Cantera  2.3.0
SingleSpeciesTP Class Reference

The SingleSpeciesTP class is a filter class for ThermoPhase. More...

#include <SingleSpeciesTP.h>

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

SingleSpeciesTP ()
Base empty constructor. More...

SingleSpeciesTP (const SingleSpeciesTP &right)

SingleSpeciesTPoperator= (const SingleSpeciesTP &right)

virtual ThermoPhaseduplMyselfAsThermoPhase () const
Duplication routine for objects which inherit from ThermoPhase. More...

virtual int eosType () const
Returns the equation of state type flag. More...

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

virtual bool addSpecies (shared_ptr< Species > spec)

Molar Thermodynamic Properties of the Solution

These functions are resolved at this level, by reference to the partial molar functions and standard state functions for species 0.

Derived classes don't need to supply entries for these functions.

virtual doublereal enthalpy_mole () const
Molar enthalpy. Units: J/kmol. More...

virtual doublereal intEnergy_mole () const
Molar internal energy. Units: J/kmol. More...

virtual doublereal entropy_mole () const
Molar entropy. Units: J/kmol/K. More...

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

Activities, Standard State, and Activity Concentrations

The activity $$a_k$$ of a species in solution is related to the chemical potential by

$\mu_k = \mu_k^0(T) + \hat R T \log a_k.$

The quantity $$\mu_k^0(T)$$ is the chemical potential at unit activity, which depends only on temperature.

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...

Partial Molar Properties of the Solution

These functions are resolved at this level, by reference to the partial molar functions and standard state functions for species 0.

Derived classes don't need to supply entries for these functions.

virtual void getChemPotentials_RT (doublereal *murt) const
Get the array of non-dimensional species chemical potentials. More...

virtual void getChemPotentials (doublereal *mu) const
Get the array of chemical potentials. More...

virtual void getPartialMolarEnthalpies (doublereal *hbar) const
Get the species partial molar enthalpies. Units: J/kmol. More...

virtual void getPartialMolarIntEnergies (doublereal *ubar) const
Get the species partial molar internal energies. Units: J/kmol. More...

virtual void getPartialMolarEntropies (doublereal *sbar) const
Get the species partial molar entropy. Units: J/kmol K. More...

virtual void getPartialMolarCp (doublereal *cpbar) const
Get the species partial molar Heat Capacities. Units: J/ kmol /K. More...

virtual void getPartialMolarVolumes (doublereal *vbar) const
Get the species partial molar volumes. Units: m^3/kmol. More...

Properties of the Standard State of the Species in the Solution

These functions are the primary way real properties are supplied to derived thermodynamics classes of SingleSpeciesTP.

These functions must be supplied in derived classes. They are not resolved at the SingleSpeciesTP level.

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. More...

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

Thermodynamic Values for the Species Reference State

Almost all functions in this group are resolved by this class.

The internal energy function is not given by this class, since it would involve a specification of the equation of state.

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 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 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 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...

Setting the State

These methods set all or part of the thermodynamic state.

virtual void setMassFractions (const doublereal *const y)
Mass fractions are fixed, with Y[0] = 1.0. More...

virtual void setMoleFractions (const doublereal *const x)
Mole fractions are fixed, with x[0] = 1.0. More...

virtual void setState_HP (double h, double p, double tol=1e-9)
Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More...

virtual void setState_UV (double u, double v, double tol=1e-9)
Set the specific internal energy (J/kg) and specific volume (m^3/kg). More...

virtual void setState_SP (double s, double p, double tol=1e-9)
Set the specific entropy (J/kg/K) and pressure (Pa). More...

virtual void setState_SV (double s, double v, double tol=1e-9)
Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More...

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

ThermoPhase (const ThermoPhase &right)

ThermoPhaseoperator= (const ThermoPhase &right)

doublereal _RT () const
Return the Gas Constant multiplied by the current temperature. 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 size_t 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 void resetHf298 (const size_t k=npos)
Restore the original heat of formation of one or more species. 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 pressure () const
Return the thermodynamic pressure (Pa). More...

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 getActivityConcentrations (doublereal *c) const
This method returns an array of generalized concentrations. 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
Natural logarithm of the standard concentration of the kth species. 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...

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

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

doublereal intEnergy_mass () const
Specific internal energy. Units: J/kg. More...

doublereal entropy_mass () const
Specific entropy. Units: J/kg/K. More...

doublereal gibbs_mass () const
Specific Gibbs function. Units: J/kg. More...

doublereal cp_mass () const
Specific heat at constant pressure. Units: J/kg/K. More...

doublereal cv_mass () const
Specific heat at constant volume. Units: J/kg/K. More...

virtual void setPressure (doublereal p)
Set the internally stored pressure (Pa) at constant temperature and composition. 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_ST (double s, double t, double tol=1e-9)
Set the specific entropy (J/kg/K) and temperature (K). More...

virtual void setState_TV (double t, double v, double tol=1e-9)
Set the temperature (K) and specific volume (m^3/kg). More...

virtual void setState_PV (double p, double v, double tol=1e-9)
Set the pressure (Pa) and specific volume (m^3/kg). More...

virtual void setState_UP (double u, double p, double tol=1e-9)
Set the specific internal energy (J/kg) and pressure (Pa). More...

virtual void setState_VH (double v, double h, double tol=1e-9)
Set the specific volume (m^3/kg) and the specific enthalpy (J/kg) More...

virtual void setState_TH (double t, double h, double tol=1e-9)
Set the temperature (K) and the specific enthalpy (J/kg) More...

virtual void setState_SH (double s, double h, double tol=1e-9)
Set the specific entropy (J/kg/K) and the specific enthalpy (J/kg) More...

virtual void setState_RP (doublereal rho, doublereal p)
Set the density (kg/m**3) and pressure (Pa) at constant composition. More...

virtual void setState_RPX (doublereal rho, doublereal p, const doublereal *x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPX (doublereal rho, doublereal p, const compositionMap &x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPX (doublereal rho, doublereal p, const std::string &x)
Set the density (kg/m**3), pressure (Pa) and mole fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const doublereal *y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const compositionMap &y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. More...

virtual void setState_RPY (doublereal rho, doublereal p, const std::string &y)
Set the density (kg/m**3), pressure (Pa) and mass fractions. 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 bool compatibleWithMultiPhase () const
Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations. 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 void modifySpecies (size_t k, shared_ptr< Species > spec)
Modify the thermodynamic data associated with a species. 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 (MultiSpeciesThermo *spthermo)
Install a species thermodynamic property manager. More...

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

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

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

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

virtual void setParametersFromXML (const XML_Node &eosdata)
Set equation of state parameter values from XML entries. More...

virtual void setStateFromXML (const XML_Node &state)
Set the initial state of the phase to the conditions specified in the state XML element. More...

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

Phase (const Phase &right)

Phaseoperator= (const Phase &right)

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. 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...

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

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

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

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

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

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

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

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

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

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

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

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...

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_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_NoNorm (const doublereal *const y)
Set the mass fractions to the specified values without normalizing. More...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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)

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...

## Protected Member Functions

void _updateThermo () const

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...

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

## Protected Attributes

doublereal m_press
The current pressure of the solution (Pa). It gets initialized to 1 atm. More...

doublereal m_p0

double m_h0_RT
Dimensionless enthalpy at the (mtlast, m_p0) More...

double m_cp0_R
Dimensionless heat capacity at the (mtlast, m_p0) More...

double m_s0_R
Dimensionless entropy at the (mtlast, m_p0) More...

Protected Attributes inherited from ThermoPhase
MultiSpeciesThermom_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. Units are Volts. More...

vector_fp m_lambdaRRT
Vector of element potentials. Length equal to number of elements. 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...

vector_fp 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...

## Detailed Description

The SingleSpeciesTP class is a filter class for ThermoPhase.

What it does is to simplify the construction of ThermoPhase objects by assuming that the phase consists of one and only one type of species. In other words, it's a stoichiometric phase. However, no assumptions are made concerning the thermodynamic functions or the equation of state of the phase. Therefore it's an incomplete description of the thermodynamics. The complete description must be made in a derived class of SingleSpeciesTP.

Several different groups of thermodynamic functions are resolved at this level by this class. For example, All partial molar property routines call their single species standard state equivalents. All molar solution thermodynamic routines call the single species standard state equivalents. Activities routines are resolved at this level, as there is only one species.

It is assumed that the reference state thermodynamics may be obtained by a pointer to a populated species thermodynamic property manager class (see ThermoPhase::m_spthermo). How to relate pressure changes to the reference state thermodynamics is again left open to implementation.

Mole fraction and Mass fraction vectors are assumed to be equal to x[0] = 1 y[0] = 1, respectively. Simplifications to the interface of setState_TPY() and setState_TPX() functions result and are made within the class.

Note, this class can handle the thermodynamic description of one phase of one species. It can not handle the description of phase equilibrium between two phases of a stoichiometric compound (e.g. water liquid and water vapor, below the critical point). However, it may be used to describe the thermodynamics of one phase of such a compound even past the phase equilibrium point, up to the point where the phase itself ceases to be a stable phase.

This class doesn't do much at the initialization level. Its SingleSpeciesTP::initThermo() member does check that one and only one species has been defined to occupy the phase.

Definition at line 56 of file SingleSpeciesTP.h.

## ◆ SingleSpeciesTP()

 SingleSpeciesTP ( )

Base empty constructor.

Definition at line 19 of file SingleSpeciesTP.cpp.

Referenced by SingleSpeciesTP::duplMyselfAsThermoPhase().

## ◆ duplMyselfAsThermoPhase()

 ThermoPhase * duplMyselfAsThermoPhase ( ) const
virtual

Duplication routine for objects which inherit from ThermoPhase.

This virtual routine can be used to duplicate ThermoPhase objects inherited from ThermoPhase even if the application only has a pointer to ThermoPhase to work with.

These routines are basically wrappers around the derived copy constructor.

Deprecated:
To be removed after Cantera 2.3 for all classes derived from ThermoPhase.

Reimplemented from ThermoPhase.

Reimplemented in MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, WaterSSTP, and MineralEQ3.

Definition at line 45 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::SingleSpeciesTP().

## ◆ eosType()

 int eosType ( ) const
virtual

Returns the equation of state type flag.

This is a modified base class. Therefore, if not overridden in derived classes, this call will throw an exception.

Deprecated:
To be removed after Cantera 2.3.

Reimplemented from ThermoPhase.

Reimplemented in MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, WaterSSTP, and MineralEQ3.

Definition at line 50 of file SingleSpeciesTP.cpp.

References Cantera::warn_deprecated().

## ◆ type()

 virtual std::string type ( ) const
inlinevirtual

String indicating the thermodynamic model implemented.

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

Reimplemented from ThermoPhase.

Reimplemented in MetalSHEelectrons, FixedChemPotSSTP, StoichSubstance, WaterSSTP, and MineralEQ3.

Definition at line 73 of file SingleSpeciesTP.h.

## ◆ enthalpy_mole()

 doublereal enthalpy_mole ( ) const
virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 59 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getPartialMolarEnthalpies().

## ◆ intEnergy_mole()

 doublereal intEnergy_mole ( ) const
virtual

Molar internal energy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 66 of file SingleSpeciesTP.cpp.

## ◆ entropy_mole()

 doublereal entropy_mole ( ) const
virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 73 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getPartialMolarEntropies().

## ◆ gibbs_mole()

 doublereal gibbs_mole ( ) const
virtual

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 80 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getChemPotentials().

## ◆ cp_mole()

 doublereal cp_mole ( ) const
virtual

Molar heat capacity at constant pressure. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 90 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, and ThermoPhase::getCp_R().

Referenced by SingleSpeciesTP::cv_mole().

## ◆ cv_mole()

 doublereal cv_mole ( ) const
virtual

Molar heat capacity at constant volume. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 101 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::cp_mole().

## ◆ getActivities()

 virtual void getActivities ( doublereal * a ) const
inlinevirtual

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

We redefine this function to just return 1.0 here.

Parameters
 a Output vector of activities. Length: 1.

Reimplemented from ThermoPhase.

Definition at line 112 of file SingleSpeciesTP.h.

## ◆ getActivityCoefficients()

 virtual void getActivityCoefficients ( doublereal * ac ) const
inlinevirtual

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

Parameters
 ac Output vector of activity coefficients. Length: m_kk.

Reimplemented from ThermoPhase.

Definition at line 116 of file SingleSpeciesTP.h.

## ◆ getChemPotentials_RT()

 void getChemPotentials_RT ( doublereal * murt ) const
virtual

Get the array of non-dimensional species chemical potentials.

These are partial molar Gibbs free energies.

These are the phase, partial molar, and the standard state dimensionless chemical potentials. $$\mu_k / \hat R T$$.

Units: unitless

Parameters
 murt On return, Contains the chemical potential / RT of the single species and the phase. Units are unitless. Length = 1

Reimplemented from ThermoPhase.

Definition at line 128 of file SingleSpeciesTP.cpp.

References ThermoPhase::getStandardChemPotentials(), and ThermoPhase::RT().

## ◆ getChemPotentials()

 void getChemPotentials ( doublereal * mu ) const
virtual

Get the array of chemical potentials.

These are the phase, partial molar, and the standard state chemical potentials. $$\mu(T,P) = \mu^0_k(T,P)$$.

Parameters
 mu On return, Contains the chemical potential of the single species and the phase. Units are J / kmol . Length = 1

Reimplemented from ThermoPhase.

Definition at line 123 of file SingleSpeciesTP.cpp.

References ThermoPhase::getStandardChemPotentials().

Referenced by SingleSpeciesTP::gibbs_mole().

## ◆ getPartialMolarEnthalpies()

 void getPartialMolarEnthalpies ( doublereal * hbar ) const
virtual

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

These are the phase enthalpies. $$h_k$$.

Parameters
 hbar Output vector of species partial molar enthalpies. Length: 1. units are J/kmol.

Reimplemented from ThermoPhase.

Definition at line 134 of file SingleSpeciesTP.cpp.

References ThermoPhase::getEnthalpy_RT(), and ThermoPhase::RT().

Referenced by SingleSpeciesTP::enthalpy_mole().

## ◆ getPartialMolarIntEnergies()

 void getPartialMolarIntEnergies ( doublereal * ubar ) const
virtual

Get the species partial molar internal energies. Units: J/kmol.

These are the phase internal energies. $$u_k$$.

Parameters
 ubar On return, Contains the internal energy of the single species and the phase. Units are J / kmol . Length = 1

Reimplemented from ThermoPhase.

Definition at line 140 of file SingleSpeciesTP.cpp.

References ThermoPhase::getIntEnergy_RT(), and ThermoPhase::RT().

Referenced by SingleSpeciesTP::intEnergy_mole().

## ◆ getPartialMolarEntropies()

 void getPartialMolarEntropies ( doublereal * sbar ) const
virtual

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

This is the phase entropy. $$s(T,P) = s_o(T,P)$$.

Parameters
 sbar On return, Contains the entropy of the single species and the phase. Units are J / kmol / K . Length = 1

Reimplemented from ThermoPhase.

Definition at line 146 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, and ThermoPhase::getEntropy_R().

Referenced by SingleSpeciesTP::entropy_mole().

## ◆ getPartialMolarCp()

 void getPartialMolarCp ( doublereal * cpbar ) const
virtual

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

This is the phase heat capacity. $$Cp(T,P) = Cp_o(T,P)$$.

Parameters
 cpbar On return, Contains the heat capacity of the single species and the phase. Units are J / kmol / K . Length = 1

Reimplemented from ThermoPhase.

Definition at line 152 of file SingleSpeciesTP.cpp.

References Cantera::GasConstant, and ThermoPhase::getCp_R().

## ◆ getPartialMolarVolumes()

 void getPartialMolarVolumes ( doublereal * vbar ) const
virtual

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

This is the phase molar volume. $$V(T,P) = V_o(T,P)$$.

Parameters
 vbar On return, Contains the molar volume of the single species and the phase. Units are m^3 / kmol. Length = 1

Reimplemented from ThermoPhase.

Reimplemented in FixedChemPotSSTP.

Definition at line 158 of file SingleSpeciesTP.cpp.

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

## ◆ getPureGibbs()

 void getPureGibbs ( doublereal * gpure ) const
virtual

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 165 of file SingleSpeciesTP.cpp.

References ThermoPhase::getGibbs_RT(), and ThermoPhase::RT().

## ◆ getStandardVolumes()

 void getStandardVolumes ( doublereal * vbar ) const
virtual

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

units = m^3 / kmol

We resolve this function at this level, by assigning the molecular weight divided by the phase density

Parameters
 vbar On output this contains the standard volume of the species and phase (m^3/kmol). Vector of length 1

Reimplemented from ThermoPhase.

Reimplemented in FixedChemPotSSTP.

Definition at line 171 of file SingleSpeciesTP.cpp.

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

## ◆ getEnthalpy_RT_ref()

 void getEnthalpy_RT_ref ( doublereal * hrt ) const
virtual

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 178 of file SingleSpeciesTP.cpp.

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

Referenced by StoichSubstance::getEnthalpy_RT(), and MetalSHEelectrons::getEnthalpy_RT().

## ◆ getGibbs_RT_ref()

 void getGibbs_RT_ref ( doublereal * grt ) const
virtual

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 184 of file SingleSpeciesTP.cpp.

Referenced by SingleSpeciesTP::getGibbs_ref(), and MetalSHEelectrons::getGibbs_RT().

## ◆ getGibbs_ref()

 void getGibbs_ref ( doublereal * g ) const
virtual

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.

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

Reimplemented from ThermoPhase.

Definition at line 190 of file SingleSpeciesTP.cpp.

References SingleSpeciesTP::getGibbs_RT_ref(), and ThermoPhase::RT().

## ◆ getEntropy_R_ref()

 void getEntropy_R_ref ( doublereal * er ) const
virtual

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 196 of file SingleSpeciesTP.cpp.

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

Referenced by StoichSubstance::getEntropy_R(), and MetalSHEelectrons::getEntropy_R().

## ◆ getCp_R_ref()

 void getCp_R_ref ( doublereal * cprt ) const
virtual

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 202 of file SingleSpeciesTP.cpp.

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

## ◆ setMassFractions()

 virtual void setMassFractions ( const doublereal *const y )
inlinevirtual

Mass fractions are fixed, with Y[0] = 1.0.

Reimplemented from Phase.

Definition at line 243 of file SingleSpeciesTP.h.

## ◆ setMoleFractions()

 virtual void setMoleFractions ( const doublereal *const x )
inlinevirtual

Mole fractions are fixed, with x[0] = 1.0.

Reimplemented from Phase.

Definition at line 246 of file SingleSpeciesTP.h.

## ◆ setState_HP()

 void setState_HP ( double h, double p, double tol = 1e-9 )
virtual

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. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 210 of file SingleSpeciesTP.cpp.

## ◆ setState_UV()

 void setState_UV ( double u, double v, double tol = 1e-9 )
virtual

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. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 225 of file SingleSpeciesTP.cpp.

## ◆ setState_SP()

 void setState_SP ( double s, double p, double tol = 1e-9 )
virtual

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. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 245 of file SingleSpeciesTP.cpp.

## ◆ setState_SV()

 void setState_SV ( double s, double v, double tol = 1e-9 )
virtual

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. Important for some applications where numerical Jacobians are being calculated.

Reimplemented from ThermoPhase.

Definition at line 260 of file SingleSpeciesTP.cpp.

 bool addSpecies ( shared_ptr< Species > spec )
virtual

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 importPhase().

Reimplemented from ThermoPhase.

Definition at line 279 of file SingleSpeciesTP.cpp.

## ◆ _updateThermo()

 void _updateThermo ( ) const
protected

This crucial internal routine calls the species thermo update program to calculate new species Cp0, H0, and S0 whenever the temperature has changed.

Definition at line 293 of file SingleSpeciesTP.cpp.

## ◆ m_press

 doublereal m_press
protected

The current pressure of the solution (Pa). It gets initialized to 1 atm.

Definition at line 258 of file SingleSpeciesTP.h.

## ◆ m_h0_RT

 double m_h0_RT
mutableprotected

Dimensionless enthalpy at the (mtlast, m_p0)

Definition at line 265 of file SingleSpeciesTP.h.

## ◆ m_cp0_R

 double m_cp0_R
mutableprotected

Dimensionless heat capacity at the (mtlast, m_p0)

Definition at line 267 of file SingleSpeciesTP.h.

## ◆ m_s0_R

 double m_s0_R
mutableprotected

Dimensionless entropy at the (mtlast, m_p0)

Definition at line 269 of file SingleSpeciesTP.h.

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