Cantera  2.2.1
Interface Class Reference

An interface between multiple bulk phases. More...

#include <Interface.h>

Inheritance diagram for Interface:
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Collaboration diagram for Interface:
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## Public Member Functions

Interface (const std::string &infile, std::string id, std::vector< Cantera::ThermoPhase * > otherPhases)
Constructor. More...

Interface (const Interface &ii)
Copy Constructor. More...

Interfaceoperator= (const Interface &right)
Assignment operator. More...

bool operator! ()
Not operator. More...

return whether the object has been instantiated More...

Public Member Functions inherited from SurfPhase
SurfPhase (doublereal n0=1.0)
Constructor. More...

SurfPhase (const std::string &infile, std::string id)
Construct and initialize a SurfPhase ThermoPhase object directly from an ASCII input file. More...

SurfPhase (XML_Node &xmlphase)
Construct and initialize a SurfPhase ThermoPhase object directly from an XML database. More...

SurfPhase (const SurfPhase &right)
Copy Constructor. More...

SurfPhaseoperator= (const SurfPhase &right)
Assignment operator. More...

ThermoPhaseduplMyselfAsThermoPhase () const
Duplicator from the ThermoPhase parent class. More...

virtual int eosType () const
Equation of state type flag. More...

virtual doublereal enthalpy_mole () const
Return the Molar Enthalpy. Units: J/kmol. More...

virtual doublereal intEnergy_mole () const
Return the Molar Internal Energy. Units: J/kmol. More...

virtual doublereal entropy_mole () const
Return the Molar Entropy. Units: J/kmol-K. More...

virtual doublereal cp_mole () const
Molar heat capacity at constant pressure. Units: J/kmol/K. More...

virtual doublereal cv_mole () const
Molar heat capacity at constant volume. Units: J/kmol/K. More...

virtual void getChemPotentials (doublereal *mu) const
Get the species chemical potentials. Units: J/kmol. More...

virtual void getPartialMolarEnthalpies (doublereal *hbar) const
Returns an array of partial molar enthalpies for the species in the mixture. More...

virtual void getPartialMolarEntropies (doublereal *sbar) const
Returns an array of partial molar entropies of the species in the solution. More...

virtual void getPartialMolarCp (doublereal *cpbar) const
Return an array of partial molar heat capacities for the species in the mixture. More...

virtual void getPartialMolarVolumes (doublereal *vbar) const
Return an array of partial molar volumes for the species in the mixture. More...

virtual void getStandardChemPotentials (doublereal *mu0) const
Get the array of chemical potentials at unit activity for the standard state species at the current T and P of the solution. More...

virtual void getActivityConcentrations (doublereal *c) const
Return a vector of activity concentrations for each species. More...

virtual doublereal standardConcentration (size_t k=0) const
Return the standard concentration for the kth species. More...

virtual doublereal logStandardConc (size_t k=0) const
Return the log of the standard concentration for the kth species. More...

virtual void setParameters (int n, doublereal *const c)
Set the equation of state parameters from the argument list. More...

virtual void setParametersFromXML (const XML_Node &thermoData)
Set the Equation-of-State parameters by reading an XML Node Input. More...

virtual void initThermo ()
Initialize the SurfPhase object after all species have been set up. More...

virtual void setStateFromXML (const XML_Node &state)
Set the initial state of the Surface Phase from an XML_Node. More...

doublereal siteDensity ()
Returns the site density. More...

void setSiteDensity (doublereal n0)
Set the site density of the surface phase (kmol m-2) More...

virtual void getGibbs_RT (doublereal *grt) const
Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution. More...

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. More...

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. More...

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. More...

virtual void getStandardVolumes (doublereal *vol) const
Get the molar volumes of the species standard states at the current T and P of the solution. More...

virtual doublereal pressure () const
Return the thermodynamic pressure (Pa). More...

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

virtual void getPureGibbs (doublereal *g) const
Get the Gibbs functions for the standard state of the species at the current T and P of the solution. More...

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. More...

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. More...

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. More...

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. More...

void setCoverages (const doublereal *theta)
Set the surface site fractions to a specified state. More...

void setCoveragesNoNorm (const doublereal *theta)
Set the surface site fractions to a specified state. More...

void setCoveragesByName (const std::string &cov)
Set the coverages from a string of colon-separated name:value pairs. More...

void setCoveragesByName (const compositionMap &cov)
Set the coverages from a map of name:value pairs. More...

void getCoverages (doublereal *theta) const
Return a vector of surface coverages. More...

Public Member Functions inherited from ThermoPhase
ThermoPhase ()
Constructor. More...

virtual ~ThermoPhase ()
Destructor. Deletes the species thermo manager. More...

ThermoPhase (const ThermoPhase &right)
Copy Constructor for the ThermoPhase object. More...

ThermoPhaseoperator= (const ThermoPhase &right)
Assignment operator. More...

doublereal _RT () const
Return the Gas Constant multiplied by the current temperature. More...

virtual doublereal refPressure () const
Returns the reference pressure in Pa. More...

virtual doublereal minTemp (size_t k=npos) const
Minimum temperature for which the thermodynamic data for the species or phase are valid. More...

doublereal Hf298SS (const int k) const
Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More...

virtual void modifyOneHf298SS (const size_t k, const doublereal Hf298New)
Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More...

virtual doublereal maxTemp (size_t k=npos) const
Maximum temperature for which the thermodynamic data for the species are valid. More...

bool chargeNeutralityNecessary () const
Returns the chargeNeutralityNecessity boolean. More...

virtual doublereal gibbs_mole () const
Molar Gibbs function. Units: J/kmol. More...

virtual doublereal cv_vib (int, double) const

virtual doublereal isothermalCompressibility () const
Returns the isothermal compressibility. Units: 1/Pa. More...

virtual doublereal thermalExpansionCoeff () const
Return the volumetric thermal expansion coefficient. Units: 1/K. More...

void setElectricPotential (doublereal v)
Set the electric potential of this phase (V). More...

doublereal electricPotential () const
Returns the electric potential of this phase (V). More...

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. More...

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. More...

virtual void getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const
Returns the units of the standard and generalized concentrations. More...

virtual void getActivities (doublereal *a) const
Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More...

virtual void getActivityCoefficients (doublereal *ac) const
Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration. More...

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. More...

virtual void getChemPotentials_RT (doublereal *mu) const
Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More...

void getElectrochemPotentials (doublereal *mu) const
Get the species electrochemical potentials. More...

virtual void getPartialMolarIntEnergies (doublereal *ubar) const
Return an array of partial molar internal energies for the species in the mixture. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

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. More...

virtual void getStandardVolumes_ref (doublereal *vol) const
Get the molar volumes of the species reference states at the current T and P_ref of the solution. More...

virtual void setReferenceComposition (const doublereal *const x)
Sets the reference composition. More...

virtual void getReferenceComposition (doublereal *const x) const
Gets the reference composition. More...

doublereal enthalpy_mass () const
Specific enthalpy. More...

doublereal intEnergy_mass () const
Specific internal energy. More...

doublereal entropy_mass () const
Specific entropy. More...

doublereal gibbs_mass () const
Specific Gibbs function. More...

doublereal cp_mass () const
Specific heat at constant pressure. More...

doublereal cv_mass () const
Specific heat at constant volume. More...

virtual void setState_TPX (doublereal t, doublereal p, const doublereal *x)
Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void setState_TPX (doublereal t, doublereal p, const compositionMap &x)
Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void setState_TPX (doublereal t, doublereal p, const std::string &x)
Set the temperature (K), pressure (Pa), and mole fractions. More...

virtual void setState_TPY (doublereal t, doublereal p, const doublereal *y)
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual void setState_TPY (doublereal t, doublereal p, const compositionMap &y)
Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More...

virtual 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. More...

virtual void setState_TP (doublereal t, doublereal p)
Set the temperature (K) and pressure (Pa) More...

virtual void setState_PX (doublereal p, doublereal *x)
Set the pressure (Pa) and mole fractions. More...

virtual void setState_PY (doublereal p, doublereal *y)
Set the internally stored pressure (Pa) and mass fractions. More...

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. More...

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). More...

virtual void setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4)
Set the specific entropy (J/kg/K) and pressure (Pa). More...

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). More...

void equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0)
Equilibrate a ThermoPhase object. More...

virtual void setToEquilState (const doublereal *lambda_RT)
This method is used by the ChemEquil equilibrium solver. More...

void setElementPotentials (const vector_fp &lambda)
Stores the element potentials in the ThermoPhase object. More...

bool getElementPotentials (doublereal *lambda) const
Returns the element potentials stored in the ThermoPhase object. More...

virtual doublereal critTemperature () const
Critical temperature (K). More...

virtual doublereal critPressure () const
Critical pressure (Pa). More...

virtual doublereal critVolume () const
Critical volume (m3/kmol). More...

virtual doublereal critCompressibility () const
Critical compressibility (unitless). More...

virtual doublereal critDensity () const
Critical density (kg/m3). More...

virtual doublereal satTemperature (doublereal p) const
Return the saturation temperature given the pressure. More...

virtual doublereal satPressure (doublereal t)
Return the saturation pressure given the temperature. More...

virtual doublereal vaporFraction () const
Return the fraction of vapor at the current conditions. More...

virtual void setState_Tsat (doublereal t, doublereal x)
Set the state to a saturated system at a particular temperature. More...

virtual void setState_Psat (doublereal p, doublereal x)
Set the state to a saturated system at a particular pressure. More...

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

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. More...

const std::vector< const
XML_Node * > &
speciesData () const
Return a pointer to the vector of XML nodes containing the species data for this phase. More...

void setSpeciesThermo (SpeciesThermo *spthermo)
Install a species thermodynamic property manager. More...

virtual SpeciesThermospeciesThermo (int k=-1)
Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More...

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

virtual void initThermoXML (XML_Node &phaseNode, const std::string &id)
Import and initialize a ThermoPhase object using an XML tree. More...

virtual void installSlavePhases (Cantera::XML_Node *phaseNode)
Add in species from Slave phases. More...

virtual void getParameters (int &n, doublereal *const c) const
Get the equation of state parameters in a vector. More...

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. More...

virtual void getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const
Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More...

virtual void getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const
Get the array of log species mole number derivatives of the log activity coefficients. More...

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. More...

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

virtual std::string report (bool show_thermo=true, doublereal threshold=-1e-14) const
returns a summary of the state of the phase as a string More...

virtual void reportCSV (std::ofstream &csvFile) const
returns a summary of the state of the phase to a comma separated file. More...

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

virtual ~Phase ()
Destructor. More...

Phase (const Phase &right)
Copy Constructor. More...

Phaseoperator= (const Phase &right)
Assignment operator. More...

XML_Nodexml () const
Returns a const reference to the XML_Node that describes the phase. More...

void setXMLdata (XML_Node &xmlPhase)
Stores the XML tree information for the current phase. More...

void saveState (vector_fp &state) const
Save the current internal state of the phase Write to vector 'state' the current internal state. More...

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

void restoreState (const vector_fp &state)
Restore a state saved on a previous call to saveState. More...

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

doublereal molecularWeight (size_t k) const
Molecular weight of species k. More...

void getMolecularWeights (vector_fp &weights) const
Copy the vector of molecular weights into vector weights. More...

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

const vector_fpmolecularWeights () const
Return a const reference to the internal vector of molecular weights. More...

doublereal size (size_t k) const
This routine returns the size of species k. More...

doublereal charge (size_t k) const
Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More...

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

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

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

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

std::string id () const
Return the string id for the phase. More...

void setID (const std::string &id)
Set the string id for the phase. More...

std::string name () const
Return the name of the phase. More...

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

std::string elementName (size_t m) const
Name of the element with index m. More...

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

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

doublereal atomicWeight (size_t m) const
Atomic weight of element m. More...

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

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

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

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

const vector_fpatomicWeights () const
Return a read-only reference to the vector of atomic weights. More...

size_t nElements () const
Number of elements. More...

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

void checkElementArraySize (size_t mm) const
Check that an array size is at least nElements() Throws an exception if mm is less than nElements(). More...

doublereal nAtoms (size_t k, size_t m) const
Number of atoms of element m in species k. More...

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

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

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

std::string speciesSPName (int k) const
Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More...

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

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

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

void checkSpeciesArraySize (size_t kk) const
Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More...

void setMoleFractionsByName (const compositionMap &xMap)
Set the species mole fractions by name. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

void getMoleFractionsByName (compositionMap &x) const
Get the mole fractions by name. More...

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

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

doublereal moleFraction (const std::string &name) const
Return the mole fraction of a single species. More...

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

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

doublereal massFraction (const std::string &name) const
Return the mass fraction of a single species. More...

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

virtual void setMoleFractions (const doublereal *const x)
Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector. More...

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

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

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

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

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

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

doublereal concentration (const size_t k) const
Concentration of species k. More...

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

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

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

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

doublereal temperature () const
Temperature (K). More...

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

doublereal molarDensity () const
Molar density (kmol/m^3). More...

doublereal molarVolume () const
Molar volume (m^3/kmol). More...

virtual void setDensity (const doublereal density_)
Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable. More...

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

virtual void setTemperature (const doublereal temp)
Set the internally stored temperature of the phase (K). More...

doublereal mean_X (const doublereal *const Q) const
Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal mean_X (const vector_fp &Q) const
Evaluate the mole-fraction-weighted mean of an array Q. More...

doublereal mean_Y (const doublereal *const Q) const
Evaluate the mass-fraction-weighted mean of an array Q. More...

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

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

doublereal sum_xlogQ (doublereal *const Q) const
Evaluate $$\sum_k X_k \log Q_k$$. More...

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

Add an element from an XML specification. More...

void addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

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

Add all elements referenced in an XML_Node tree. More...

void freezeElements ()

bool elementsFrozen ()
True if freezeElements has been called. More...

size_t addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More...

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

void addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0)
Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. More...

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

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

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

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

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

Public Member Functions inherited from InterfaceKinetics
InterfaceKinetics (thermo_t *thermo=0)
Constructor. More...

virtual ~InterfaceKinetics ()
Destructor. More...

InterfaceKinetics (const InterfaceKinetics &right)
Copy Constructor. More...

InterfaceKineticsoperator= (const InterfaceKinetics &right)
Assignment operator. More...

virtual KineticsduplMyselfAsKinetics (const std::vector< thermo_t * > &tpVector) const
Duplication routine for objects which inherit from Kinetics. More...

virtual int type () const
Identifies the kinetics manager type. More...

void setElectricPotential (int n, doublereal V)
Set the electric potential in the nth phase. More...

virtual void updateROP ()
Internal routine that updates the Rates of Progress of the reactions. More...

void _update_rates_T ()
Update properties that depend on temperature. More...

void _update_rates_phi ()
Update properties that depend on the electric potential. More...

void _update_rates_C ()
Update properties that depend on the species mole fractions and/or concentration,. More...

Advance the surface coverages in time. More...

void solvePseudoSteadyStateProblem (int ifuncOverride=-1, doublereal timeScaleOverride=1.0)
Solve for the pseudo steady-state of the surface problem. More...

void setIOFlag (int ioFlag)

void checkPartialEquil ()

virtual void updateMu0 ()
Update the standard state chemical potentials and species equilibrium constant entries. More...

size_t reactionNumber () const
Number of reactions in the mechanism. More...

void updateKc ()
Update the equilibrium constants and stored electrochemical potentials in molar units for all reversible reactions and for all species. More...

void applyVoltageKfwdCorrection (doublereal *const kfwd)
Apply modifications for the forward reaction rate for interfacial charge transfer reactions. More...

void convertExchangeCurrentDensityFormulation (doublereal *const kfwd)
When an electrode reaction rate is optionally specified in terms of its exchange current density, adjust kfwd to the standard reaction rate constant form and units. More...

void setPhaseExistence (const size_t iphase, const int exists)
Set the existence of a phase in the reaction object. More...

void setPhaseStability (const size_t iphase, const int isStable)
Set the stability of a phase in the reaction object. More...

int phaseExistence (const size_t iphase) const
Gets the phase existence int for the ith phase. More...

int phaseStability (const size_t iphase) const
Gets the phase stability int for the ith phase. More...

virtual void determineFwdOrdersBV (ReactionData &rdata, vector_fp &fwdFullorders)

virtual void determineFwdOrdersBV (ElectrochemicalReaction &r, vector_fp &fwdFullorders)

virtual void getEquilibriumConstants (doublereal *kc)
Equilibrium constant for all reactions including the voltage term. More...

void updateExchangeCurrentQuantities ()
values needed to convert from exchange current density to surface reaction rate. More...

virtual void getDeltaGibbs (doublereal *deltaG)
Return the vector of values for the reaction Gibbs free energy change. More...

virtual void getDeltaElectrochemPotentials (doublereal *deltaM)
Return the vector of values for the reaction electrochemical free energy change. More...

virtual void getDeltaEnthalpy (doublereal *deltaH)
Return the vector of values for the reactions change in enthalpy. More...

virtual void getDeltaEntropy (doublereal *deltaS)
Return the vector of values for the reactions change in entropy. More...

virtual void getDeltaSSGibbs (doublereal *deltaG)
Return the vector of values for the reaction standard state Gibbs free energy change. More...

virtual void getDeltaSSEnthalpy (doublereal *deltaH)
Return the vector of values for the change in the standard state enthalpies of reaction. More...

virtual void getDeltaSSEntropy (doublereal *deltaS)
Return the vector of values for the change in the standard state entropies for each reaction. More...

virtual void getActivityConcentrations (doublereal *const conc)
Get the vector of activity concentrations used in the kinetics object. More...

doublereal electrochem_beta (size_t irxn) const
Return the charge transfer rxn Beta parameter for the ith reaction. More...

virtual bool isReversible (size_t i)
True if reaction i has been declared to be reversible. More...

virtual void getFwdRateConstants (doublereal *kfwd)
Return the forward rate constants. More...

virtual void getRevRateConstants (doublereal *krev, bool doIrreversible=false)
Return the reverse rate constants. More...

Add a phase to the kinetics manager object. More...

virtual void init ()
Prepare the class for the addition of reactions. More...

Add a single reaction to the mechanism. More...

virtual bool addReaction (shared_ptr< Reaction > r)
Add a single reaction to the mechanism. More...

virtual void modifyReaction (size_t i, shared_ptr< Reaction > rNew)
Modify the rate expression associated with a reaction. More...

virtual void finalize ()
Finish adding reactions and prepare for use. More...

Public Member Functions inherited from Kinetics
void incrementRxnCount ()
Increment the number of reactions in the mechanism by one. More...

virtual std::pair< size_t, size_t > checkDuplicates (bool throw_err=true) const
Check for duplicate reactions. More...

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

Kinetics ()
Default constructor. More...

virtual ~Kinetics ()
Destructor. More...

Kinetics (const Kinetics &)
Copy Constructor for the Kinetics object. More...

Kineticsoperator= (const Kinetics &right)
Assignment operator. More...

virtual void assignShallowPointers (const std::vector< thermo_t * > &tpVector)
Reassign the pointers within the Kinetics object. More...

size_t nReactions () const
Number of reactions in the reaction mechanism. More...

void checkReactionIndex (size_t m) const
Check that the specified reaction index is in range Throws an exception if i is greater than nReactions() More...

void checkReactionArraySize (size_t ii) const
Check that an array size is at least nReactions() Throws an exception if ii is less than nReactions(). More...

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

void checkSpeciesArraySize (size_t mm) const
Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More...

size_t nPhases () const
The number of phases participating in the reaction mechanism. More...

void checkPhaseIndex (size_t m) const
Check that the specified phase index is in range Throws an exception if m is greater than nPhases() More...

void checkPhaseArraySize (size_t mm) const
Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases(). More...

size_t phaseIndex (const std::string &ph)
Return the phase index of a phase in the list of phases defined within the object. More...

size_t surfacePhaseIndex ()
This returns the integer index of the phase which has ThermoPhase type cSurf. More...

size_t reactionPhaseIndex ()
Phase where the reactions occur. More...

thermo_tthermo (size_t n=0)
This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism. More...

const thermo_tthermo (size_t n=0) const

size_t nTotalSpecies () const
The total number of species in all phases participating in the kinetics mechanism. More...

size_t kineticsSpeciesIndex (size_t k, size_t n) const
The location of species k of phase n in species arrays. More...

std::string kineticsSpeciesName (size_t k) const
Return the name of the kth species in the kinetics manager. More...

size_t kineticsSpeciesIndex (const std::string &nm) const
This routine will look up a species number based on the input std::string nm. More...

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. More...

thermo_tspeciesPhase (const std::string &nm)
This function looks up the name of a species and returns a reference to the ThermoPhase object of the phase where the species resides. More...

thermo_tspeciesPhase (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. More...

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. More...

virtual void getFwdRatesOfProgress (doublereal *fwdROP)
Return the forward rates of progress of the reactions. More...

virtual void getRevRatesOfProgress (doublereal *revROP)
Return the Reverse rates of progress of the reactions. More...

virtual void getNetRatesOfProgress (doublereal *netROP)
Net rates of progress. More...

virtual void getReactionDelta (const doublereal *property, doublereal *deltaProperty)
Change in species properties. More...

virtual void getRevReactionDelta (const doublereal *g, doublereal *dg)
Given an array of species properties 'g', return in array 'dg' the change in this quantity in the reversible reactions. More...

virtual void getCreationRates (doublereal *cdot)
Species creation rates [kmol/m^3/s or kmol/m^2/s]. More...

virtual void getDestructionRates (doublereal *ddot)
Species destruction rates [kmol/m^3/s or kmol/m^2/s]. More...

virtual void getNetProductionRates (doublereal *wdot)
Species net production rates [kmol/m^3/s or kmol/m^2/s]. More...

virtual double reactantStoichCoeff (size_t k, size_t i) const
Stoichiometric coefficient of species k as a reactant in reaction i. More...

virtual double productStoichCoeff (size_t k, size_t i) const
Stoichiometric coefficient of species k as a product in reaction i. More...

virtual doublereal reactantOrder (size_t k, size_t i) const
Reactant order of species k in reaction i. More...

virtual doublereal productOrder (int k, int i) const
product Order of species k in reaction i. More...

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. More...

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. More...

virtual int reactionType (size_t i) const
Flag specifying the type of reaction. More...

const std::string & reactionString (size_t i) const
Return a string representing the reaction. More...

const std::string & reactantString (size_t i) const
Returns a string containing the reactants side of the reaction equation. More...

const std::string & productString (size_t i) const
Returns a string containing the products side of the reaction equation. More...

shared_ptr< Reactionreaction (size_t i)
Return the Reaction object for reaction i. More...

void skipUndeclaredSpecies (bool skip)
Determine behavior when adding a new reaction that contains species not defined in any of the phases associated with this kinetics manager. More...

void skipUndeclaredThirdBodies (bool skip)
Determine behavior when adding a new reaction that contains third-body efficiencies for species not defined in any of the phases associated with this kinetics manager. More...

virtual void installReagents (const ReactionData &r)

virtual void installGroups (size_t irxn, const std::vector< grouplist_t > &r, const std::vector< grouplist_t > &p)

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

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

doublereal multiplier (size_t i) const
The current value of the multiplier for reaction i. More...

virtual void setMultiplier (size_t i, doublereal f)
Set the multiplier for reaction i to f. More...

## Protected Attributes

bool m_ok
Flag indicating that the object has been instantiated. More...

Cantera::XML_Nodem_r
XML_Node pointer to the XML File object that contains the Surface and the Interfacial Reaction object description. More...

Protected Attributes inherited from SurfPhase
doublereal m_n0
Surface site density (kmol m-2) More...

doublereal m_logn0
log of the surface site density More...

doublereal m_press
Current value of the pressure (Pa) More...

vector_fp m_h0
Temporary storage for the reference state enthalpies. More...

vector_fp m_s0
Temporary storage for the reference state entropies. More...

vector_fp m_cp0
Temporary storage for the reference state heat capacities. More...

vector_fp m_mu0
Temporary storage for the reference state Gibbs energies. More...

vector_fp m_work
Temporary work array. More...

vector_fp m_logsize
vector storing the log of the size of each species. More...

Protected Attributes inherited from ThermoPhase
SpeciesThermom_spthermo
Pointer to the calculation manager for species reference-state thermodynamic properties. More...

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

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

vector_fp m_lambdaRRT
Vector of element potentials. More...

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

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

int m_ssConvention
Contains the standard state convention. More...

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

doublereal m_tlast
last value of the temperature processed by reference state More...

Protected Attributes inherited from Phase
ValueCache m_cache
Cached for saved calculations within each ThermoPhase. More...

size_t m_kk
Number of species in the phase. More...

size_t m_ndim
Dimensionality of the phase. More...

vector_fp m_speciesComp
Atomic composition of the species. More...

vector_fp m_speciesSize
Vector of species sizes. More...

vector_fp m_speciesCharge
Vector of species charges. length m_kk. More...

std::map< std::string,
shared_ptr< Species > >
m_species

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

Protected Attributes inherited from InterfaceKinetics
vector_fp m_grt
Temporary work vector of length m_kk. More...

std::vector< size_t > m_revindex
List of reactions numbers which are reversible reactions. More...

Rate1< SurfaceArrheniusm_rates
Templated class containing the vector of reactions for this interface. More...

bool m_redo_rates

std::vector< size_t > m_irrev
Vector of irreversible reaction numbers. More...

size_t m_nirrev
Number of irreversible reactions in the mechanism. More...

size_t m_nrev
Number of reversible reactions in the mechanism. More...

vector_fp m_conc
Array of concentrations for each species in the kinetics mechanism. More...

vector_fp m_actConc
Array of activity concentrations for each species in the kinetics object. More...

vector_fp m_mu0
Vector of standard state chemical potentials for all species. More...

vector_fp m_mu
Vector of chemical potentials for all species. More...

vector_fp m_mu0_Kc
Vector of standard state electrochemical potentials modified by a standard concentration term. More...

vector_fp m_phi
Vector of phase electric potentials. More...

vector_fp m_pot
Vector of potential energies due to Voltages. More...

vector_fp deltaElectricEnergy_
Storage for the net electric energy change due to reaction. More...

vector_fp m_E
Vector of raw activation energies for the reactions. More...

SurfPhasem_surf
Pointer to the single surface phase. More...

ImplicitSurfChemm_integrator
Pointer to the Implicit surface chemistry object. More...

vector_fp m_beta
Electrochemical transfer coefficient for the forward direction. More...

std::vector< size_t > m_ctrxn
Vector of reaction indexes specifying the id of the current transfer reactions in the mechanism. More...

std::vector< size_t > m_ctrxn_BVform
Vector of Reactions which follow the Butler-Volmer methodology for specifying the exchange current density first. More...

vector_int m_ctrxn_ecdf
Vector of booleans indicating whether the charge transfer reaction rate constant is described by an exchange current density rate constant expression. More...

std::vector< RxnOrders * > m_ctrxn_ROPOrdersList_
Vector of booleans indicating whether the charge transfer reaction rate constant is described by an exchange current density rate constant expression. More...

std::vector< RxnOrders * > m_ctrxn_FwdOrdersList_
Reaction Orders for the case where the forwards rate of progress is being calculated. More...

vector_fp m_ctrxn_resistivity_

vector_fp m_StandardConc
Vector of standard concentrations. More...

vector_fp m_deltaG0
Vector of delta G^0, the standard state Gibbs free energies for each reaction. More...

vector_fp m_deltaG
Vector of deltaG[] of reaction, the delta Gibbs free energies for each reaction. More...

vector_fp m_ProdStanConcReac
Vector of the products of the standard concentrations of the reactants. More...

doublereal m_logp0

doublereal m_logc0

bool m_ROP_ok

doublereal m_temp
Current temperature of the data. More...

doublereal m_logtemp
Current log of the temperature. More...

bool m_finalized
Boolean indicating whether mechanism has been finalized. More...

bool m_has_coverage_dependence
Boolean flag indicating whether any reaction in the mechanism has a coverage dependent forward reaction rate. More...

bool m_has_electrochem_rxns
Boolean flag indicating whether any reaction in the mechanism has a beta electrochemical parameter. More...

bool m_has_exchange_current_density_formulation
Boolean flag indicating whether any reaction in the mechanism is described by an exchange current density expression. More...

int m_phaseExistsCheck
Int flag to indicate that some phases in the kinetics mechanism are non-existent. More...

std::vector< bool > m_phaseExists
Vector of booleans indicating whether phases exist or not. More...

std::vector< int > m_phaseIsStable
Vector of int indicating whether phases are stable or not. More...

std::vector< std::vector< bool > > m_rxnPhaseIsReactant
Vector of vector of booleans indicating whether a phase participates in a reaction as a reactant. More...

std::vector< std::vector< bool > > m_rxnPhaseIsProduct
Vector of vector of booleans indicating whether a phase participates in a reaction as a product. More...

std::vector< std::pair< size_t,
double > >
m_sticking_orders
Pairs of (reaction index, total order) for sticking reactions, which are needed to compute the dependency of the rate constant on the site density. More...

int m_ioFlag

Protected Attributes inherited from Kinetics
ValueCache m_cache
Cache for saved calculations within each Kinetics object. More...

size_t m_ii
Number of reactions in the mechanism. More...

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

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

std::vector< shared_ptr
< Reaction > >
m_reactions
Vector of Reaction objects represented by this Kinetics manager. More...

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

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

std::vector< std::map< size_t,
doublereal > >
m_rrxn
m_rrxn is a vector of maps, containing the reactant stoichiometric coefficient information More...

std::vector< std::map< size_t,
doublereal > >
m_prxn
m_prxn is a vector of maps, containing the reactant stoichiometric coefficient information More...

std::vector< int > m_rxntype

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

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. More...

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. More...

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

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

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

std::vector< std::string > m_rxneqn
Representation of each reaction equation. More...

std::vector< std::string > m_reactantStrings
Representation of the reactant side of each reaction equation. More...

std::vector< std::string > m_productStrings
Representation of the product side of each reaction equation. More...

vector_fp m_rfn
Forward rate constant for each reaction. More...

vector_fp m_rkcn
Reciprocal of the equilibrium constant in concentration units. More...

vector_fp m_ropf
Forward rate-of-progress for each reaction. More...

vector_fp m_ropr
Reverse rate-of-progress for each reaction. More...

vector_fp m_ropnet
Net rate-of-progress for each reaction. More...

bool m_skipUndeclaredSpecies

bool m_skipUndeclaredThirdBodies

StoichManagerN m_reactantStoich
Stoichiometry manager for the reactants for each reaction. More...

StoichManagerN m_revProductStoich
Stoichiometry manager for the products of reversible reactions. More...

StoichManagerN m_irrevProductStoich
Stoichiometry manager for the products of irreversible reactions. More...

Public Attributes inherited from Phase
enum CT_RealNumber_Range_Behavior realNumberRangeBehavior_
Overflow behavior of real number calculations involving this thermo object. More...

Protected Member Functions inherited from ThermoPhase
virtual void getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const
Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method. More...

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

Protected Member Functions inherited from InterfaceKinetics
SurfaceArrhenius buildSurfaceArrhenius (size_t i, InterfaceReaction &r)
Build a SurfaceArrhenius object from a Reaction, taking into account the possible sticking coefficient form and coverage dependencies. More...

void applyStickingCorrection (double *kf)

Protected Member Functions inherited from Kinetics
double checkDuplicateStoich (std::map< int, double > &r1, std::map< int, double > &r2) const
Check whether r1 and r2 represent duplicate stoichiometries This function returns a ratio if two reactions are duplicates of one another, and 0.0 otherwise. More...

void checkReactionBalance (const Reaction &R)
Check that the specified reaction is balanced (same number of atoms for each element in the reactants and products). More...

## Detailed Description

An interface between multiple bulk phases.

This class is defined mostly for convenience. It inherits both from Cantera::SurfPhase and Cantera::InterfaceKinetics. It therefore represents a surface phase, and also acts as the kinetics manager to manage reactions occurring on the surface, possibly involving species from other phases.

Definition at line 21 of file Interface.h.

## Constructor & Destructor Documentation

 Interface ( const std::string & infile, std::string id, std::vector< Cantera::ThermoPhase * > otherPhases )
inline

Constructor.

Construct an Interface instance from a specification in an input file.

Parameters
 infile Cantera input file in CTI or CTML format. id Identification string to distinguish between multiple definitions within one input file. otherPhases Neighboring phases that may participate in the reactions on this interface. Don't include the surface phase

Definition at line 37 of file Interface.h.

 Interface ( const Interface & ii )
inline

Copy Constructor.

Parameters
 ii Interface object to be copied.

Definition at line 60 of file Interface.h.

## Member Function Documentation

 Interface& operator= ( const Interface & right )
inline

Assignment operator.

Parameters
 right Interface object to be copied.

Definition at line 71 of file Interface.h.

 bool operator! ( )
inline

Not operator.

Definition at line 83 of file Interface.h.

References Interface::m_ok.

inlinevirtual

return whether the object has been instantiated

Returns
Returns a bool.

Reimplemented from InterfaceKinetics.

Definition at line 91 of file Interface.h.

References Interface::m_ok.

## Member Data Documentation

 bool m_ok
protected

Flag indicating that the object has been instantiated.

Definition at line 97 of file Interface.h.

Referenced by Interface::Interface(), Interface::operator!(), Interface::operator=(), and Interface::ready().

 Cantera::XML_Node* m_r
protected

XML_Node pointer to the XML File object that contains the Surface and the Interfacial Reaction object description.

Definition at line 101 of file Interface.h.

Referenced by Interface::Interface(), and Interface::operator=().

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