683 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdPartialMolarVolumes_dP ( doublereal * d_vbar_dP ) const

inlinevirtualinherited

Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture.

Units: m^3/kmol.

The derivative is at constant temperature

Parameters

d_vbar_dP Output vector of derivatives of species partial molar volumes wrt P. Length = m_kk. units are m^3/kmol/Pa.

Definition at line 695 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdStandardVolumes_dT ( doublereal * d_vol_dT ) const

inlinevirtualinherited

Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution.

The derivative is at constant pressure units = m^3 / kmol / K

Parameters

d_vol_dT Output vector containing derivatives of standard state volumes wrt T Length: m_kk.

Definition at line 800 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void getdStandardVolumes_dP ( doublereal * d_vol_dP ) const

inlinevirtualinherited

Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution.

The derivative is at constant temperature. units = m^3 / kmol / Pa

Parameters

d_vol_dP Output vector containing the derivative of standard state volumes wrt P. Length: m_kk.

Definition at line 813 of file ThermoPhase.h.

References ThermoPhase::err().

void setReferenceComposition ( const doublereal *const x )

virtualinherited

Sets the reference composition.

Parameters

x	Mole fraction vector to set the reference composition to. If this is zero, then the reference mole fraction is set to the current mole fraction vector.

Definition at line 992 of file ThermoPhase.cpp.

References DATA_PTR, Phase::getMoleFractions(), Phase::m_kk, and ThermoPhase::xMol_Ref.

Referenced by ThermoPhase::initThermoXML().

void getReferenceComposition ( doublereal *const x ) const

virtualinherited

Gets the reference composition.

The reference mole fraction is a safe mole fraction.

Parameters

x	Mole fraction vector containing the reference composition.

Definition at line 1013 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::xMol_Ref.

doublereal enthalpy_mass ( ) const

inlineinherited

Specific enthalpy.

Units: J/kg.

Definition at line 937 of file ThermoPhase.h.

References ThermoPhase::enthalpy_mole(), and Phase::meanMolecularWeight().

Referenced by ConstPressureReactor::initialize(), Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), ReactorBase::setThermoMgr(), ConstPressureReactor::updateState(), and Reactor::updateState().

doublereal intEnergy_mass ( ) const

inlineinherited

Specific internal energy.

Units: J/kg.

Definition at line 944 of file ThermoPhase.h.

References ThermoPhase::intEnergy_mole(), and Phase::meanMolecularWeight().

Referenced by ConstPressureReactor::initialize(), Reactor::initialize(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_UV(), ReactorBase::setThermoMgr(), ConstPressureReactor::updateState(), and Reactor::updateState().

doublereal entropy_mass ( ) const

inlineinherited

Specific entropy.

Units: J/kg/K.

Definition at line 951 of file ThermoPhase.h.

References ThermoPhase::entropy_mole(), and Phase::meanMolecularWeight().

Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and SingleSpeciesTP::setState_SV().

doublereal gibbs_mass ( ) const

inlineinherited

Specific Gibbs function.

Units: J/kg.

Definition at line 958 of file ThermoPhase.h.

References ThermoPhase::gibbs_mole(), and Phase::meanMolecularWeight().

Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), and ThermoPhase::reportCSV().

doublereal cp_mass ( ) const

inlineinherited

Specific heat at constant pressure.

Units: J/kg/K.

Definition at line 965 of file ThermoPhase.h.

References ThermoPhase::cp_mole(), and Phase::meanMolecularWeight().

Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), and StFlow::updateThermo().

doublereal cv_mass ( ) const

inlineinherited

Specific heat at constant volume.

Units: J/kg/K.

Definition at line 972 of file ThermoPhase.h.

References ThermoPhase::cv_mole(), and Phase::meanMolecularWeight().

Referenced by PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), ThermoPhase::setState_HPorUV(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), and SingleSpeciesTP::setState_UV().

doublereal _RT ( ) const

inlineinherited

Return the Gas Constant multiplied by the current temperature.

The units are Joules kmol-1

Definition at line 981 of file ThermoPhase.h.

References Cantera::GasConstant, and Phase::temperature().

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const doublereal *	x
	)

virtualinherited

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)
x	Vector of mole fractions. Length is equal to m_kk.

Reimplemented in SingleSpeciesTP, and MixtureFugacityTP.

Definition at line 174 of file ThermoPhase.cpp.

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

Referenced by MultiTransport::getMassFluxes(), DustyGasTransport::getMolarFluxes(), MultiPhase::setMoles(), and MultiPhase::setPhaseMoleFractions().

void setState_TPX	(	doublereal	t,
		doublereal	p,
		compositionMap &	x
	)

inherited

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)
x	Composition map of mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 181 of file ThermoPhase.cpp.

References Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_TPX	(	doublereal	t,
		doublereal	p,
		const std::string &	x
	)

inherited

Set the temperature (K), pressure (Pa), and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)
x	String containing a composition map of the mole fractions. Species not in the composition map are assumed to have zero mole fraction

Definition at line 188 of file ThermoPhase.cpp.

References ThermoPhase::err(), Phase::nSpecies(), Cantera::parseCompString(), CanteraError::save(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), Phase::setTemperature(), and Phase::speciesName().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const doublereal *	y
	)

inherited

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)
y	Vector of mass fractions. Length is equal to m_kk.

Definition at line 206 of file ThermoPhase.cpp.

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

void setState_TPY	(	doublereal	t,
		doublereal	p,
		compositionMap &	y
	)

inherited

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)
y	Composition map of mass fractions. Species not in the composition map are assumed to have zero mass fraction

Definition at line 214 of file ThermoPhase.cpp.

References Phase::setMassFractionsByName(), ThermoPhase::setPressure(), and Phase::setTemperature().

void setState_TPY	(	doublereal	t,
		doublereal	p,
		const std::string &	y
	)

inherited

Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.

Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)
y	String containing a composition map of the mass fractions. Species not in the composition map are assumed to have zero mass fraction

Definition at line 222 of file ThermoPhase.cpp.

References ThermoPhase::err(), Phase::nSpecies(), Cantera::parseCompString(), CanteraError::save(), Phase::setMassFractionsByName(), ThermoPhase::setPressure(), Phase::setTemperature(), and Phase::speciesName().

void setState_TP	(	doublereal	t,
		doublereal	p
	)

inherited

Set the temperature (K) and pressure (Pa)

Setting the pressure may involve the solution of a nonlinear equation.

Parameters

t	Temperature (K)
p	Pressure (Pa)

Definition at line 242 of file ThermoPhase.cpp.

References ThermoPhase::setPressure(), and Phase::setTemperature().

Referenced by StoichSubstance::initThermo(), ImplicitSurfChem::setCommonState_TP(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), vcs_VolPhase::setState_TP(), PDSS_IonsFromNeutral::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), and FlowReactor::updateState().

void setState_PX	(	doublereal	p,
		doublereal *	x
	)

inherited

Set the pressure (Pa) and mole fractions.

Note, the mole fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

p	Pressure (Pa)
x	Vector of mole fractions. Length is equal to m_kk.

Definition at line 249 of file ThermoPhase.cpp.

References Phase::setMoleFractions(), and ThermoPhase::setPressure().

Referenced by vcs_VolPhase::_updateMoleFractionDependencies(), IdealSolnGasVPSS::setToEquilState(), RedlichKwongMFTP::setToEquilState(), IdealGasPhase::setToEquilState(), and IdealSolidSolnPhase::setToEquilState().

void setState_PY	(	doublereal	p,
		doublereal *	y
	)

inherited

Set the internally stored pressure (Pa) and mass fractions.

Note, the temperature is held constant during this operation. Note, the mass fractions are set first before the pressure is set. Setting the pressure may involve the solution of a nonlinear equation.

Parameters

p	Pressure (Pa)
y	Vector of mass fractions. Length is equal to m_kk.

Definition at line 256 of file ThermoPhase.cpp.

References Phase::setMassFractions(), and ThermoPhase::setPressure().

void setState_HP	(	doublereal	h,
		doublereal	p,
		doublereal	tol = `1.e-4`
	)

virtualinherited

Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.

Parameters

h	Specific enthalpy (J/kg)
p	Pressure (Pa)
tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 263 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

Referenced by FlowReactor::updateState(), and ConstPressureReactor::updateState().

void setState_UV	(	doublereal	u,
		doublereal	v,
		doublereal	tol = `1.e-4`
	)

virtualinherited

Set the specific internal energy (J/kg) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific internal energy and specific volume have the value of the input parameters.

Parameters

u	specific internal energy (J/kg)
v	specific volume (m^3/kg).
tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 270 of file ThermoPhase.cpp.

References ThermoPhase::setState_HPorUV().

Referenced by Reactor::updateState().

void setState_SP	(	doublereal	s,
		doublereal	p,
		doublereal	tol = `1.e-4`
	)

virtualinherited

Set the specific entropy (J/kg/K) and pressure (Pa).

This function fixes the internal state of the phase so that the specific entropy and the pressure have the value of the input parameters.

Parameters

s	specific entropy (J/kg/K)
p	specific pressure (Pa).
tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 546 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

void setState_SV	(	doublereal	s,
		doublereal	v,
		doublereal	tol = `1.e-4`
	)

virtualinherited

Set the specific entropy (J/kg/K) and specific volume (m^3/kg).

This function fixes the internal state of the phase so that the specific entropy and specific volume have the value of the input parameters.

Parameters

s	specific entropy (J/kg/K)
v	specific volume (m^3/kg).
tol	Optional parameter setting the tolerance of the calculation. Defaults to 1.0E-4

Reimplemented in SingleSpeciesTP, and PureFluidPhase.

Definition at line 553 of file ThermoPhase.cpp.

References ThermoPhase::setState_SPorSV().

void setElementPotentials ( const vector_fp & lambda )

inherited

Stores the element potentials in the ThermoPhase object.

Called by function 'equilibrate' in ChemEquil.h to transfer the element potentials to this object after every successful equilibration routine. The element potentials are stored in their dimensionless forms, calculated by dividing by RT.

Parameters

lambda Input vector containing the element potentials. Length = nElements. Units are Joules/kmol.

Definition at line 1106 of file ThermoPhase.cpp.

References Cantera::GasConstant, ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, Phase::nElements(), and Phase::temperature().

Referenced by Cantera::equilibrate(), ChemEquil::equilibrate(), and Cantera::vcs_equilibrate().

bool getElementPotentials ( doublereal * lambda ) const

inherited

Returns the element potentials stored in the ThermoPhase object.

Returns the stored element potentials. The element potentials are retrieved from their stored dimensionless forms by multiplying by RT.

Parameters

lambda Output vector containing the element potentials. Length = nElements. Units are Joules/kmol.

Returns: bool indicating whether there are any valid stored element potentials. The calling routine should check this bool. In the case that there aren't any, lambda is not touched.

Definition at line 1129 of file ThermoPhase.cpp.

References Cantera::GasConstant, ThermoPhase::m_hasElementPotentials, ThermoPhase::m_lambdaRRT, Phase::nElements(), and Phase::temperature().

Referenced by ChemEquil::equilibrate().

virtual doublereal critTemperature ( ) const

inlinevirtualinherited

Critical temperature (K).

Reimplemented in HMWSoln, IdealMolalSoln, RedlichKwongMFTP, PureFluidPhase, and WaterSSTP.

Definition at line 1236 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MixtureFugacityTP::calculatePsat(), MixtureFugacityTP::densityCalc(), MixtureFugacityTP::phaseState(), and MixtureFugacityTP::psatEst().

virtual doublereal critPressure ( ) const

inlinevirtualinherited

Critical pressure (Pa).

Reimplemented in HMWSoln, IdealMolalSoln, RedlichKwongMFTP, PureFluidPhase, and WaterSSTP.

Definition at line 1242 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MixtureFugacityTP::calculatePsat(), and MixtureFugacityTP::psatEst().

virtual doublereal critDensity ( ) const

inlinevirtualinherited

Critical density (kg/m3).

Reimplemented in HMWSoln, IdealMolalSoln, RedlichKwongMFTP, PureFluidPhase, and WaterSSTP.

Definition at line 1248 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by MixtureFugacityTP::densityCalc(), and MixtureFugacityTP::phaseState().

virtual doublereal satTemperature ( doublereal p ) const

inlinevirtualinherited

Return the saturation temperature given the pressure.

Parameters

p	Pressure (Pa)

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1267 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal satPressure ( doublereal t ) const

inlinevirtualinherited

Return the saturation pressure given the temperature.

Parameters

t	Temperature (Kelvin)

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, PureFluidPhase, and WaterSSTP.

Definition at line 1276 of file ThermoPhase.h.

References ThermoPhase::err().

virtual doublereal vaporFraction ( ) const

inlinevirtualinherited

Return the fraction of vapor at the current conditions.

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, PureFluidPhase, and WaterSSTP.

Definition at line 1282 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void setState_Tsat	(	doublereal	t,
		doublereal	x
	)

inlinevirtualinherited

Set the state to a saturated system at a particular temperature.

Parameters

t	Temperature (kelvin)
x	Fraction of vapor

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1292 of file ThermoPhase.h.

References ThermoPhase::err().

virtual void setState_Psat	(	doublereal	p,
		doublereal	x
	)

inlinevirtualinherited

Set the state to a saturated system at a particular pressure.

Parameters

p	Pressure (Pa)
x	Fraction of vapor

Reimplemented in HMWSoln, DebyeHuckel, SingleSpeciesTP, and PureFluidPhase.

Definition at line 1301 of file ThermoPhase.h.

References ThermoPhase::err().

void saveSpeciesData	(	const size_t	k,
		const XML_Node *const	data
	)

inherited

Store a reference pointer to the XML tree containing the species data for this phase.

The following methods are used in the process of constructing the phase and setting its parameters from a specification in an input file. They are not normally used in application programs. To see how they are used, see files importCTML.cpp and ThermoFactory.cpp.

This is used to access data needed to construct transport manager later.

Parameters

k	Species index
data	Pointer to the XML_Node data containing information about the species in the phase.

Definition at line 1050 of file ThermoPhase.cpp.

References ThermoPhase::m_speciesData.

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

const std::vector< const XML_Node * > & speciesData ( ) const

inherited

Return a pointer to the vector of XML nodes containing the species data for this phase.

Definition at line 1060 of file ThermoPhase.cpp.

References Phase::m_kk, and ThermoPhase::m_speciesData.

Referenced by MineralEQ3::initThermoXML(), DebyeHuckel::initThermoXML(), TransportFactory::initTransport(), LatticeSolidPhase::installSlavePhases(), and TransportFactory::setupLiquidTransport().

void setSpeciesThermo ( SpeciesThermo * spthermo )

inherited

Install a species thermodynamic property manager.

The species thermodynamic property manager computes properties of the pure species for use in constructing solution properties. It is meant for internal use, and some classes derived from ThermoPhase may not use any species thermodynamic property manager. This method is called by function importPhase() in importCTML.cpp.

Parameters

spthermo input pointer to the species thermodynamic property manager.

Definition at line 886 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), Cantera::importPhase(), LatticeSolidPhase::installSlavePhases(), and VPSSMgrFactory::newVPSSMgr().

SpeciesThermo & speciesThermo ( int k = -1 )

virtualinherited

Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.

Parameters

k	Speices id. The default is -1, meaning return the default

Reimplemented in LatticeSolidPhase.

Definition at line 904 of file ThermoPhase.cpp.

References ThermoPhase::m_spthermo.

Referenced by PDSS_ConstVol::constructPDSSXML(), PDSS_SSVol::constructPDSSXML(), PDSS_ConstVol::initThermo(), PDSS_IdealGas::initThermo(), PDSS_IonsFromNeutral::initThermo(), PDSS_SSVol::initThermo(), VPSSMgrFactory::newVPSSMgr(), and PDSS::PDSS().

void initThermoFile	(	std::string	inputFile,
		std::string	id
	)

virtualinherited

Initialization of a ThermoPhase object using an ctml file.

This routine is a precursor to initThermoXML(XML_Node*) routine, which does most of the work. Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state.

Parameters

inputFile	XML file containing the description of the phase
id	Optional parameter identifying the name of the phase. If none is given, the first XML phase element encountered will be used.

Definition at line 928 of file ThermoPhase.cpp.

References XML_Node::build(), XML_Node::copy(), Cantera::findInputFile(), Cantera::findXMLPhase(), ThermoPhase::initThermoXML(), and Phase::xml().

void initThermoXML	(	XML_Node &	phaseNode,
		std::string	id
	)

virtualinherited

Import and initialize a ThermoPhase object using an XML tree.

Here we read extra information about the XML description of a phase. Regular information about elements and species and their reference state thermodynamic information have already been read at this point. For example, we do not need to call this function for ideal gas equations of state. This function is called from importPhase() after the elements and the species are initialized with default ideal solution level data.

The default implementation in ThermoPhase calls the virtual function initThermo() and then sets the "state" of the phase by looking for an XML element named "state", and then interpreting its contents by calling the virtual function setStateFromXML().

Parameters

phaseNode	This object must be the phase node of a complete XML tree description of the phase, including all of the species data. In other words while "phase" must point to an XML phase object, it must have sibling nodes "speciesData" that describe the species in the phase.
id	ID of the phase. If nonnull, a check is done to see if phaseNode is pointing to the phase with the correct id.

Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, LatticePhase, IdealMolalSoln, MolalityVPSSTP, MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, MixtureFugacityTP, IonsFromNeutralVPSSTP, FixedChemPotSSTP, electrodeElectron, VPStandardStateTP, RedlichKwongMFTP, MineralEQ3, MetalSHEelectrons, WaterSSTP, StoichSubstanceSSTP, MolarityIonicVPSSTP, IdealSolnGasVPSS, and PseudoBinaryVPSSTP.

Definition at line 979 of file ThermoPhase.cpp.

References XML_Node::child(), XML_Node::hasChild(), ThermoPhase::setReferenceComposition(), and ThermoPhase::setStateFromXML().

Referenced by Cantera::importPhase(), ThermoPhase::initThermoFile(), StoichSubstanceSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), VPStandardStateTP::initThermoXML(), electrodeElectron::initThermoXML(), FixedChemPotSSTP::initThermoXML(), MixtureFugacityTP::initThermoXML(), LatticePhase::initThermoXML(), and IdealSolidSolnPhase::initThermoXML().

void installSlavePhases ( Cantera::XML_Node * phaseNode )

virtualinherited

Add in species from Slave phases.

This hook is used for cSS_CONVENTION_SLAVE phases

Parameters

phaseNode XML Element for the phase

Reimplemented in LatticeSolidPhase.

Definition at line 1045 of file ThermoPhase.cpp.

Referenced by Cantera::importPhase().

virtual void setParameters	(	int	n,
		doublereal *const	c
	)

inlinevirtualinherited

Set the equation of state parameters.

The number and meaning of these depends on the subclass.

Parameters

n	number of parameters
c	array of n coefficients

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, SingleSpeciesTP, FixedChemPotSSTP, electrodeElectron, MineralEQ3, MetalSHEelectrons, StoichSubstanceSSTP, StoichSubstance, ConstDensityThermo, and SurfPhase.

Definition at line 1451 of file ThermoPhase.h.

virtual void getParameters	(	int &	n,
		doublereal *const	c
	)		const

inlinevirtualinherited

Get the equation of state parameters in a vector.

The number and meaning of these depends on the subclass.

Parameters

n	number of parameters
c	array of n coefficients

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, SingleSpeciesTP, FixedChemPotSSTP, MineralEQ3, MetalSHEelectrons, StoichSubstanceSSTP, StoichSubstance, and ConstDensityThermo.

Definition at line 1462 of file ThermoPhase.h.

virtual void setParametersFromXML ( const XML_Node & eosdata )

inlinevirtualinherited

Set equation of state parameter values from XML entries.

This method is called by function importPhase() in file importCTML.cpp when processing a phase definition in an input file. It should be overloaded in subclasses to set any parameters that are specific to that particular phase model. Note, this method is called before the phase is initialized with elements and/or species.

Parameters

eosdata An XML_Node object corresponding to the "thermo" entry for this phase in the input file.

Reimplemented in HMWSoln, DebyeHuckel, LatticePhase, IdealMolalSoln, SingleSpeciesTP, LatticeSolidPhase, FixedChemPotSSTP, MineralEQ3, electrodeElectron, MetalSHEelectrons, PureFluidPhase, VPStandardStateTP, StoichSubstanceSSTP, WaterSSTP, RedlichKwongMFTP, ConstDensityThermo, StoichSubstance, SurfPhase, IdealSolnGasVPSS, MetalPhase, EdgePhase, and SemiconductorPhase.

Definition at line 1478 of file ThermoPhase.h.

Referenced by Cantera::importPhase(), and RedlichKwongMFTP::setParametersFromXML().

void setStateFromXML ( const XML_Node & state )

virtualinherited

Set the initial state of the phase to the conditions specified in the state XML element.

This method sets the temperature, pressure, and mole fraction vector to a set default value.

Parameters

state AN XML_Node object corresponding to the "state" entry for this phase in the input file.

Reimplemented in MolalityVPSSTP, MixtureFugacityTP, and SurfPhase.

Definition at line 1072 of file ThermoPhase.cpp.

References ctml::getChildValue(), ctml::getFloat(), XML_Node::hasChild(), Phase::setDensity(), Phase::setMassFractionsByName(), Phase::setMoleFractionsByName(), ThermoPhase::setPressure(), and Phase::setTemperature().

Referenced by ThermoPhase::initThermoXML(), and MolalityVPSSTP::setStateFromXML().

virtual void getdlnActCoeffds	(	const doublereal	dTds,
		const doublereal *const	dXds,
		doublereal *	dlnActCoeffds
	)		const

inlinevirtualinherited

Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.

Parameters

dTds	Input of temperature change along the path
dXds	Input vector of changes in mole fraction along the path. length = m_kk Along the path length it must be the case that the mole fractions sum to one.
dlnActCoeffds	Output vector of the directional derivatives of the log Activity Coefficients along the path. length = m_kk units are 1/units(s). if s is a physical coordinate then the units are 1/m.

Reimplemented in MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, and IonsFromNeutralVPSSTP.

Definition at line 1511 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::getdlnActCoeffds(), and LiquidTransport::update_Grad_lnAC().

virtual void getdlnActCoeffdlnX_diag ( doublereal * dlnActCoeffdlnX_diag ) const

inlinevirtualinherited

Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.

This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the mole fraction variable that represents the standard state. This quantity is to be used in conjunction with derivatives of that mole fraction variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

dlnActCoeffdlnX_diag Output vector of derivatives of the log Activity Coefficients wrt the mole fractions. length = m_kk

Reimplemented in MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, and IonsFromNeutralVPSSTP.

Definition at line 1533 of file ThermoPhase.h.

References ThermoPhase::err().

Referenced by IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnX_diag().

virtual void getdlnActCoeffdlnN_diag ( doublereal * dlnActCoeffdlnN_diag ) const

inlinevirtualinherited

Get the array of log species mole number derivatives of the log activity coefficients.

This function is a virtual method. For ideal mixtures (unity activity coefficients), this can return zero. Implementations should take the derivative of the logarithm of the activity coefficient with respect to the logarithm of the concentration-like variable (i.e. moles) that represents the standard state. This quantity is to be used in conjunction with derivatives of that species mole number variable when the derivative of the chemical potential is taken.

units = dimensionless

Parameters

dlnActCoeffdlnN_diag Output vector of derivatives of the log Activity Coefficients. length = m_kk

Reimplemented in MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, IonsFromNeutralVPSSTP, MixtureFugacityTP, and VPStandardStateTP.

Definition at line 1554 of file ThermoPhase.h.

References ThermoPhase::err().

void getdlnActCoeffdlnN	(	const size_t	ld,
		doublereal *const	dlnActCoeffdlnN
	)

virtualinherited

Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.

Implementations should take the derivative of the logarithm of the activity coefficient with respect to a species log mole number (with all other species mole numbers held constant). The default treatment in the ThermoPhase object is to set this vector to zero.

units = 1 / kmol

dlnActCoeffdlnN[ ld * k + m] will contain the derivative of log act_coeff for the m^th species with respect to the number of moles of the k^th species.

\[ \frac{d \ln(\gamma_m) }{d \ln( n_k ) }\Bigg|_{n_i} \]

Parameters

ld	Number of rows in the matrix
dlnActCoeffdlnN	Output vector of derivatives of the log Activity Coefficients. length = m_kk * m_kk

Reimplemented in MolalityVPSSTP, MixedSolventElectrolyte, MargulesVPSSTP, RedlichKisterVPSSTP, PhaseCombo_Interaction, IonsFromNeutralVPSSTP, and GibbsExcessVPSSTP.

Definition at line 1158 of file ThermoPhase.cpp.

References Phase::m_kk.

Referenced by vcs_VolPhase::_updateLnActCoeffJac().

std::string report ( bool show_thermo = true ) const

virtualinherited

returns a summary of the state of the phase as a string

Parameters

show_thermo If true, extra information is printed out about the thermodynamic state of the system.

Reimplemented in MolalityVPSSTP, PureFluidPhase, MolarityIonicVPSSTP, and PseudoBinaryVPSSTP.

Definition at line 1243 of file ThermoPhase.cpp.

References ThermoPhase::cp_mass(), ThermoPhase::cp_mole(), ThermoPhase::cv_mass(), ThermoPhase::cv_mole(), Phase::density(), ThermoPhase::electricPotential(), ThermoPhase::enthalpy_mass(), ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mass(), ThermoPhase::entropy_mole(), ThermoPhase::err(), Cantera::GasConstant, ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::meanMolecularWeight(), Phase::name(), Phase::nSpecies(), ThermoPhase::pressure(), CanteraError::save(), Cantera::SmallNumber, Phase::speciesName(), and Phase::temperature().

Referenced by Cantera::operator<<(), and Cantera::report().

void reportCSV ( std::ofstream & csvFile ) const

virtualinherited

returns a summary of the state of the phase to a comma separated file

Parameters

csvFile ofstream file to print comma separated data for the phase

Reimplemented in MolalityVPSSTP, and PureFluidPhase.

Definition at line 1350 of file ThermoPhase.cpp.

References ThermoPhase::cp_mass(), ThermoPhase::cp_mole(), ThermoPhase::cv_mass(), ThermoPhase::cv_mole(), Phase::density(), ThermoPhase::electricPotential(), ThermoPhase::enthalpy_mass(), ThermoPhase::enthalpy_mole(), ThermoPhase::entropy_mass(), ThermoPhase::entropy_mole(), ThermoPhase::err(), ThermoPhase::getActivities(), ThermoPhase::getActivityCoefficients(), ThermoPhase::getChemPotentials(), Phase::getMassFractions(), Phase::getMoleFractions(), ThermoPhase::getPartialMolarCp(), ThermoPhase::getPartialMolarEnthalpies(), ThermoPhase::getPartialMolarEntropies(), ThermoPhase::getPartialMolarIntEnergies(), ThermoPhase::getPartialMolarVolumes(), ThermoPhase::gibbs_mass(), ThermoPhase::gibbs_mole(), ThermoPhase::intEnergy_mass(), ThermoPhase::intEnergy_mole(), Phase::meanMolecularWeight(), Phase::name(), Phase::nSpecies(), ThermoPhase::pressure(), CanteraError::save(), Cantera::SmallNumber, Phase::speciesName(), and Phase::temperature().

XML_Node & xml ( )

inherited

Returns a reference to the XML_Node stored for 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 125 of file Phase.cpp.

References Phase::m_xml.

std::string id ( ) const

inherited

Return the string id for the phase.

Definition at line 130 of file Phase.cpp.

References Phase::m_id.

Referenced by Kinetics::assignShallowPointers(), Cantera::equilibrate(), Cantera::getEfficiencies(), Cantera::importPhase(), LatticeSolidPhase::installSlavePhases(), Kinetics::kineticsSpeciesIndex(), MultiPhase::phaseIndex(), MultiPhase::phaseName(), solveProb::print_header(), RedlichKwongMFTP::RedlichKwongMFTP(), Phase::setID(), LatticeSolidPhase::setParametersFromXML(), vcs_VolPhase::transferElementsFM(), and Cantera::vcs_equilibrate().

void setID ( std::string id )

inherited

Set the string id for the phase.

Parameters

id	String id of the phase

Definition at line 135 of file Phase.cpp.

References Phase::id(), and Phase::m_id.

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

std::string name ( ) const

inherited

Return the name of the phase.

Definition at line 140 of file Phase.cpp.

References Phase::m_name.

Referenced by Cantera::operator<<(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), vcs_MultiPhaseEquil::reportCSV(), MolalityVPSSTP::reportCSV(), and ThermoPhase::reportCSV().

void setName ( std::string nm )

inherited

Sets the string name for the phase.

Parameters

nm	String name of the phase

Definition at line 145 of file Phase.cpp.

References Phase::m_name.

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

string elementName ( size_t m ) const

inherited

Name of the element with index m.

Parameters

m	Element index.

Definition at line 169 of file Phase.cpp.

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

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

size_t elementIndex ( std::string name ) const

inherited

Return the index of element named 'name'.

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

Parameters

name	Name of the element

Definition at line 175 of file Phase.cpp.

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

Referenced by Phase::addUniqueElementAfterFreeze(), MultiPhase::init(), WaterSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), Cantera::installSpecies(), Cantera::LookupGe(), and PDSS_HKFT::LookupGe().

const vector< string > & elementNames ( ) const

inherited

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

Definition at line 185 of file Phase.cpp.

References Phase::m_elementNames.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), and IonsFromNeutralVPSSTP::initThermoXML().

doublereal atomicWeight ( size_t m ) const

inherited

Atomic weight of element m.

Parameters

m	Element index

Definition at line 190 of file Phase.cpp.

References Phase::m_atomicWeights.

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

doublereal entropyElement298 ( size_t m ) const

inherited

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

Parameters

m	Element index

Definition at line 195 of file Phase.cpp.

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

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

int atomicNumber ( size_t m ) const

inherited

Atomic number of element m.

Parameters

m	Element index

Definition at line 209 of file Phase.cpp.

References Phase::m_atomicNumbers.

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

int elementType ( size_t m ) const

inherited

Return the element constraint type Possible types include:

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

The default is CT_ELEM_TYPE_ABSPOS.

Parameters

m	Element index

Returns: Returns the element type

Definition at line 214 of file Phase.cpp.

References Phase::m_elem_type.

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

int changeElementType	(	int	m,
		int	elem_type
	)

inherited

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

Parameters

m	Element index
elem_type	New elem type to be assigned

Returns: Returns the old element type

Definition at line 219 of file Phase.cpp.

References Phase::m_elem_type.

const vector_fp & atomicWeights ( ) const

inherited

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

Definition at line 204 of file Phase.cpp.

References Phase::m_atomicWeights.

Referenced by LatticeSolidPhase::installSlavePhases().

size_t nElements ( ) const

inherited

void checkElementIndex ( size_t m ) const

inherited

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

Definition at line 155 of file Phase.cpp.

References Phase::m_mm.

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

void checkElementArraySize ( size_t mm ) const

inherited

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 162 of file Phase.cpp.

References Phase::m_mm.

doublereal nAtoms	(	size_t	k,
		size_t	m
	)		const

inherited

Number of atoms of element m in species k.

Parameters

k	species index
m	element index

Definition at line 226 of file Phase.cpp.

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

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

void getAtoms	(	size_t	k,
		double *	atomArray
	)		const

inherited

Get a vector containing the atomic composition of species k.

Parameters

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

Definition at line 233 of file Phase.cpp.

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

Referenced by LatticeSolidPhase::installSlavePhases().

size_t speciesIndex ( std::string name ) const

inherited

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

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

Parameters

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

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

Definition at line 240 of file Phase.cpp.

References Phase::m_id, Phase::m_kk, Phase::m_name, Phase::m_speciesNames, Cantera::npos, and Cantera::parseSpeciesName().

Referenced by PDSS_IonsFromNeutral::constructPDSSXML(), TransportFactory::getLiquidInteractionsTransportData(), TransportFactory::getLiquidSpeciesTransportData(), Cantera::getStick(), HMWSoln::HMWSoln(), Cantera::importSolution(), LiquidTranInteraction::init(), DebyeHuckel::initThermoXML(), FlowDevice::install(), Kinetics::kineticsSpeciesIndex(), MargulesVPSSTP::MargulesVPSSTP(), Phase::massFraction(), MixedSolventElectrolyte::MixedSolventElectrolyte(), Phase::moleFraction(), PhaseCombo_Interaction::PhaseCombo_Interaction(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), RedlichKwongMFTP::readXMLCrossFluid(), RedlichKwongMFTP::readXMLPureFluid(), RedlichKisterVPSSTP::RedlichKisterVPSSTP(), MolalityVPSSTP::report(), MolalityVPSSTP::reportCSV(), and Kinetics::speciesPhase().

string speciesName ( size_t k ) const

inherited

Name of the species with index k.

Parameters

k	index of the species

Definition at line 257 of file Phase.cpp.

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

Referenced by StFlow::componentName(), ReactingSurf1D::componentName(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), MolalityVPSSTP::findCLMIndex(), TransportFactory::fitProperties(), AqueousTransport::getLiquidTransportData(), Phase::getMoleFractionsByName(), Cantera::importSolution(), MultiPhase::init(), ChemEquil::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), IdealMolalSoln::initThermoXML(), DebyeHuckel::initThermoXML(), FlowDevice::install(), LatticeSolidPhase::installSlavePhases(), Kinetics::kineticsSpeciesName(), solveProb::print_header(), HMWSoln::printCoeffs(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), vcs_MultiPhaseEquil::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), StFlow::save(), SurfPhase::setCoveragesByName(), ChemEquil::setInitialMoles(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), Inlet1D::showSolution(), ReactingSurf1D::showSolution(), Phase::speciesSPName(), and ChemEquil::update().

std::string speciesSPName ( int k ) const

inherited

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

Parameters

k	Species index within the phase

Returns: The "phaseName:speciesName" string

Definition at line 282 of file Phase.cpp.

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

const vector< string > & speciesNames ( ) const

inherited

Return a const reference to the vector of species names.

Definition at line 263 of file Phase.cpp.

References Phase::m_speciesNames.

Referenced by PDSS_ConstVol::constructPDSSFile(), PDSS_HKFT::constructPDSSFile(), PDSS_IonsFromNeutral::constructPDSSFile(), PDSS_SSVol::constructPDSSFile(), VPSSMgr_ConstVol::initThermoXML(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_Water_HKFT::initThermoXML(), IdealMolalSoln::initThermoXML(), LatticePhase::initThermoXML(), IdealSolidSolnPhase::initThermoXML(), DebyeHuckel::initThermoXML(), TransportFactory::setupLiquidTransport(), and TransportFactory::setupMM().

size_t nSpecies ( ) const

inlineinherited

Returns the number of species in the phase.

Definition at line 252 of file Phase.h.

References Phase::m_kk.

Referenced by MultiPhase::addPhase(), InterfaceKinetics::applyButlerVolmerCorrection(), Kinetics::assignShallowPointers(), MultiPhase::calcElemAbundances(), Phase::chargeDensity(), MultiPhaseEquil::computeReactionSteps(), PDSS_IonsFromNeutral::constructPDSSXML(), RedlichKisterVPSSTP::cp_mole(), MargulesVPSSTP::cp_mole(), MixedSolventElectrolyte::cp_mole(), PhaseCombo_Interaction::cp_mole(), SolidTransport::electricalConductivity(), RedlichKisterVPSSTP::enthalpy_mole(), MargulesVPSSTP::enthalpy_mole(), MixedSolventElectrolyte::enthalpy_mole(), PhaseCombo_Interaction::enthalpy_mole(), RedlichKisterVPSSTP::entropy_mole(), MargulesVPSSTP::entropy_mole(), MixedSolventElectrolyte::entropy_mole(), PhaseCombo_Interaction::entropy_mole(), ChemEquil::equilibrate(), vcs_MultiPhaseEquil::equilibrate_TP(), ChemEquil::estimateElementPotentials(), ThermoPhase::getActivities(), MetalPhase::getActivityConcentrations(), MetalPhase::getChemPotentials(), IonsFromNeutralVPSSTP::getdlnActCoeffds(), MetalPhase::getEnthalpy_RT(), MetalPhase::getEntropy_R(), AqueousKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), MultiTransport::getMassFluxes(), LTI_Pairwise_Interaction::getMatrixTransProp(), LTI_StefanMaxwell_PPN::getMatrixTransProp(), SolidTransport::getMixDiffCoeffs(), LTI_MoleFracs::getMixTransProp(), LTI_MassFracs::getMixTransProp(), LTI_Log_MoleFracs::getMixTransProp(), LTI_Pairwise_Interaction::getMixTransProp(), LTI_StefanMaxwell_PPN::getMixTransProp(), LTI_MoleFracs_ExpT::getMixTransProp(), SolidTransport::getMobilities(), MultiTransport::getMolarFluxes(), Phase::getMoleFractionsByName(), MultiPhase::getMoles(), MetalPhase::getStandardChemPotentials(), ImplicitSurfChem::ImplicitSurfChem(), Cantera::importSolution(), LiquidTranInteraction::init(), MultiPhase::init(), AqueousKinetics::init(), GasKinetics::init(), InterfaceKinetics::init(), GasTransport::initGas(), ChemEquil::initialize(), DustyGasTransport::initialize(), PseudoBinaryVPSSTP::initLengths(), IdealSolnGasVPSS::initLengths(), MolarityIonicVPSSTP::initLengths(), GibbsExcessVPSSTP::initLengths(), VPStandardStateTP::initLengths(), IonsFromNeutralVPSSTP::initLengths(), MixtureFugacityTP::initLengths(), VPSSMgr::initLengths(), PhaseCombo_Interaction::initLengths(), RedlichKisterVPSSTP::initLengths(), MargulesVPSSTP::initLengths(), MixedSolventElectrolyte::initLengths(), MolalityVPSSTP::initLengths(), IdealMolalSoln::initLengths(), IdealSolidSolnPhase::initLengths(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), LatticeSolidPhase::initThermo(), SingleSpeciesTP::initThermo(), LatticePhase::initThermo(), FlowDevice::install(), rxninfo::installReaction(), LatticeSolidPhase::installSlavePhases(), Kinetics::nTotalSpecies(), solveProb::print_header(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), vcs_MultiPhaseEquil::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), Phase::restoreState(), IonsFromNeutralVPSSTP::s_update_dlnActCoeff_dlnN(), Phase::saveState(), Kinetics::selectPhase(), ImplicitSurfChem::setConcSpecies(), SurfPhase::setCoveragesByName(), Phase::setMassFractionsByName(), MolalityVPSSTP::setMolalitiesByName(), Phase::setMoleFractionsByName(), MultiPhase::setMoles(), SolidTransport::setParameters(), MultiPhase::setPhaseMoleFractions(), vcs_VolPhase::setPtrThermoPhase(), ThermoPhase::setState_TPX(), ThermoPhase::setState_TPY(), Transport::setThermo(), ReactorBase::setThermoMgr(), TransportFactory::setupLiquidTransport(), TransportFactory::setupMM(), Inlet1D::showSolution(), solveSP::solveSP(), StFlow::StFlow(), vcs_VolPhase::transferElementsFM(), AqueousKinetics::updateKc(), InterfaceKinetics::updateKc(), ConstPressureReactor::updateState(), Reactor::updateState(), and MultiPhase::uploadMoleFractionsFromPhases().

void checkSpeciesIndex ( size_t k ) const

inherited

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

Definition at line 268 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

inherited

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 275 of file Phase.cpp.

References Phase::m_kk.

void saveState ( vector_fp & state ) const

inherited

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

Parameters

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

Definition at line 288 of file Phase.cpp.

References Phase::nSpecies().

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

void saveState	(	size_t	lenstate,
		doublereal *	state
	)		const

inherited

Write to array 'state' the current internal state.

Parameters

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

Definition at line 293 of file Phase.cpp.

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

void restoreState ( const vector_fp & state )

inherited

Restore a state saved on a previous call to saveState.

Parameters

state State vector containing the previously saved state.

Definition at line 300 of file Phase.cpp.

Referenced by ChemEquil::equilibrate(), ChemEquil::estimateEP_Brinkley(), MultiTransport::getMassFluxes(), FlowReactor::initialize(), ConstPressureReactor::initialize(), Reactor::initialize(), and TransportFactory::newTransport().

void restoreState	(	size_t	lenstate,
		const doublereal *	state
	)

inherited

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

Parameters

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

Definition at line 305 of file Phase.cpp.

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

void setMoleFractionsByName ( compositionMap & xMap )

inherited

Set the species mole fractions by name.

@param xMap map from species names to mole fraction values.

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

Definition at line 362 of file Phase.cpp.

References Phase::nSpecies(), Phase::setMoleFractions(), and Phase::speciesName().

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

void setMoleFractionsByName ( const std::string & x )

inherited

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

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

Parameters

x	string x in the form of a composition map

Definition at line 376 of file Phase.cpp.

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

void setMassFractionsByName ( compositionMap & yMap )

inherited

Set the species mass fractions by name.

@param yMap map from species names to mass fraction values.

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

Definition at line 416 of file Phase.cpp.

References Phase::nSpecies(), Phase::setMassFractions(), and Phase::speciesName().

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

void setMassFractionsByName ( const std::string & x )

inherited

Set the species mass fractions by name.

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

Parameters

x	String containing a composition map

Definition at line 430 of file Phase.cpp.

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

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

inherited

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

Parameters

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

Definition at line 441 of file Phase.cpp.

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

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

inherited

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

Parameters

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

Definition at line 455 of file Phase.cpp.

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

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

inherited

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

Parameters

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

Definition at line 462 of file Phase.cpp.

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

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

inherited

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

Parameters

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

Definition at line 469 of file Phase.cpp.

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

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

inherited

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

Parameters

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

Definition at line 448 of file Phase.cpp.

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

void setState_TR	(	doublereal	t,
		doublereal	rho
	)

inherited

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

Parameters

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

Definition at line 476 of file Phase.cpp.

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

Referenced by PureFluidPhase::setState_HP(), PureFluidPhase::setState_SP(), PureFluidPhase::setState_SV(), PDSS_IonsFromNeutral::setState_TR(), and PureFluidPhase::setState_UV().

void setState_TX	(	doublereal	t,
		doublereal *	x
	)

inherited

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

Parameters

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

Definition at line 482 of file Phase.cpp.

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

void setState_TY	(	doublereal	t,
		doublereal *	y
	)

inherited

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

Parameters

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

Definition at line 488 of file Phase.cpp.

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

void setState_RX	(	doublereal	rho,
		doublereal *	x
	)

inherited

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

Parameters

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

Definition at line 494 of file Phase.cpp.

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

void setState_RY	(	doublereal	rho,
		doublereal *	y
	)

inherited

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

Parameters

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

Definition at line 500 of file Phase.cpp.

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

doublereal molecularWeight ( size_t k ) const

inherited

Molecular weight of species k.

Parameters

k	index of species `k`

Returns: Returns the molecular weight of species k.

Definition at line 506 of file Phase.cpp.

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

Referenced by VPSSMgr_Water_ConstVol::_updateRefStateThermo(), VPSSMgr_Water_HKFT::_updateRefStateThermo(), VPSSMgr_Water_ConstVol::_updateStandardStateThermo(), VPSSMgr_Water_HKFT::_updateStandardStateThermo(), SingleSpeciesTP::cv_mole(), SingleSpeciesTP::getPartialMolarVolumes(), SingleSpeciesTP::getStandardVolumes(), VPSSMgr_Water_ConstVol::getStandardVolumes_ref(), PDSS::initThermo(), VPSSMgr_Water_ConstVol::initThermoXML(), VPSSMgr_Water_HKFT::initThermoXML(), PDSS_ConstVol::initThermoXML(), MineralEQ3::initThermoXML(), PDSS_SSVol::initThermoXML(), Phase::molarMass(), MolalityVPSSTP::setSolvent(), HMWSoln::speciesMolarVolume(), and LiquidTransport::stefan_maxwell_solve().

doublereal molarMass ( size_t k ) const

inlineinherited

Return the Molar mass of species k Alternate name for molecular weight.

@param k  index for species
@return   Return the molar mass of species k kg/kmol.

Deprecated:: use molecularWeight instead

Definition at line 388 of file Phase.h.

References Phase::molecularWeight().

void getMolecularWeights ( vector_fp & weights ) const

inherited

Copy the vector of molecular weights into vector weights.

Parameters

weights Output vector of molecular weights (kg/kmol)

Definition at line 512 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights	(	int	iwt,
		doublereal *	weights
	)		const

inherited

Copy the vector of molecular weights into array weights.

@param iwt      Unused.
@param weights  Output array of molecular weights (kg/kmol)

Deprecated:

Definition at line 521 of file Phase.cpp.

References Phase::molecularWeights().

void getMolecularWeights ( doublereal * weights ) const

inherited

Copy the vector of molecular weights into array weights.

Parameters

weights Output array of molecular weights (kg/kmol)

Definition at line 527 of file Phase.cpp.

References Phase::molecularWeights().

const vector_fp & molecularWeights ( ) const

inherited

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

units = kg / kmol

Definition at line 533 of file Phase.cpp.

References Phase::m_molwts.

Referenced by ReactingSurf1D::eval(), Phase::freezeSpecies(), Phase::getMolecularWeights(), MixTransport::getSpeciesFluxes(), AqueousTransport::getSpeciesFluxesExt(), SimpleTransport::getSpeciesFluxesExt(), Cantera::getStick(), GasTransport::initGas(), DustyGasTransport::initialize(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), AqueousTransport::initLiquid(), TransportFactory::setupLiquidTransport(), TransportFactory::setupMM(), AqueousTransport::stefan_maxwell_solve(), LiquidTransport::stefan_maxwell_solve(), and StFlow::StFlow().

doublereal size ( size_t k ) const

inlineinherited

This routine returns the size of species k.

Parameters

k	index of the species

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

Definition at line 413 of file Phase.h.

References Phase::m_speciesSize.

void getMoleFractionsByName ( compositionMap & x ) const

inherited

Get the mole fractions by name.

Parameters

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

Definition at line 538 of file Phase.cpp.

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

doublereal moleFraction ( size_t k ) const

inherited

Return the mole fraction of a single species.

Parameters

k	species index

Returns: Mole fraction of the species

Definition at line 552 of file Phase.cpp.

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

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

doublereal moleFraction ( std::string name ) const

inherited

Return the mole fraction of a single species.

Parameters

name	String name of the species

Returns: Mole fraction of the species

Definition at line 558 of file Phase.cpp.

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

doublereal massFraction ( size_t k ) const

inherited

Return the mass fraction of a single species.

Parameters

k	species index

Returns: Mass fraction of the species

Definition at line 573 of file Phase.cpp.

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

doublereal massFraction ( std::string name ) const

inherited

Return the mass fraction of a single species.

Parameters

name	String name of the species

Returns: Mass Fraction of the species

Definition at line 579 of file Phase.cpp.

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

void getMoleFractions ( doublereal *const x ) const

inherited

Get the species mole fraction vector.

Parameters

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

Definition at line 547 of file Phase.cpp.

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

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

void setMoleFractions ( const doublereal *const x )

virtualinherited

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

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

Parameters

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

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

Definition at line 317 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, ckr::max(), and Phase::stateMFChangeCalc().

void setMoleFractions_NoNorm ( const doublereal *const x )

virtualinherited

Set the mole fractions to the specified values without normalizing.

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

Parameters

x	Input vector of mole fractions. Length is m_kk.

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

Definition at line 350 of file Phase.cpp.

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

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

void getMassFractions ( doublereal *const y ) const

inherited

Get the species mass fractions.

Parameters

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

Definition at line 589 of file Phase.cpp.

References Phase::m_y.

Referenced by LTI_MassFracs::getMixTransProp(), Cantera::importSolution(), PureFluidPhase::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), ThermoPhase::reportCSV(), Phase::saveState(), Inlet1D::setMoleFractions(), OutletRes1D::setMoleFractions(), and LiquidTransport::update_C().

const doublereal* massFractions ( ) const

inlineinherited

Return a const pointer to the mass fraction array.

Definition at line 469 of file Phase.h.

References Phase::m_y.

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

void setMassFractions ( const doublereal *const y )

virtualinherited

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

@param[in] y Array of unnormalized mass fraction values. Length

must be greater than or equal to the number of species. The Ptate object will normalize this vector before storing its contents.

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

Definition at line 387 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_rmolwts, Phase::m_y, Phase::m_ym, ckr::max(), Cantera::scale(), and Phase::stateMFChangeCalc().

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

void setMassFractions_NoNorm ( const doublereal *const y )

virtualinherited

Set the mass fractions to the specified values without normalizing.

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

Parameters

y	Input vector of mass fractions. Length is m_kk.

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

Definition at line 403 of file Phase.cpp.

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

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

void getConcentrations ( doublereal *const c ) const

inherited

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

@param[out] c Array of species concentrations Length must be

greater than or equal to the number of species.

Definition at line 600 of file Phase.cpp.

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

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

doublereal concentration ( const size_t k ) const

inherited

Concentration of species k.

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

Parameters

k	Index of species

Definition at line 594 of file Phase.cpp.

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

void setConcentrations ( const doublereal *const conc )

virtualinherited

Set the concentrations to the specified values within the phase.

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

Parameters

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

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

Definition at line 605 of file Phase.cpp.

References Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_y, Phase::m_ym, ckr::max(), Phase::setDensity(), and Phase::stateMFChangeCalc().

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

const doublereal * moleFractdivMMW ( ) const

inherited

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 568 of file Phase.cpp.

References Phase::m_ym.

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

doublereal charge ( size_t k ) const

inherited

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

Parameters

k	species index

Definition at line 642 of file Phase.cpp.

References Phase::m_speciesCharge.

Referenced by InterfaceKinetics::applyButlerVolmerCorrection(), HMWSoln::calcMolalitiesCropped(), Phase::chargeDensity(), PDSS_HKFT::constructPDSSXML(), SolidTransport::electricalConductivity(), PureFluidPhase::getElectrochemPotentials(), PseudoBinaryVPSSTP::getElectrochemPotentials(), MolarityIonicVPSSTP::getElectrochemPotentials(), GibbsExcessVPSSTP::getElectrochemPotentials(), RedlichKisterVPSSTP::getElectrochemPotentials(), MargulesVPSSTP::getElectrochemPotentials(), ThermoPhase::getElectrochemPotentials(), MixedSolventElectrolyte::getElectrochemPotentials(), MolalityVPSSTP::getElectrochemPotentials(), PhaseCombo_Interaction::getElectrochemPotentials(), InterfaceKinetics::getEquilibriumConstants(), LiquidTransport::initLiquid(), SimpleTransport::initLiquid(), PDSS_HKFT::initThermo(), IonsFromNeutralVPSSTP::initThermoXML(), DebyeHuckel::initThermoXML(), LatticeSolidPhase::installSlavePhases(), HMWSoln::printCoeffs(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), HMWSoln::relative_molal_enthalpy(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), MolalityVPSSTP::setMolalitiesByName(), vcs_VolPhase::transferElementsFM(), and InterfaceKinetics::updateKc().

doublereal chargeDensity ( ) const

inherited

Charge density [C/m^3].

Definition at line 647 of file Phase.cpp.

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

size_t nDim ( ) const

inlineinherited

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

Definition at line 523 of file Phase.h.

References Phase::m_ndim.

Referenced by Kinetics::addPhase(), EdgeKinetics::finalize(), InterfaceKinetics::finalize(), IdealSolnGasVPSS::getUnitsStandardConc(), RedlichKwongMFTP::getUnitsStandardConc(), IdealMolalSoln::getUnitsStandardConc(), MolalityVPSSTP::getUnitsStandardConc(), IdealSolidSolnPhase::getUnitsStandardConc(), ThermoPhase::getUnitsStandardConc(), DebyeHuckel::getUnitsStandardConc(), and HMWSoln::getUnitsStandardConc().

void setNDim ( size_t ndim )

inlineinherited

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

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

Parameters

ndim	Input number of dimensions.

Definition at line 530 of file Phase.h.

References Phase::m_ndim.

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

doublereal temperature ( ) const

inlineinherited

Temperature (K).

Returns: The temperature of the phase

Definition at line 539 of file Phase.h.

References Phase::m_temp.

Referenced by ThermoPhase::_RT(), InterfaceKinetics::_update_rates_T(), MixtureFugacityTP::_updateReferenceStateThermo(), VPStandardStateTP::_updateStandardStateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), LatticeSolidPhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), IdealGasPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), DebyeHuckel::A_Debye_TP(), HMWSoln::A_Debye_TP(), MultiPhase::addPhase(), HMWSoln::ADebye_J(), HMWSoln::ADebye_L(), HMWSoln::ADebye_V(), InterfaceKinetics::applyButlerVolmerCorrection(), InterfaceKinetics::applyExchangeCurrentDensityFormulation(), IdealSolnGasVPSS::calcDensity(), MixtureFugacityTP::calculatePsat(), RedlichKwongMFTP::cp_mole(), SingleSpeciesTP::cv_mole(), HMWSoln::cv_mole(), DebyeHuckel::d2A_DebyedT2_TP(), HMWSoln::d2A_DebyedT2_TP(), DebyeHuckel::dA_DebyedP_TP(), HMWSoln::dA_DebyedP_TP(), DebyeHuckel::dA_DebyedT_TP(), HMWSoln::dA_DebyedT_TP(), WaterSSTP::dthermalExpansionCoeffdT(), IdealSolnGasVPSS::enthalpy_mole(), ConstDensityThermo::enthalpy_mole(), IdealSolidSolnPhase::enthalpy_mole(), LatticePhase::enthalpy_mole(), IdealGasPhase::enthalpy_mole(), ChemEquil::equilibrate(), ChemEquil::estimateElementPotentials(), ChemEquil::estimateEP_Brinkley(), FixedChemPotSSTP::FixedChemPotSSTP(), RedlichKwongMFTP::getActivityCoefficients(), ConstDensityThermo::getChemPotentials(), SurfPhase::getChemPotentials(), MolarityIonicVPSSTP::getChemPotentials(), IdealSolnGasVPSS::getChemPotentials(), IonsFromNeutralVPSSTP::getChemPotentials(), RedlichKwongMFTP::getChemPotentials(), RedlichKisterVPSSTP::getChemPotentials(), MargulesVPSSTP::getChemPotentials(), MixedSolventElectrolyte::getChemPotentials(), PhaseCombo_Interaction::getChemPotentials(), IdealSolidSolnPhase::getChemPotentials(), IdealMolalSoln::getChemPotentials(), IdealGasPhase::getChemPotentials(), LatticePhase::getChemPotentials(), DebyeHuckel::getChemPotentials(), HMWSoln::getChemPotentials(), StoichSubstance::getChemPotentials_RT(), SingleSpeciesTP::getChemPotentials_RT(), IdealSolidSolnPhase::getChemPotentials_RT(), WaterSSTP::getCp_R_ref(), AqueousKinetics::getDeltaSSEnthalpy(), GasKinetics::getDeltaSSEnthalpy(), InterfaceKinetics::getDeltaSSEnthalpy(), PhaseCombo_Interaction::getdlnActCoeffds(), MargulesVPSSTP::getdlnActCoeffds(), MixedSolventElectrolyte::getdlnActCoeffds(), ThermoPhase::getElementPotentials(), WaterSSTP::getEnthalpy_RT(), StoichSubstance::getEnthalpy_RT(), StoichSubstanceSSTP::getEnthalpy_RT(), MineralEQ3::getEnthalpy_RT(), SurfPhase::getEnthalpy_RT(), IdealSolidSolnPhase::getEnthalpy_RT(), LatticePhase::getEnthalpy_RT(), WaterSSTP::getEnthalpy_RT_ref(), PureFluidPhase::getEnthalpy_RT_ref(), WaterSSTP::getEntropy_R_ref(), PureFluidPhase::getEntropy_R_ref(), AqueousKinetics::getEquilibriumConstants(), GasKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), StoichSubstance::getGibbs_ref(), PureFluidPhase::getGibbs_ref(), SingleSpeciesTP::getGibbs_ref(), LatticeSolidPhase::getGibbs_ref(), IdealSolidSolnPhase::getGibbs_ref(), LatticePhase::getGibbs_ref(), WaterSSTP::getGibbs_RT(), StoichSubstance::getGibbs_RT(), SurfPhase::getGibbs_RT(), WaterSSTP::getGibbs_RT_ref(), PureFluidPhase::getGibbs_RT_ref(), StoichSubstanceSSTP::getIntEnergy_RT(), MineralEQ3::getIntEnergy_RT(), IdealSolidSolnPhase::getIntEnergy_RT(), StoichSubstanceSSTP::getIntEnergy_RT_ref(), MineralEQ3::getIntEnergy_RT_ref(), MetalSHEelectrons::getIntEnergy_RT_ref(), IdealSolidSolnPhase::getIntEnergy_RT_ref(), 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(), MolarityIonicVPSSTP::getPartialMolarCp(), RedlichKisterVPSSTP::getPartialMolarCp(), MargulesVPSSTP::getPartialMolarCp(), MixedSolventElectrolyte::getPartialMolarCp(), PhaseCombo_Interaction::getPartialMolarCp(), DebyeHuckel::getPartialMolarCp(), HMWSoln::getPartialMolarCp(), SurfPhase::getPartialMolarEnthalpies(), IdealSolnGasVPSS::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEnthalpies(), SingleSpeciesTP::getPartialMolarEnthalpies(), IonsFromNeutralVPSSTP::getPartialMolarEnthalpies(), RedlichKwongMFTP::getPartialMolarEnthalpies(), RedlichKisterVPSSTP::getPartialMolarEnthalpies(), MargulesVPSSTP::getPartialMolarEnthalpies(), MixedSolventElectrolyte::getPartialMolarEnthalpies(), PhaseCombo_Interaction::getPartialMolarEnthalpies(), IdealGasPhase::getPartialMolarEnthalpies(), IdealSolidSolnPhase::getPartialMolarEnthalpies(), LatticePhase::getPartialMolarEnthalpies(), DebyeHuckel::getPartialMolarEnthalpies(), HMWSoln::getPartialMolarEnthalpies(), MolarityIonicVPSSTP::getPartialMolarEntropies(), IonsFromNeutralVPSSTP::getPartialMolarEntropies(), RedlichKwongMFTP::getPartialMolarEntropies(), RedlichKisterVPSSTP::getPartialMolarEntropies(), MargulesVPSSTP::getPartialMolarEntropies(), MixedSolventElectrolyte::getPartialMolarEntropies(), PhaseCombo_Interaction::getPartialMolarEntropies(), DebyeHuckel::getPartialMolarEntropies(), HMWSoln::getPartialMolarEntropies(), IdealSolnGasVPSS::getPartialMolarIntEnergies(), SingleSpeciesTP::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarIntEnergies(), IdealGasPhase::getPartialMolarIntEnergies(), RedlichKwongMFTP::getPartialMolarVolumes(), MargulesVPSSTP::getPartialMolarVolumes(), MixedSolventElectrolyte::getPartialMolarVolumes(), PhaseCombo_Interaction::getPartialMolarVolumes(), DebyeHuckel::getPartialMolarVolumes(), HMWSoln::getPartialMolarVolumes(), SingleSpeciesTP::getPureGibbs(), LatticePhase::getPureGibbs(), LTPspecies_Arrhenius::getSpeciesTransProp(), LTPspecies_Poly::getSpeciesTransProp(), LTPspecies_ExpT::getSpeciesTransProp(), WaterSSTP::getStandardChemPotentials(), StoichSubstanceSSTP::getStandardChemPotentials(), MineralEQ3::getStandardChemPotentials(), MetalSHEelectrons::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), WaterSSTP::getStandardVolumes_ref(), IdealSolnGasVPSS::gibbs_mole(), ConstDensityThermo::gibbs_mole(), StoichSubstance::gibbs_mole(), RedlichKwongMFTP::gibbs_mole(), IdealSolidSolnPhase::gibbs_mole(), ThermoPhase::gibbs_mole(), LatticePhase::gibbs_mole(), IdealGasPhase::gibbs_mole(), RedlichKwongMFTP::hresid(), ConstDensityThermo::intEnergy_mole(), StoichSubstance::intEnergy_mole(), IdealSolidSolnPhase::intEnergy_mole(), LatticePhase::intEnergy_mole(), IdealGasPhase::intEnergy_mole(), IdealGasPhase::logStandardConc(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), IdealGasPhase::pressure(), MixTransport::pressure_ig(), RedlichKwongMFTP::pressureDerivatives(), HMWSoln::relative_enthalpy(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnN_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnN_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnN_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dlnX_diag(), MargulesVPSSTP::s_update_dlnActCoeff_dlnX_diag(), MixedSolventElectrolyte::s_update_dlnActCoeff_dlnX_diag(), PhaseCombo_Interaction::s_update_dlnActCoeff_dT(), MargulesVPSSTP::s_update_dlnActCoeff_dT(), MixedSolventElectrolyte::s_update_dlnActCoeff_dT(), RedlichKisterVPSSTP::s_update_dlnActCoeff_dX_(), PhaseCombo_Interaction::s_update_lnActCoeff(), RedlichKisterVPSSTP::s_update_lnActCoeff(), MargulesVPSSTP::s_update_lnActCoeff(), MixedSolventElectrolyte::s_update_lnActCoeff(), HMWSoln::s_updatePitzer_CoeffWRTemp(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), WaterSSTP::satPressure(), HMWSoln::satPressure(), Phase::saveState(), WaterSSTP::setDensity(), ThermoPhase::setElementPotentials(), ChemEquil::setInitialMoles(), PureFluidPhase::setPressure(), WaterSSTP::setPressure(), GibbsExcessVPSSTP::setPressure(), IdealMolalSoln::setPressure(), VPStandardStateTP::setPressure(), MixtureFugacityTP::setPressure(), IdealGasPhase::setPressure(), IonsFromNeutralVPSSTP::setPressure(), DebyeHuckel::setPressure(), HMWSoln::setPressure(), vcs_VolPhase::setPtrThermoPhase(), SingleSpeciesTP::setState_HP(), ThermoPhase::setState_HPorUV(), SingleSpeciesTP::setState_SP(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), SingleSpeciesTP::setState_UV(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), PureFluidPhase::setTPXState(), ImplicitSurfChem::solvePseudoSteadyStateProblem(), RedlichKwongMFTP::sresid(), IdealSolnGasVPSS::standardConcentration(), IdealGasPhase::standardConcentration(), AqueousTransport::stefan_maxwell_solve(), LiquidTransport::stefan_maxwell_solve(), SolidTransport::thermalConductivity(), MetalSHEelectrons::thermalExpansionCoeff(), IdealGasPhase::thermalExpansionCoeff(), ChemEquil::update(), MixTransport::update_T(), MultiTransport::update_T(), AqueousTransport::update_T(), SimpleTransport::update_T(), LiquidTransport::update_T(), RedlichKwongMFTP::updateAB(), AqueousKinetics::updateKc(), GasKinetics::updateKc(), InterfaceKinetics::updateKc(), VPStandardStateTP::updateStandardStateThermo(), Reactor::updateState(), MultiTransport::updateThermal_T(), DustyGasTransport::updateTransport_T(), and WaterSSTP::vaporFraction().

virtual doublereal density ( ) const

inlinevirtualinherited

Density (kg/m^3).

Returns: The density of the phase

Reimplemented in HMWSoln.

Definition at line 545 of file Phase.h.

References Phase::m_dens.

Referenced by MixtureFugacityTP::calculatePsat(), SingleSpeciesTP::cv_mole(), HMWSoln::density(), WaterSSTP::dthermalExpansionCoeffdT(), WaterSSTP::getCp_R_ref(), WaterSSTP::getEnthalpy_RT_ref(), WaterSSTP::getEntropy_R_ref(), WaterSSTP::getGibbs_RT_ref(), MultiTransport::getMassFluxes(), ConstDensityThermo::getParameters(), StoichSubstance::getParameters(), StoichSubstanceSSTP::getParameters(), MetalSHEelectrons::getParameters(), MineralEQ3::getParameters(), SingleSpeciesTP::getPartialMolarVolumes(), MultiTransport::getSpeciesFluxes(), SimpleTransport::getSpeciesVdiff(), SimpleTransport::getSpeciesVdiffES(), SingleSpeciesTP::getStandardVolumes(), WaterSSTP::getStandardVolumes_ref(), RedlichKwongMFTP::hresid(), Phase::molarDensity(), MixtureFugacityTP::phaseState(), RedlichKwongMFTP::pressure(), PseudoBinaryVPSSTP::report(), MolarityIonicVPSSTP::report(), PureFluidPhase::report(), MolalityVPSSTP::report(), ThermoPhase::report(), PureFluidPhase::reportCSV(), MolalityVPSSTP::reportCSV(), ThermoPhase::reportCSV(), WaterSSTP::satPressure(), Phase::saveState(), IdealMolalSoln::setDensity(), IdealSolidSolnPhase::setDensity(), Phase::setDensity(), DebyeHuckel::setDensity(), WaterSSTP::setPressure(), MixtureFugacityTP::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), MixtureFugacityTP::setStateFromXML(), MixtureFugacityTP::setTemperature(), WaterSSTP::setTemperature(), PureFluidPhase::setTPXState(), RedlichKwongMFTP::sresid(), ChemEquil::update(), SimpleTransport::update_C(), LiquidTransport::update_C(), ConstPressureReactor::updateState(), StFlow::updateThermo(), WaterSSTP::vaporFraction(), and MixtureFugacityTP::z().

doublereal molarDensity ( ) const

inherited

Molar density (kmol/m^3).

Returns: The molar density of the phase

Definition at line 627 of file Phase.cpp.

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

doublereal molarVolume ( ) const

inherited

Molar volume (m^3/kmol).

Returns: The molar volume of the phase

Definition at line 637 of file Phase.cpp.

References Phase::molarDensity().

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

virtual void setDensity ( const doublereal density )

inlinevirtualinherited

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

Parameters

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

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

Definition at line 560 of file Phase.h.

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

Referenced by IdealSolnGasVPSS::calcDensity(), RedlichKwongMFTP::calcDensity(), GibbsExcessVPSSTP::calcDensity(), IdealMolalSoln::calcDensity(), IdealSolidSolnPhase::calcDensity(), LatticeSolidPhase::calcDensity(), DebyeHuckel::calcDensity(), HMWSoln::calcDensity(), StoichSubstanceSSTP::initThermoXML(), WaterSSTP::initThermoXML(), MetalSHEelectrons::initThermoXML(), MineralEQ3::initThermoXML(), electrodeElectron::initThermoXML(), Phase::restoreState(), Phase::setConcentrations(), WaterSSTP::setDensity(), ConstDensityThermo::setParameters(), StoichSubstance::setParameters(), StoichSubstanceSSTP::setParameters(), MetalSHEelectrons::setParameters(), MineralEQ3::setParameters(), electrodeElectron::setParameters(), SemiconductorPhase::setParametersFromXML(), MetalPhase::setParametersFromXML(), StoichSubstance::setParametersFromXML(), ConstDensityThermo::setParametersFromXML(), StoichSubstanceSSTP::setParametersFromXML(), MetalSHEelectrons::setParametersFromXML(), PureFluidPhase::setPressure(), IdealGasPhase::setPressure(), ThermoPhase::setState_HPorUV(), PureFluidPhase::setState_Psat(), Phase::setState_RX(), Phase::setState_RY(), ThermoPhase::setState_SPorSV(), SingleSpeciesTP::setState_SV(), MixtureFugacityTP::setState_TP(), IonsFromNeutralVPSSTP::setState_TP(), Phase::setState_TR(), MixtureFugacityTP::setState_TR(), Phase::setState_TRX(), Phase::setState_TRY(), PureFluidPhase::setState_Tsat(), SingleSpeciesTP::setState_UV(), ThermoPhase::setStateFromXML(), and Reactor::updateState().

void setMolarDensity ( const doublereal molarDensity )

virtualinherited

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

Parameters

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

Reimplemented in HMWSoln, DebyeHuckel, IdealSolidSolnPhase, and IdealMolalSoln.

Definition at line 632 of file Phase.cpp.

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

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

virtual void setTemperature ( const doublereal temp )

inlinevirtualinherited

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

Parameters

temp	Temperature in Kelvin

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

Definition at line 570 of file Phase.h.

References Phase::m_temp.

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

doublereal mean_X ( const doublereal *const Q ) const

inherited

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

\[ \sum_k X_k Q_k. \]

Q should contain pure-species molar property values.

Parameters

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

Returns: mole-fraction-weighted mean of Q

Definition at line 658 of file Phase.cpp.

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

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

doublereal mean_Y ( const doublereal *const Q ) const

inherited

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

\[ \sum_k Y_k Q_k \]

Parameters

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

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

Definition at line 663 of file Phase.cpp.

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

doublereal meanMolecularWeight ( ) const

inlineinherited

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

Definition at line 592 of file Phase.h.

References Phase::m_mmw.

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

doublereal sum_xlogx ( ) const

inherited

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

Returns: The indicated sum. Dimensionless.

Definition at line 668 of file Phase.cpp.

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

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

doublereal sum_xlogQ ( doublereal *const Q ) const

inherited

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

Parameters

Q	Vector of length m_kk to take the log average of

Returns: The indicated sum.

Definition at line 673 of file Phase.cpp.

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

void addElement	(	const std::string &	symbol,
		doublereal	weight = `-12345.0`
	)

inherited

Add an element.

Parameters

symbol	Atomic symbol std::string.
weight	Atomic mass in amu.

Definition at line 678 of file Phase.cpp.

References CT_ELEM_TYPE_ABSPOS, CT_ELEM_TYPE_ELECTRONCHARGE, Cantera::LookupWtElements(), Phase::m_atomicWeights, Phase::m_elem_type, Phase::m_elementNames, Phase::m_elementsFrozen, and Phase::m_mm.

Referenced by Phase::addElement().

void addElement ( const XML_Node & e )

inherited

Add an element from an XML specification.

Parameters

e	Reference to the XML_Node where the element is described.

Definition at line 701 of file Phase.cpp.

References Phase::addElement().

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

inherited

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

If not unique, nothing is done.

Parameters

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

Definition at line 708 of file Phase.cpp.

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

Referenced by Phase::addElementsFromXML(), Phase::addUniqueElement(), Phase::addUniqueElementAfterFreeze(), and FixedChemPotSSTP::FixedChemPotSSTP().

void addUniqueElement ( const XML_Node & e )

inherited

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

If not unique, nothing is done.

Parameters

e	Reference to the XML_Node where the element is described.

Definition at line 755 of file Phase.cpp.

References Phase::addUniqueElement(), Cantera::atofCheck(), XML_Node::child(), ENTROPY298_UNKNOWN, XML_Node::hasAttrib(), XML_Node::hasChild(), and Cantera::stripws().

void addElementsFromXML ( const XML_Node & phase )

inherited

Add all elements referenced in an XML_Node tree.

Parameters

phase Reference to the root XML_Node of a phase

Definition at line 780 of file Phase.cpp.

References Phase::addUniqueElement(), XML_Node::child(), XML_Node::findByAttr(), Cantera::get_XML_File(), ctml::getStringArray(), XML_Node::hasAttrib(), XML_Node::hasChild(), and XML_Node::root().

Referenced by Cantera::importPhase().

void freezeElements ( )

inherited

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

Definition at line 831 of file Phase.cpp.

References Phase::m_elementsFrozen.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP().

bool elementsFrozen ( )

inherited

True if freezeElements has been called.

Definition at line 836 of file Phase.cpp.

References Phase::m_elementsFrozen.

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

inherited

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

If not unique, nothing is done.

Parameters

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

Definition at line 841 of file Phase.cpp.

References Phase::addUniqueElement(), Phase::elementIndex(), Phase::m_elementsFrozen, Phase::m_kk, Phase::m_mm, Phase::m_speciesComp, and Cantera::npos.

Referenced by LatticeSolidPhase::installSlavePhases().

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

inherited

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

It only adds the species if it is unique.

Parameters

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

Definition at line 919 of file Phase.cpp.

References Phase::m_kk, Phase::m_mm, Phase::m_speciesCharge, Phase::m_speciesComp, Phase::m_speciesNames, and Phase::m_speciesSize.

Referenced by FixedChemPotSSTP::FixedChemPotSSTP(), LatticeSolidPhase::installSlavePhases(), and Cantera::installSpecies().

void freezeSpecies ( )

virtualinherited

Call when finished adding species.

Prepare to use them for calculation of mixture properties.

Definition at line 952 of file Phase.cpp.

References Phase::init(), Phase::m_speciesFrozen, and Phase::molecularWeights().

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

bool speciesFrozen ( )

inlineinherited

True if freezeSpecies has been called.

Definition at line 694 of file Phase.h.

References Phase::m_speciesFrozen.

int stateMFNumber ( ) const

inlineinherited

Return the State Mole Fraction Number.

Definition at line 701 of file Phase.h.

References Phase::m_stateNum.

Referenced by SimpleTransport::update_C(), and LiquidTransport::update_C().

void stateMFChangeCalc ( bool forceChange = false )

inlineinherited

Every time the mole fractions have changed, this routine will increment the stateMFNumber.

@param forceChange If this is true then the stateMFNumber always

changes. This defaults to false.

Deprecated:

Definition at line 115 of file Phase.cpp.

References Phase::m_stateNum.

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

void init ( const vector_fp & mw )

protectedinherited

Initialize. Make a local copy of the vector of molecular weights, and resize the composition arrays to the appropriate size.

Parameters

mw	Vector of molecular weights of the species.

Definition at line 958 of file Phase.cpp.

References Cantera::int2str(), Phase::m_kk, Phase::m_mmw, Phase::m_molwts, Phase::m_rmolwts, Phase::m_y, Phase::m_ym, and Cantera::Tiny.

Referenced by Phase::freezeSpecies().

void setMolecularWeight	(	const int	k,
		const double	mw
	)

inlineprotectedinherited

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

Parameters

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

Definition at line 722 of file Phase.h.

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

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

virtual int ID ( ) const

inlinevirtualinherited

Deprecated:: use type() instead

Reimplemented from GasKinetics.

Definition at line 38 of file GRI_30_Kinetics.h.

virtual int type ( ) const

inlinevirtualinherited

Identifies the kinetics manager type.

Each class derived from Kinetics should overload this method to return a unique integer. Standard values are defined in file mix_defs.h.

Reimplemented from GasKinetics.

Definition at line 41 of file GRI_30_Kinetics.h.

virtual void getNetProductionRates ( doublereal * net )

inlinevirtualinherited

Return the species net production rates.

Species net production rates [kmol/m^3/s]. Return the species net production rates (creation - destruction) in array wdot, which must be dimensioned at least as large as the total number of species.

Parameters

net	Array of species production rates. units kmol m-3 s-1

Reimplemented from GasKinetics.

Definition at line 45 of file GRI_30_Kinetics.h.

Kinetics * duplMyselfAsKinetics ( const std::vector< thermo_t * > & tpVector ) const

virtualinherited

Duplication routine for objects which inherit from Kinetics.

This virtual routine can be used to duplicate Kinetics objects inherited from Kinetics even if the application only has a pointer to Kinetics to work with.

These routines are basically wrappers around the derived copy constructor.

Parameters

tpVector Vector of shallow pointers to ThermoPhase objects. this is the m_thermo vector within this object

Reimplemented from Kinetics.

Definition at line 140 of file GasKinetics.cpp.

References Kinetics::assignShallowPointers(), and GasKinetics::GasKinetics().

virtual doublereal reactantStoichCoeff	(	size_t	k,
		size_t	i
	)		const

inlinevirtualinherited

Stoichiometric coefficient of species k as a reactant in reaction i.

Parameters

k	kinetic species index
i	reaction index

Reimplemented from Kinetics.

Definition at line 115 of file GasKinetics.h.

virtual doublereal productStoichCoeff	(	size_t	k,
		size_t	i
	)		const

inlinevirtualinherited

Stoichiometric coefficient of species k as a product in reaction i.

Parameters

k	kinetic species index
i	reaction index

Reimplemented from Kinetics.

Definition at line 119 of file GasKinetics.h.

virtual void getFwdRatesOfProgress ( doublereal * fwdROP )

inlinevirtualinherited

Forward rates of progress.

Return the forward rates of progress in array fwdROP, which must be dimensioned at least as large as the total number of reactions.

Reimplemented from Kinetics.

Definition at line 134 of file GasKinetics.h.

virtual void getRevRatesOfProgress ( doublereal * revROP )

inlinevirtualinherited

Reverse rates of progress.

Return the reverse rates of progress in array revROP, which must be dimensioned at least as large as the total number of reactions.

Reimplemented from Kinetics.

Definition at line 145 of file GasKinetics.h.

virtual void getNetRatesOfProgress ( doublereal * netROP )

inlinevirtualinherited

Net rates of progress.

Return the net (forward - reverse) rates of progress in array netROP, which must be dimensioned at least as large as the total number of reactions.

Reimplemented from Kinetics.

Definition at line 156 of file GasKinetics.h.

void getEquilibriumConstants ( doublereal * kc )

virtualinherited

Equilibrium constants.

Get the equilibrium constants of all reactions, whether reversible or not.

Return the equilibrium constants of the reactions in concentration units in array kc, which must be dimensioned at least as large as the total number of reactions.

Reimplemented from Kinetics.

Definition at line 248 of file GasKinetics.cpp.

References Cantera::GasConstant, ReactionStoichMgr::getReactionDelta(), ThermoPhase::getStandardChemPotentials(), GasKinetics::m_dn, Kinetics::m_ii, Phase::temperature(), and Kinetics::thermo().

Referenced by GasKinetics::getRevRateConstants().

void getDeltaGibbs ( doublereal * deltaG )

virtualinherited

Return the array of values for the reaction gibbs free energy change.

getDeltaGibbs():

These values depend on the species concentrations.

units = J kmol-1

Return the vector of values for the reaction gibbs free energy change These values depend upon the concentration of the ideal gas.

units = J kmol-1

Reimplemented from Kinetics.

Definition at line 278 of file GasKinetics.cpp.

References ThermoPhase::getChemPotentials(), ReactionStoichMgr::getReactionDelta(), Kinetics::m_ii, and Kinetics::thermo().

void getDeltaEnthalpy ( doublereal * deltaH )

virtualinherited

Return the array of values for the reaction enthalpy change.

getDeltaEnthalpy():

These values depend upon the species concentrations.

units = J kmol-1

Return the vector of values for the reactions change in enthalpy. These values depend upon the concentration of the solution.

units = J kmol-1

Reimplemented from Kinetics.

Definition at line 303 of file GasKinetics.cpp.

References ThermoPhase::getPartialMolarEnthalpies(), ReactionStoichMgr::getReactionDelta(), Kinetics::m_ii, and Kinetics::thermo().

void getDeltaEntropy ( doublereal * deltaS )

virtualinherited

Return the array of values for the reactions change in entropy.

These values depend upon the concentration of the solution.

units = J kmol-1 Kelvin-1

Reimplemented from Kinetics.

Definition at line 328 of file GasKinetics.cpp.

References ThermoPhase::getPartialMolarEntropies(), ReactionStoichMgr::getReactionDelta(), Kinetics::m_ii, and Kinetics::thermo().

void getDeltaSSGibbs ( doublereal * deltaG )

virtualinherited

Return the array of values for the reaction standard state Gibbs free energy change.

getDeltaSSGibbs():

These values do not depend on the species concentrations.

units = J kmol-1

Return the vector of values for the reaction standard state gibbs free energy change. These values don't depend upon the concentration of the solution.

units = J kmol-1

Reimplemented from Kinetics.

Definition at line 353 of file GasKinetics.cpp.

References ReactionStoichMgr::getReactionDelta(), ThermoPhase::getStandardChemPotentials(), Kinetics::m_ii, and Kinetics::thermo().

void getDeltaSSEnthalpy ( doublereal * deltaH )

virtualinherited

Return the array of values for the change in the standard state enthalpies of reaction.

getDeltaSSEnthalpy():

These values do not depend upon the concentration of the solution.

units = J kmol-1

Return the vector of values for the change in the standard state enthalpies of reaction. These values don't depend upon the concentration of the solution.

units = J kmol-1

Reimplemented from Kinetics.

Definition at line 380 of file GasKinetics.cpp.

References Cantera::GasConstant, ThermoPhase::getEnthalpy_RT(), ReactionStoichMgr::getReactionDelta(), Kinetics::m_ii, Kinetics::m_kk, Phase::temperature(), and Kinetics::thermo().

void getDeltaSSEntropy ( doublereal * deltaS )

virtualinherited

Return the array of values for the change in the standard state entropies for each reaction.

These values do not depend upon the concentration of the solution.

units = J kmol-1 Kelvin-1

Reimplemented from Kinetics.

Definition at line 411 of file GasKinetics.cpp.

References Cantera::GasConstant, ThermoPhase::getEntropy_R(), ReactionStoichMgr::getReactionDelta(), Kinetics::m_ii, Kinetics::m_kk, and Kinetics::thermo().

void getCreationRates ( doublereal * cdot )

virtualinherited

Return the species creation rates.

Species creation rates [kmol/m^3]. Return the species creation rates in array cdot, which must be dimensioned at least as large as the total number of species.

Parameters

cdot	Array of species creation rates. units kmol m-3 s-1

Reimplemented from Kinetics.

Definition at line 457 of file GasKinetics.cpp.

References ReactionStoichMgr::getCreationRates(), and Kinetics::m_kk.

void getDestructionRates ( doublereal * ddot )

virtualinherited

Return a vector of the species destruction rates.

Species destruction rates [kmol/m^3]. Return the species destruction rates in array ddot, which must be dimensioned at least as large as the total number of species.

Parameters

ddot	Array of species destruction rates. units kmol m-3 s-1

Reimplemented from Kinetics.

Definition at line 475 of file GasKinetics.cpp.

References ReactionStoichMgr::getDestructionRates(), and Kinetics::m_kk.

virtual int reactionType ( size_t i ) const

inlinevirtualinherited

Flag specifying the type of reaction.

The legal values and their meaning are specific to the particular kinetics manager.

Reimplemented from Kinetics.

Definition at line 282 of file GasKinetics.h.

virtual std::string reactionString ( size_t i ) const

inlinevirtualinherited

Return a std::string representing the reaction.

Parameters

i	reaction index

Reimplemented from Kinetics.

Definition at line 286 of file GasKinetics.h.

virtual bool isReversible ( size_t i )

inlinevirtualinherited

True if reaction i has been declared to be reversible.

If isReversible(i) is false, then the reverse rate of progress for reaction i is always zero.

Reimplemented from Kinetics.

Definition at line 295 of file GasKinetics.h.

void getFwdRateConstants ( doublereal * kfwd )

virtualinherited

Return the forward rate constants.

getFwdRateConstants():

length is the number of reactions. units depends on many issues.

Update the rate of progress for the reactions. This key routine makes sure that the rate of progress vectors located in the solid kinetics data class are up to date.

Reimplemented from Kinetics.

Definition at line 559 of file GasKinetics.cpp.

References Kinetics::m_ii, Kinetics::m_perturb, and Cantera::multiply_each().

Referenced by GasKinetics::getRevRateConstants().

void getRevRateConstants	(	doublereal *	krev,
		bool	doIrreversible = `false`
	)

virtualinherited

Return the reverse rate constants.

getRevRateConstants():

length is the number of reactions. units depends on many issues. Note, this routine will return rate constants for irreversible reactions if the default for doIrreversible is overridden.

Return a vector of the reverse reaction rate constants

Length is the number of reactions. units depends on many issues. Note, this routine will return rate constants for irreversible reactions if the default for doIrreversible is overridden.

Reimplemented from Kinetics.

Definition at line 600 of file GasKinetics.cpp.

References GasKinetics::getEquilibriumConstants(), GasKinetics::getFwdRateConstants(), and Kinetics::m_ii.

void init ( )

virtualinherited

Prepare the class for the addition of reactions.

This method is called by function importKinetics after all phases have been added but before any reactions have been. The base class method does nothing, but derived classes may use this to perform any initialization (allocating arrays, etc.) that requires knowing the phases and species, but before any reactions are added.

Reimplemented from Kinetics.

Definition at line 825 of file GasKinetics.cpp.

References Cantera::GasConstant, Kinetics::m_kk, Phase::nSpecies(), and Kinetics::thermo().

void addReaction ( ReactionData & r )

virtualinherited

Add a reaction to the mechanism.

Reimplemented from Kinetics.

Definition at line 623 of file GasKinetics.cpp.

References Cantera::CHEBYSHEV_RXN, Cantera::ELEMENTARY_RXN, Cantera::FALLOFF_RXN, Kinetics::incrementRxnCount(), Cantera::PLOG_RXN, and Cantera::THREE_BODY_RXN.

void finalize ( )

virtualinherited

Finish adding reactions and prepare for use.

This method is called by function importKinetics after all reactions have been entered into the mechanism and before the mechanism is used to calculate reaction rates. The base class method does nothing, but derived classes may use this to perform any initialization (allocating arrays, etc.) that must be done after the reactions are entered.

Reimplemented from Kinetics.

Definition at line 835 of file GasKinetics.cpp.

References Kinetics::m_ii, Kinetics::m_perturb, and FalloffMgr::workSize().

void update_T ( )

virtualinherited

Update temperature-dependent portions of reaction rates and falloff functions.

Definition at line 151 of file GasKinetics.cpp.

void _update_rates_C ( )

inlineinherited

Update properties that depend on concentrations.

Currently the enhanced collision partner concentrations are updated here, as well as the pressure-dependent portion of P-log and Chebyshev reactions.

Definition at line 361 of file GasKinetics.h.

void assignShallowPointers ( const std::vector< thermo_t * > & tpVector )

virtualinherited

Reassign the shallow pointers within the FKinetics object.

This type or routine is absolute necessary because the Kinetics object doesn't own the ThermoPhase objects. After a duplication, we need to point to different ThermoPhase objects.

We check that the ThermoPhase objects are aligned in the same order and have the following identical properties to the ones that they are replacing. id() eosType() nSpecies()

Parameters

tpVector Vector of shallow pointers to ThermoPhase objects. this is the m_thermo vector within this object

Definition at line 179 of file Kinetics.cpp.

References ThermoPhase::eosType(), Phase::id(), Kinetics::m_thermo, and Phase::nSpecies().

Referenced by EdgeKinetics::duplMyselfAsKinetics(), AqueousKinetics::duplMyselfAsKinetics(), GasKinetics::duplMyselfAsKinetics(), InterfaceKinetics::duplMyselfAsKinetics(), and Kinetics::duplMyselfAsKinetics().

size_t nReactions ( ) const

inlineinherited

Number of reactions in the reaction mechanism.

Definition at line 209 of file Kinetics.h.

References Kinetics::m_ii.

Referenced by EdgeKinetics::finalize(), InterfaceKinetics::finalize(), InterfaceKinetics::getFwdRateConstants(), InterfaceKinetics::getRevRateConstants(), and InterfaceKinetics::updateKc().

void checkReactionIndex ( size_t m ) const

inherited

Check that the specified reaction index is in range Throws an exception if i is greater than nReactions()

Definition at line 136 of file Kinetics.cpp.

References Kinetics::m_ii.

void checkReactionArraySize ( size_t ii ) const

inherited

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

Used before calls which take an array pointer.

Definition at line 143 of file Kinetics.cpp.

References Kinetics::m_ii.

void checkSpeciesIndex ( size_t k ) const

inherited

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

Definition at line 164 of file Kinetics.cpp.

References Kinetics::m_kk.

void checkSpeciesArraySize ( size_t mm ) const

inherited

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 171 of file Kinetics.cpp.

References Kinetics::m_kk.

size_t nPhases ( ) const

inlineinherited

The number of phases participating in the reaction mechanism.

For a homogeneous reaction mechanism, this will always return 1, but for a heterogeneous mechanism it will return the total number of phases in the mechanism.

Definition at line 244 of file Kinetics.h.

References Kinetics::m_thermo.

void checkPhaseIndex ( size_t m ) const

inherited

Check that the specified phase index is in range Throws an exception if m is greater than nPhases()

Definition at line 150 of file Kinetics.cpp.

References Kinetics::nPhases().

void checkPhaseArraySize ( size_t mm ) const

inherited

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

Used before calls which take an array pointer.

Definition at line 157 of file Kinetics.cpp.

References Kinetics::nPhases().

size_t phaseIndex ( std::string ph )

inlineinherited

Return the phase index of a phase in the list of phases defined within the object.

Parameters

ph	std::string name of the phase

If a -1 is returned, then the phase is not defined in the Kinetics object.

Definition at line 266 of file Kinetics.h.

References Kinetics::m_phaseindex, and Cantera::npos.

Referenced by Cantera::importKinetics().

size_t surfacePhaseIndex ( )

inlineinherited

This returns the integer index of the phase which has ThermoPhase type cSurf.

For heterogeneous mechanisms, this identifies the one surface phase. For homogeneous mechanisms, this returns -1.

Definition at line 280 of file Kinetics.h.

References Kinetics::m_surfphase.

Referenced by InterfaceKinetics::_update_rates_T(), solveSP::calc_t(), solveSP::fun_eval(), Cantera::getRateCoefficient(), solveProb::print_header(), and solveSP::solveSP().

size_t reactionPhaseIndex ( )

inlineinherited

Phase where the reactions occur.

For heterogeneous mechanisms, one of the phases in the list of phases represents the 2D interface or 1D edge at which the reactions take place. This method returns the index of the phase with the smallest spatial dimension (1, 2, or 3) among the list of phases. If there is more than one, the index of the first one is returned. For homogeneous mechanisms, the value 0 is returned.

Definition at line 294 of file Kinetics.h.

References Kinetics::m_rxnphase.

Referenced by EdgeKinetics::finalize(), and InterfaceKinetics::finalize().

thermo_t& thermo ( size_t n = 0 )

inlineinherited

This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism.

It is typically used so that member functions of the ThermoPhase object may be called. For homogeneous mechanisms, there is only one object, and this method can be called without an argument to access it.

Parameters

n	Index of the ThermoPhase being sought.

Definition at line 309 of file Kinetics.h.

References Kinetics::m_thermo.

thermo_t& phase ( size_t n = 0 )

inlineinherited

This method returns a reference to the nth ThermoPhase defined in this kinetics mechanism.

It is typically used so that member functions of the ThermoPhase may be called.

Deprecated:: This method is redundant.

Parameters

n	Index of the ThermoPhase being sought.

Definition at line 324 of file Kinetics.h.

References Cantera::deprecatedMethod(), and Kinetics::m_thermo.

const thermo_t& phase ( size_t n = 0 ) const

inlineinherited

This method returns a reference to the nth ThermoPhase defined in this kinetics mechanism.

It is typically used so that member functions of the ThermoPhase may be called.

Deprecated:: This method is redundant.

Parameters

n	Index of the ThermoPhase being sought.

Definition at line 336 of file Kinetics.h.

References Cantera::deprecatedMethod(), and Kinetics::m_thermo.

size_t nTotalSpecies ( ) const

inlineinherited

The total number of species in all phases participating in the kinetics mechanism.

This is useful to dimension arrays for use in calls to methods that return the species production rates, for example.

Definition at line 347 of file Kinetics.h.

References Kinetics::nPhases(), Phase::nSpecies(), and Kinetics::thermo().

Referenced by ReactingSurf1D::init(), and rxninfo::installReaction().

size_t start ( size_t n )

inlineinherited

Returns the starting index of the species in the nth phase associated with the reaction mechanism.

Parameters

n	Return the index of first species in the nth phase associated with the reaction mechanism.

Definition at line 363 of file Kinetics.h.

References Cantera::deprecatedMethod(), and Kinetics::m_start.

size_t kineticsSpeciesIndex	(	size_t	k,
		size_t	n
	)		const

inlineinherited

The location of species k of phase n in species arrays.

Kinetics manager classes return species production rates in flat arrays, with the species of each phases following one another, in the order the phases were added. This method is useful to find the value for a particular species of a particular phase in arrays returned from methods like getCreationRates that return an array of species-specific quantities.

Example: suppose a heterogeneous mechanism involves three phases. The first contains 12 species, the second 26, and the third 3. Then species arrays must have size at least 41, and positions 0 - 11 are the values for the species in the first phase, positions 12 - 37 are the values for the species in the second phase, etc. Then kineticsSpeciesIndex(7, 0) = 7, kineticsSpeciesIndex(4, 1) = 16, and kineticsSpeciesIndex(2, 2) = 40.

Parameters

k	species index
n	phase index for the species

Definition at line 391 of file Kinetics.h.

References Kinetics::m_start.

Referenced by solveSP::calc_t(), Cantera::checkRxnElementBalance(), ReactingSurf1D::eval(), solveSP::fun_eval(), Cantera::getEfficiencies(), Cantera::getReagents(), Cantera::getStick(), Kinetics::kineticsSpeciesIndex(), solveSP::solveSP(), and solveSP::updateMFKinSpecies().

size_t kineticsSpeciesIndex ( const std::string & nm ) const

inherited

This routine will look up a species number based on the input std::string nm.

The lookup of species will occur for all phases listed in the kinetics object.

return

If a match is found, the position in the species list is returned.
If no match is found, the value -1 is returned.

Parameters

nm	Input string name of the species

Definition at line 263 of file Kinetics.cpp.

References Phase::id(), Kinetics::m_start, Kinetics::m_thermo, Cantera::npos, Phase::speciesIndex(), and Kinetics::thermo().

size_t kineticsSpeciesIndex	(	const std::string &	nm,
		const std::string &	ph
	)		const

inherited

This routine will look up a species number based on the input std::string nm.

The lookup of species will occur in the specified phase of the object, or all phases if ph is "<any>".

return

If a match is found, the position in the species list is returned.
If no match is found, the value npos (-1) is returned.

Parameters

nm	Input string name of the species
ph	Input string name of the phase.

Definition at line 288 of file Kinetics.cpp.

References Phase::id(), Kinetics::kineticsSpeciesIndex(), Kinetics::m_start, Kinetics::m_thermo, Cantera::npos, Phase::speciesIndex(), and Kinetics::thermo().

string kineticsSpeciesName ( size_t k ) const

inherited

Return the std::string name of the kth species in the kinetics manager.

kineticsSpeciesName():

k is an integer from 0 to ktot - 1, where ktot is the number of species in the kinetics manager, which is the sum of the number of species in all phases participating in the kinetics manager. If k is out of bounds, the std::string "<unknown>" is returned.

Parameters

k	species index

Return the string name of the kth species in the kinetics manager. k is an integer from 0 to ktot - 1, where ktot is the number of species in the kinetics manager, which is the sum of the number of species in all phases participating in the kinetics manager. If k is out of bounds, the string "<unknown>" is returned.

Definition at line 242 of file Kinetics.cpp.

References Kinetics::m_start, Cantera::npos, Phase::speciesName(), and Kinetics::thermo().

Referenced by Cantera::getStick(), solveSP::printFinal(), solveProb::printIteration(), and solveSP::printIteration().

thermo_t & speciesPhase ( std::string nm )

inherited

This function looks up the std::string name of a species and returns a reference to the ThermoPhase object of the phase where the species resides.

This function looks up the string name of a species and returns a reference to the ThermoPhase object of the phase where the species resides.

Will throw an error if the species std::string doesn't match.

Parameters

nm	String containing the name of the species.

Will throw an error if the species string doesn't match.

Definition at line 315 of file Kinetics.cpp.

References Kinetics::m_thermo, Cantera::npos, Phase::speciesIndex(), and Kinetics::thermo().

Referenced by Cantera::checkRxnElementBalance(), Cantera::getStick(), and rxninfo::installReaction().

thermo_t& speciesPhase ( size_t k )

inlineinherited

This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the species' owning ThermoPhase object.

Parameters

k	Species index

Definition at line 454 of file Kinetics.h.

References Kinetics::speciesPhaseIndex(), and Kinetics::thermo().

size_t speciesPhaseIndex ( size_t k )

inherited

This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the index of the phase owning the species.

Parameters

k	Species index

Definition at line 337 of file Kinetics.cpp.

References Cantera::int2str(), Kinetics::m_start, and Cantera::npos.

Referenced by InterfaceKinetics::addReaction(), Cantera::checkRxnElementBalance(), Cantera::getStick(), and Kinetics::speciesPhase().

virtual void getReactionDelta	(	const doublereal *	property,
		doublereal *	deltaProperty
	)

inlinevirtualinherited

Change in species properties.

Given an array of molar species property values \( z_k, k = 1, \dots, K \), return the array of reaction values

\[ \Delta Z_i = \sum_k \nu_{k,i} z_k, i = 1, \dots, I. \]

For example, if this method is called with the array of standard-state molar Gibbs free energies for the species, then the values returned in array deltaProperty would be the standard-state Gibbs free energies of reaction for each reaction.

Parameters

property	Input vector of property value. Length: m_kk.
deltaProperty	Output vector of deltaRxn. Length: m_ii.

Definition at line 547 of file Kinetics.h.

References Kinetics::err().

virtual void getDeltaElectrochemPotentials ( doublereal * deltaM )

inlinevirtualinherited

Return the vector of values for the reaction electrochemical free energy change.

These values depend upon the concentration of the solution and the voltage of the phases

units = J kmol-1

Parameters

deltaM Output vector of deltaM's for reactions Length: m_ii.

Reimplemented in InterfaceKinetics.

Definition at line 575 of file Kinetics.h.

References Kinetics::err().

virtual doublereal reactantOrder	(	size_t	k,
		size_t	i
	)		const

inlinevirtualinherited

Reactant order of species k in reaction i.

This is the nominal order of the activity concentration in determining the forward rate of progress of the reaction

Parameters

k	kinetic species index
i	reaction index

Definition at line 735 of file Kinetics.h.

References Kinetics::err().

virtual doublereal productOrder	(	int	k,
		int	i
	)		const

inlinevirtualinherited

product Order of species k in reaction i.

This is the nominal order of the activity concentration of species k in determining the reverse rate of progress of the reaction i

For irreversible reactions, this will all be zero.

Parameters

k	kinetic species index
i	reaction index

Definition at line 750 of file Kinetics.h.

References Kinetics::err().

virtual void getActivityConcentrations ( doublereal *const conc )

inlinevirtualinherited

Get the vector of activity concentrations used in the kinetics object.

Parameters

conc	(output) Vector of activity concentrations. Length is equal to the number of species in the kinetics object

Reimplemented in InterfaceKinetics.

Definition at line 760 of file Kinetics.h.

References Kinetics::err().

virtual const std::vector<size_t>& reactants ( size_t i ) const

inlinevirtualinherited

Returns a read-only reference to the vector of reactant index numbers for reaction i.

Parameters

i	reaction index

Definition at line 770 of file Kinetics.h.

References Kinetics::m_reactants.

Referenced by InterfaceKinetics::addReaction(), and rxninfo::installReaction().

virtual const std::vector<size_t>& products ( size_t i ) const

inlinevirtualinherited

Returns a read-only reference to the vector of product index numbers for reaction i.

Parameters

i	reaction index

Definition at line 780 of file Kinetics.h.

References Kinetics::m_products.

Referenced by InterfaceKinetics::addReaction(), and rxninfo::installReaction().

virtual void getActivationEnergies ( doublereal * E )

inlinevirtualinherited

Return the activation energies in Kelvin.

length is the number of reactions

Parameters

E	Ouptut vector of activation energies. Length: m_ii.

Reimplemented in InterfaceKinetics.

Definition at line 859 of file Kinetics.h.

References Kinetics::err().

void addPhase ( thermo_t & thermo )

virtualinherited

Add a phase to the kinetics manager object.

This must be done before the function init() is called or before any reactions are input. The following fields are updated: m_start -> vector of integers, containing the starting position of the species for each phase in the kinetics mechanism. m_surfphase -> index of the surface phase. m_thermo -> vector of pointers to ThermoPhase phases that participate in the kinetics mechanism. m_phaseindex -> map containing the std::string id of each ThermoPhase phase as a key and the index of the phase within the kinetics manager object as the value.

Parameters

thermo Reference to the ThermoPhase to be added.

Reimplemented in InterfaceKinetics.

Definition at line 365 of file Kinetics.cpp.

References Cantera::cEdge, Cantera::cSurf, ThermoPhase::eosType(), Kinetics::m_mindim, Kinetics::m_phaseindex, Kinetics::m_rxnphase, Kinetics::m_start, Kinetics::m_surfphase, Kinetics::m_thermo, Phase::nDim(), Kinetics::nPhases(), and Kinetics::type().

Referenced by InterfaceKinetics::addPhase(), AqueousKinetics::AqueousKinetics(), GasKinetics::GasKinetics(), and Cantera::importKinetics().

doublereal multiplier ( size_t i ) const

inlineinherited

The current value of the multiplier for reaction i.

Parameters

i	index of the reaction

Definition at line 953 of file Kinetics.h.

References Kinetics::m_perturb.

void setMultiplier	(	size_t	i,
		doublereal	f
	)

inlineinherited

Set the multiplier for reaction i to f.

Parameters

i	index of the reaction
f	value of the multiplier.

Definition at line 962 of file Kinetics.h.

References Kinetics::m_perturb.

void incrementRxnCount ( )

inlineinherited

Increment the number of reactions in the mechanism by one.

Todo:: Should be protected?

Definition at line 972 of file Kinetics.h.

References Kinetics::m_ii, and Kinetics::m_perturb.

Referenced by AqueousKinetics::addReaction(), GasKinetics::addReaction(), and InterfaceKinetics::addReaction().

void selectPhase	(	const doublereal *	data,
		const thermo_t *	phase,
		doublereal *	phase_data
	)

inherited

Extract from array data the portion pertaining to phase phase.

Takes as input an array of properties for all species in the mechanism and copies those values beloning to a particular phase to the output array.

Parameters

data	data
phase	phase
phase_data	phase_data
data	Input data array.
phase	Pointer to one of the phase objects participating in this reaction mechanism
phase_data	Output array where the values for the the specified phase are to be written.

Definition at line 217 of file Kinetics.cpp.

References Kinetics::m_start, Kinetics::m_thermo, Kinetics::nPhases(), and Phase::nSpecies().

Member Data Documentation

size_t m_mm

protectedinherited

Number of Elements in the phase.

This member is defined here, from a call to the Elements ojbect, for speed.

Definition at line 885 of file IdealGasPhase.h.

Referenced by IdealGasPhase::initThermo(), and IdealGasPhase::operator=().

doublereal m_tmin

protectedinherited

Minimum temperature for valid species standard state thermo props.

This is the minimum temperature at which all species have valid standard state thermo props defined.

Definition at line 892 of file IdealGasPhase.h.

Referenced by IdealGasPhase::initThermo(), and IdealGasPhase::operator=().

doublereal m_tmax

protectedinherited

Maximum temperature for valid species standard state thermo props.

This is the maximum temperature at which all species have valid standard state thermo props defined.

Definition at line 899 of file IdealGasPhase.h.

Referenced by IdealGasPhase::initThermo(), and IdealGasPhase::operator=().

doublereal m_p0

protectedinherited

Reference state pressure.

Value of the reference state pressure in Pascals. All species must have the same reference state pressure.

Definition at line 906 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), IdealGasPhase::getStandardVolumes_ref(), IdealGasPhase::initThermo(), IdealGasPhase::operator=(), and IdealGasPhase::setToEquilState().

doublereal m_tlast

mutableprotectedinherited

last value of the temperature processed by reference state

Definition at line 909 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), and IdealGasPhase::operator=().

doublereal m_logc0

mutableprotectedinherited

Temporary storage for log of p/rt.

Definition at line 912 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), and IdealGasPhase::operator=().

vector_fp m_h0_RT

mutableprotectedinherited

Temporary storage for dimensionless reference state enthalpies.

Definition at line 915 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), IdealGasPhase::enthalpy_RT_ref(), IdealGasPhase::initThermo(), and IdealGasPhase::operator=().

vector_fp m_cp0_R

mutableprotectedinherited

Temporary storage for dimensionless reference state heat capacities.

Definition at line 918 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), IdealGasPhase::cp_R_ref(), IdealGasPhase::initThermo(), and IdealGasPhase::operator=().

vector_fp m_g0_RT

mutableprotectedinherited

Temporary storage for dimensionless reference state gibbs energies.

Definition at line 921 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), IdealGasPhase::expGibbs_RT_ref(), IdealGasPhase::gibbs_RT_ref(), IdealGasPhase::initThermo(), and IdealGasPhase::operator=().

vector_fp m_s0_R

mutableprotectedinherited

Temporary storage for dimensionless reference state entropies.

Definition at line 924 of file IdealGasPhase.h.

Referenced by IdealGasPhase::_updateThermo(), IdealGasPhase::entropy_R_ref(), IdealGasPhase::initThermo(), and IdealGasPhase::operator=().

vector_fp m_expg0_RT

mutableprotectedinherited

currently unsed

Deprecated:

Definition at line 930 of file IdealGasPhase.h.

Referenced by IdealGasPhase::expGibbs_RT_ref(), IdealGasPhase::initThermo(), and IdealGasPhase::operator=().

vector_fp m_pe

mutableprotectedinherited

Currently unused.

Definition at line 936 of file IdealGasPhase.h.

Referenced by IdealGasPhase::initThermo(), and IdealGasPhase::operator=().

vector_fp m_pp

mutableprotectedinherited

Temporary array containing internally calculated partial pressures.

Definition at line 939 of file IdealGasPhase.h.

Referenced by IdealGasPhase::initThermo(), IdealGasPhase::operator=(), and IdealGasPhase::setToEquilState().

SpeciesThermo* m_spthermo

protectedinherited

Pointer to the calculation manager for species reference-state thermodynamic properties.

This class is called when the reference-state thermodynamic properties of all the species in the phase needs to be evaluated.

Definition at line 1611 of file ThermoPhase.h.

Referenced by MixtureFugacityTP::_updateReferenceStateThermo(), ConstDensityThermo::_updateThermo(), SurfPhase::_updateThermo(), SingleSpeciesTP::_updateThermo(), IdealGasPhase::_updateThermo(), LatticePhase::_updateThermo(), IdealSolidSolnPhase::_updateThermo(), ConstDensityThermo::enthalpy_mole(), LatticePhase::enthalpy_mole(), RedlichKwongMFTP::entropy_mole(), IdealGasPhase::entropy_mole(), FixedChemPotSSTP::FixedChemPotSSTP(), ConstDensityThermo::getChemPotentials(), MixtureFugacityTP::getEntropy_R(), IdealGasPhase::getEntropy_R(), PureFluidPhase::getEntropy_R_ref(), MixtureFugacityTP::getGibbs_RT(), IdealGasPhase::getGibbs_RT(), PureFluidPhase::getGibbs_RT_ref(), IdealGasPhase::getPartialMolarEntropies(), MixtureFugacityTP::getPureGibbs(), IdealGasPhase::getPureGibbs(), MixtureFugacityTP::getStandardChemPotentials(), IdealGasPhase::getStandardChemPotentials(), IdealSolidSolnPhase::initLengths(), ConstDensityThermo::initThermo(), StoichSubstance::initThermo(), StoichSubstanceSSTP::initThermo(), PureFluidPhase::initThermo(), SingleSpeciesTP::initThermo(), IdealGasPhase::initThermo(), LatticePhase::initThermo(), WaterSSTP::initThermoXML(), LatticeSolidPhase::installSlavePhases(), ConstDensityThermo::intEnergy_mole(), LatticePhase::intEnergy_mole(), ThermoPhase::maxTemp(), ThermoPhase::minTemp(), VPStandardStateTP::operator=(), ThermoPhase::operator=(), ThermoPhase::refPressure(), ThermoPhase::setSpeciesThermo(), LatticeSolidPhase::speciesThermo(), ThermoPhase::speciesThermo(), and ThermoPhase::~ThermoPhase().

std::vector<const XML_Node*> m_speciesData

protectedinherited

Vector of pointers to the species databases.

This is used to access data needed to construct the transport manager and other properties later in the initialization process. We create a copy of the XML_Node data read in here. Therefore, we own this data.

Definition at line 1621 of file ThermoPhase.h.

Referenced by LatticeSolidPhase::installSlavePhases(), ThermoPhase::operator=(), ThermoPhase::saveSpeciesData(), ThermoPhase::speciesData(), and ThermoPhase::~ThermoPhase().

doublereal m_phi

protectedinherited

Stored value of the electric potential for this phase.

Units are Volts

Definition at line 1627 of file ThermoPhase.h.

Referenced by ThermoPhase::electricPotential(), IdealMolalSoln::electricPotential(), ThermoPhase::operator=(), and ThermoPhase::setElectricPotential().

vector_fp m_lambdaRRT

protectedinherited

Vector of element potentials.

-> length equal to number of elements

Definition at line 1631 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().

bool m_hasElementPotentials

protectedinherited

Boolean indicating whether there is a valid set of saved element potentials for this phase.

Definition at line 1635 of file ThermoPhase.h.

Referenced by ThermoPhase::getElementPotentials(), ThermoPhase::operator=(), and ThermoPhase::setElementPotentials().

bool m_chargeNeutralityNecessary

protectedinherited

Boolean indicating whether a charge neutrality condition is a necessity.

Note, the charge neutrality condition is not a necessity for ideal gas phases. There may be a net charge in those phases, because the NASA polynomials for ionized species in Ideal gases take this condition into account. However, liquid phases usually require charge neutrality in order for their derived thermodynamics to be valid.

Definition at line 1645 of file ThermoPhase.h.

Referenced by ThermoPhase::chargeNeutralityNecessary(), MolalityVPSSTP::MolalityVPSSTP(), and ThermoPhase::operator=().

int m_ssConvention

protectedinherited

Contains the standard state convention.

Definition at line 1648 of file ThermoPhase.h.

Referenced by ThermoPhase::operator=(), and ThermoPhase::standardStateConvention().

std::vector<doublereal> xMol_Ref

protectedinherited

Reference Mole Fraction Composition.

Occasionally, the need arises to find a safe mole fraction vector to initialize the object to. This contains such a vector. The algorithm will pick up the mole fraction vector that is applied from the state xml file in the input file

Definition at line 1657 of file ThermoPhase.h.

Referenced by ThermoPhase::getReferenceComposition(), ThermoPhase::initThermo(), and ThermoPhase::setReferenceComposition().

size_t m_kk

protectedinherited

Number of species in the phase.

Definition at line 727 of file Phase.h.

size_t m_ndim

protectedinherited

Dimensionality of the phase.

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

Definition at line 731 of file Phase.h.

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

vector_fp m_speciesComp

protectedinherited

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 736 of file Phase.h.

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

vector_fp m_speciesSize

protectedinherited

Vector of species sizes.

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

Definition at line 740 of file Phase.h.

Referenced by Phase::addUniqueSpecies(), DebyeHuckel::initLengths(), HMWSoln::initLengths(), MineralEQ3::initThermoXML(), DebyeHuckel::initThermoXML(), Phase::operator=(), Phase::size(), HMWSoln::speciesMolarVolume(), and DebyeHuckel::standardConcentration().

vector_fp m_speciesCharge

protectedinherited

Vector of species charges. length m_kk.

Definition at line 742 of file Phase.h.

Referenced by Phase::addUniqueSpecies(), HMWSoln::applyphScale(), HMWSoln::calcMolalitiesCropped(), MolarityIonicVPSSTP::calcPseudoBinaryMoleFractions(), Phase::charge(), IonsFromNeutralVPSSTP::getDissociationCoeffs(), MolarityIonicVPSSTP::initThermo(), DebyeHuckel::initThermoXML(), Phase::operator=(), HMWSoln::printCoeffs(), PhaseCombo_Interaction::readXMLBinarySpecies(), RedlichKisterVPSSTP::readXMLBinarySpecies(), MargulesVPSSTP::readXMLBinarySpecies(), MixedSolventElectrolyte::readXMLBinarySpecies(), HMWSoln::relative_molal_enthalpy(), DebyeHuckel::s_update_d2lnMolalityActCoeff_dT2(), DebyeHuckel::s_update_dlnMolalityActCoeff_dP(), DebyeHuckel::s_update_dlnMolalityActCoeff_dT(), DebyeHuckel::s_update_lnMolalityActCoeff(), HMWSoln::s_update_lnMolalityActCoeff(), HMWSoln::s_updatePitzer_CoeffWRTemp(), HMWSoln::s_updatePitzer_d2lnMolalityActCoeff_dT2(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dP(), HMWSoln::s_updatePitzer_dlnMolalityActCoeff_dT(), HMWSoln::s_updatePitzer_lnMolalityActCoeff(), HMWSoln::s_updateScaling_pHScaling(), HMWSoln::s_updateScaling_pHScaling_dP(), HMWSoln::s_updateScaling_pHScaling_dT(), and HMWSoln::s_updateScaling_pHScaling_dT2().

vector_fp m_dn

protectedinherited

Difference between the input global reactants order and the input global products order.

Changed to a double to account for the fact that we can have real-valued stoichiometries.

Definition at line 410 of file GasKinetics.h.

Referenced by GasKinetics::getEquilibriumConstants(), GasKinetics::operator=(), and GasKinetics::updateKc().

size_t m_ii

protectedinherited

Number of reactions in the mechanism.

Definition at line 1000 of file Kinetics.h.

Referenced by Kinetics::checkReactionArraySize(), Kinetics::checkReactionIndex(), AqueousKinetics::finalize(), GasKinetics::finalize(), AqueousKinetics::getDeltaEnthalpy(), GasKinetics::getDeltaEnthalpy(), AqueousKinetics::getDeltaEntropy(), GasKinetics::getDeltaEntropy(), AqueousKinetics::getDeltaGibbs(), GasKinetics::getDeltaGibbs(), AqueousKinetics::getDeltaSSEnthalpy(), GasKinetics::getDeltaSSEnthalpy(), AqueousKinetics::getDeltaSSEntropy(), GasKinetics::getDeltaSSEntropy(), AqueousKinetics::getDeltaSSGibbs(), GasKinetics::getDeltaSSGibbs(), AqueousKinetics::getEquilibriumConstants(), GasKinetics::getEquilibriumConstants(), InterfaceKinetics::getEquilibriumConstants(), AqueousKinetics::getFwdRateConstants(), GasKinetics::getFwdRateConstants(), AqueousKinetics::getRevRateConstants(), GasKinetics::getRevRateConstants(), InterfaceKinetics::getRevRateConstants(), Kinetics::incrementRxnCount(), Kinetics::nReactions(), InterfaceKinetics::operator=(), Kinetics::operator=(), AqueousKinetics::updateKc(), GasKinetics::updateKc(), InterfaceKinetics::updateKc(), InterfaceKinetics::updateROP(), and InterfaceKinetics::~InterfaceKinetics().

size_t m_kk

protectedinherited

The number of species in all of the phases that participate in this kinetics mechanism.

Definition at line 1004 of file Kinetics.h.

Referenced by Kinetics::checkSpeciesArraySize(), Kinetics::checkSpeciesIndex(), InterfaceKinetics::finalize(), Kinetics::finalize(), AqueousKinetics::getCreationRates(), GasKinetics::getCreationRates(), InterfaceKinetics::getCreationRates(), AqueousKinetics::getDeltaSSEnthalpy(), GasKinetics::getDeltaSSEnthalpy(), InterfaceKinetics::getDeltaSSEnthalpy(), AqueousKinetics::getDeltaSSEntropy(), GasKinetics::getDeltaSSEntropy(), InterfaceKinetics::getDeltaSSEntropy(), AqueousKinetics::getDestructionRates(), GasKinetics::getDestructionRates(), InterfaceKinetics::getDestructionRates(), AqueousKinetics::getNetProductionRates(), GasKinetics::getNetProductionRates(), InterfaceKinetics::getNetProductionRates(), AqueousKinetics::init(), GasKinetics::init(), InterfaceKinetics::init(), and Kinetics::operator=().

vector_fp m_perturb

protectedinherited

Vector of perturbation factors for each reaction's rate of progress vector.

It is initialized to one.

Definition at line 1009 of file Kinetics.h.

Referenced by EdgeKinetics::finalize(), AqueousKinetics::finalize(), GasKinetics::finalize(), InterfaceKinetics::finalize(), AqueousKinetics::getFwdRateConstants(), GasKinetics::getFwdRateConstants(), InterfaceKinetics::getFwdRateConstants(), Kinetics::incrementRxnCount(), Kinetics::multiplier(), Kinetics::operator=(), Kinetics::setMultiplier(), and InterfaceKinetics::updateROP().

std::vector<std::vector<size_t> > m_reactants

protectedinherited

This is a vector of vectors containing the reactants for each reaction.

The outer vector is over the number of reactions, m_ii. The inner vector is a list of species indices. If the stoichiometric coefficient for a reactant is greater than one, then the reactant is listed contiguously in the vector a number of times equal to its stoichiometric coefficient. NOTE: These vectors will be wrong if there are real stoichiometric coefficients in the expression.

Definition at line 1022 of file Kinetics.h.

Referenced by Kinetics::operator=(), and Kinetics::reactants().

std::vector<std::vector<size_t> > m_products

protectedinherited

This is a vector of vectors containing the products for each reaction.

The outer vector is over the number of reactions, m_ii. The inner vector is a list of species indices. If the stoichiometric coefficient for a product is greater than one, then the reactant is listed contiguously in the vector a number of times equal to its stoichiometric coefficient. NOTE: These vectors will be wrong if there are real stoichiometric coefficients in the expression.

Definition at line 1035 of file Kinetics.h.

Referenced by Kinetics::operator=(), and Kinetics::products().

std::vector<thermo_t*> m_thermo

protectedinherited

m_thermo is a vector of pointers to ThermoPhase objects that are involved with this kinetics operator

For homogeneous kinetics applications, this vector will only have one entry. For interfacial reactions, this vector will consist of multiple entries; some of them will be surface phases, and the other ones will be bulk phases. The order that the objects are listed determines the order in which the species comprising each phase are listed in the source term vector, originating from the reaction mechanism.

Note that this kinetics object doesn't own these ThermoPhase objects and is not responsible for creating or deleting them.

Definition at line 1052 of file Kinetics.h.

Referenced by Kinetics::addPhase(), Kinetics::assignShallowPointers(), InterfaceKinetics::finalize(), Kinetics::finalize(), GRI_30_Kinetics::gri30_updateKc(), Kinetics::kineticsSpeciesIndex(), Kinetics::nPhases(), Kinetics::operator=(), Kinetics::phase(), InterfaceKinetics::phaseExistence(), InterfaceKinetics::phaseStability(), Kinetics::selectPhase(), InterfaceKinetics::setPhaseExistence(), InterfaceKinetics::setPhaseStability(), Kinetics::speciesPhase(), and Kinetics::thermo().

std::vector<size_t> m_start

protectedinherited

m_start is a vector of integers specifying the beginning position for the species vector for the n'th phase in the kinetics class.

Definition at line 1059 of file Kinetics.h.

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

protectedinherited

Mapping of the phase id, i.e., the id attribute in the xml phase element to the position of the phase within the kinetics object.

Positions start with the value of 1. The member function, phaseIndex() decrements by one before returning the index value, so that missing phases return -1.

Definition at line 1069 of file Kinetics.h.

Referenced by Kinetics::addPhase(), Kinetics::operator=(), and Kinetics::phaseIndex().

size_t m_surfphase

protectedinherited

Index in the list of phases of the one surface phase.

Definition at line 1075 of file Kinetics.h.

Referenced by Kinetics::addPhase(), Kinetics::operator=(), and Kinetics::surfacePhaseIndex().

size_t m_rxnphase

protectedinherited

Phase Index where reactions are assumed to be taking place.

We calculate this by assuming that the phase with the lowest dimensionality is the phase where reactions are taking place