| Cantera 3.0.0

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Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
SingleSpeciesTP Class Reference
Thermodynamic Properties

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

`#include <SingleSpeciesTP.h>`

Inheritance diagram for SingleSpeciesTP:
[legend]

## 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 (such as 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.

## Public Member Functions
| SingleSpeciesTP ()=default
| Base empty constructor.
string | type () const override
| String indicating the thermodynamic model implemented.
bool | isPure () const override
| Return whether phase represents a pure (single species) substance.
bool | addSpecies (shared_ptr< Species > spec) override
| Add a Species to this Phase.
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.
double | enthalpy_mole () const override
| Molar enthalpy. Units: J/kmol.
double | intEnergy_mole () const override
| Molar internal energy. Units: J/kmol.
double | entropy_mole () const override
| Molar entropy. Units: J/kmol/K.
double | gibbs_mole () const override
| Molar Gibbs function. Units: J/kmol.
double | cp_mole () const override
| Molar heat capacity at constant pressure. Units: J/kmol/K.
double | cv_mole () const override
| Molar heat capacity at constant volume. Units: J/kmol/K.
Activities, Standard State, and Activity Concentrations
The activity \( a_k \) of a species in solution is related to the chemical potential by \[ \mu_k = \mu_k^0(T) + \hat R T \ln a_k. \] The quantity \( \mu_k^0(T) \) is the chemical potential at unit activity, which depends only on temperature.
void | getActivities (double *a) const override
| Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration.
void | getActivityCoefficients (double *ac) const override
| Get the array of non-dimensional molar-based activity coefficients at the current solution temperature, pressure, and solution concentration.
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.
void | getChemPotentials_RT (double *murt) const override
| Get the array of non-dimensional species chemical potentials.
void | getChemPotentials (double *mu) const override
| Get the array of chemical potentials.
void | getPartialMolarEnthalpies (double *hbar) const override
| Get the species partial molar enthalpies. Units: J/kmol.
void | getPartialMolarIntEnergies (double *ubar) const override
| Get the species partial molar internal energies. Units: J/kmol.
void | getPartialMolarEntropies (double *sbar) const override
| Get the species partial molar entropy. Units: J/kmol K.
void | getPartialMolarCp (double *cpbar) const override
| Get the species partial molar Heat Capacities. Units: J/ kmol /K.
void | getPartialMolarVolumes (double *vbar) const override
| Get the species partial molar volumes. Units: m^3/kmol.
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.
void | getPureGibbs (double *gpure) const override
| Get the Gibbs functions for the standard state of the species at the current T and P of the solution.
void | getStandardVolumes (double *vbar) const override
| Get the molar volumes of each species in their standard states at the current T and P of the solution.
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.
void | getEnthalpy_RT_ref (double *hrt) const override
| Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species.
void | getGibbs_RT_ref (double *grt) const override
| 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.
void | getGibbs_ref (double *g) const override
| 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.
void | getEntropy_R_ref (double *er) const override
| Returns the vector of nondimensional entropies of the reference state at the current temperature of the solution and the reference pressure for each species.
void | getCp_R_ref (double *cprt) const override
| 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.
Setting the State
These methods set all or part of the thermodynamic state.
void | setMassFractions (const double *const y) override
| Mass fractions are fixed, with Y[0] = 1.0.
void | setMoleFractions (const double *const x) override
| Mole fractions are fixed, with x[0] = 1.0.
void | setState_HP (double h, double p, double tol=1e-9) override
| Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase.
void | setState_UV (double u, double v, double tol=1e-9) override
| Set the specific internal energy (J/kg) and specific volume (m^3/kg).
void | setState_SP (double s, double p, double tol=1e-9) override
| Set the specific entropy (J/kg/K) and pressure (Pa).
void | setState_SV (double s, double v, double tol=1e-9) override
| Set the specific entropy (J/kg/K) and specific volume (m^3/kg).
Public Member Functions inherited from ThermoPhase
| ThermoPhase ()=default
| Constructor.
double | RT () const
| Return the Gas Constant multiplied by the current temperature.
double | equivalenceRatio () const
| Compute the equivalence ratio for the current mixture from available oxygen and required oxygen.
string | type () const override
| String indicating the thermodynamic model implemented.
virtual bool | isIdeal () const
| Boolean indicating whether phase is ideal.
virtual string | phaseOfMatter () const
| String indicating the mechanical phase of the matter in this Phase.
virtual double | refPressure () const
| Returns the reference pressure in Pa.
virtual double | minTemp (size_t k=npos) const
| Minimum temperature for which the thermodynamic data for the species or phase are valid.
double | Hf298SS (const size_t k) const
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1)
virtual void | modifyOneHf298SS (const size_t k, const double Hf298New)
| Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1)
virtual void | resetHf298 (const size_t k=npos)
| Restore the original heat of formation of one or more species.
virtual double | maxTemp (size_t k=npos) const
| Maximum temperature for which the thermodynamic data for the species are valid.
bool | chargeNeutralityNecessary () const
| Returns the chargeNeutralityNecessity boolean.
virtual double | isothermalCompressibility () const
| Returns the isothermal compressibility. Units: 1/Pa.
virtual double | thermalExpansionCoeff () const
| Return the volumetric thermal expansion coefficient. Units: 1/K.
virtual double | soundSpeed () const
| Return the speed of sound. Units: m/s.
void | setElectricPotential (double v)
| Set the electric potential of this phase (V).
double | electricPotential () const
| Returns the electric potential of this phase (V).
virtual int | activityConvention () const
| This method returns the convention used in specification of the activities, of which there are currently two, molar- and molality-based conventions.
virtual int | standardStateConvention () const
| This method returns the convention used in specification of the standard state, of which there are currently two, temperature based, and variable pressure based.
virtual Units | standardConcentrationUnits () const
| Returns the units of the "standard concentration" for this phase.
virtual void | getActivityConcentrations (double *c) const
| This method returns an array of generalized concentrations.
virtual double | standardConcentration (size_t k=0) const
| Return the standard concentration for the kth species.
virtual double | logStandardConc (size_t k=0) const
| Natural logarithm of the standard concentration of the kth species.
virtual void | getLnActivityCoefficients (double *lnac) const
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration.
void | getElectrochemPotentials (double *mu) const
| Get the species electrochemical potentials.
virtual void | getStandardChemPotentials (double *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.
virtual void | getEnthalpy_RT (double *hrt) const
| Get the nondimensional Enthalpy functions for the species at their standard states at the current T and P of the solution.
virtual void | getEntropy_R (double *sr) const
| Get the array of nondimensional Entropy functions for the standard state species at the current T and P of the solution.
virtual void | getGibbs_RT (double *grt) const
| Get the nondimensional Gibbs functions for the species in their standard states at the current T and P of the solution.
virtual void | getIntEnergy_RT (double *urt) const
| Returns the vector of nondimensional Internal Energies of the standard state species at the current T and P of the solution.
virtual void | getCp_R (double *cpr) const
| Get the nondimensional Heat Capacities at constant pressure for the species standard states at the current T and P of the solution.
virtual void | getIntEnergy_RT_ref (double *urt) const
| Returns the vector of nondimensional internal Energies of the reference state at the current temperature of the solution and the reference pressure for each species.
virtual void | getStandardVolumes_ref (double *vol) const
| Get the molar volumes of the species reference states at the current T and P_ref of the solution.
double | enthalpy_mass () const
| Specific enthalpy. Units: J/kg.
double | intEnergy_mass () const
| Specific internal energy. Units: J/kg.
double | entropy_mass () const
| Specific entropy. Units: J/kg/K.
double | gibbs_mass () const
| Specific Gibbs function. Units: J/kg.
double | cp_mass () const
| Specific heat at constant pressure. Units: J/kg/K.
double | cv_mass () const
| Specific heat at constant volume. Units: J/kg/K.
virtual void | setState_TPX (double t, double p, const double *x)
| Set the temperature (K), pressure (Pa), and mole fractions.
virtual void | setState_TPX (double t, double p, const Composition &x)
| Set the temperature (K), pressure (Pa), and mole fractions.
virtual void | setState_TPX (double t, double p, const string &x)
| Set the temperature (K), pressure (Pa), and mole fractions.
virtual void | setState_TPY (double t, double p, const double *y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
virtual void | setState_TPY (double t, double p, const Composition &y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
virtual void | setState_TPY (double t, double p, const string &y)
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase.
virtual void | setState_TP (double t, double p)
| Set the temperature (K) and pressure (Pa)
virtual void | setState_PX (double p, double *x)
| Set the pressure (Pa) and mole fractions.
virtual void | setState_PY (double p, double *y)
| Set the internally stored pressure (Pa) and mass fractions.
virtual void | setState_ST (double s, double t, double tol=1e-9)
| Set the specific entropy (J/kg/K) and temperature (K).
virtual void | setState_TV (double t, double v, double tol=1e-9)
| Set the temperature (K) and specific volume (m^3/kg).
virtual void | setState_PV (double p, double v, double tol=1e-9)
| Set the pressure (Pa) and specific volume (m^3/kg).
virtual void | setState_UP (double u, double p, double tol=1e-9)
| Set the specific internal energy (J/kg) and pressure (Pa).
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)
virtual void | setState_TH (double t, double h, double tol=1e-9)
| Set the temperature (K) and the specific enthalpy (J/kg)
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)
void | setState_RP (double rho, double p)
| Set the density (kg/m**3) and pressure (Pa) at constant composition.
virtual void | setState_DP (double rho, double p)
| Set the density (kg/m**3) and pressure (Pa) at constant composition.
virtual void | setState_RPX (double rho, double p, const double *x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions.
virtual void | setState_RPX (double rho, double p, const Composition &x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions.
virtual void | setState_RPX (double rho, double p, const string &x)
| Set the density (kg/m**3), pressure (Pa) and mole fractions.
virtual void | setState_RPY (double rho, double p, const double *y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions.
virtual void | setState_RPY (double rho, double p, const Composition &y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions.
virtual void | setState_RPY (double rho, double p, const string &y)
| Set the density (kg/m**3), pressure (Pa) and mass fractions.
virtual void | setState (const AnyMap &state)
| Set the state using an AnyMap containing any combination of properties supported by the thermodynamic model.
void | setMixtureFraction (double mixFrac, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
void | setMixtureFraction (double mixFrac, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
void | setMixtureFraction (double mixFrac, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the mixture fraction = kg fuel / (kg oxidizer + kg fuel)
double | mixtureFraction (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
double | mixtureFraction (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
double | mixtureFraction (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar, const string &element="Bilger") const
| Compute the mixture fraction = kg fuel / (kg oxidizer + kg fuel) for the current mixture given fuel and oxidizer compositions.
void | setEquivalenceRatio (double phi, const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio.
void | setEquivalenceRatio (double phi, const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio.
void | setEquivalenceRatio (double phi, const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar)
| Set the mixture composition according to the equivalence ratio.
double | equivalenceRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
double | equivalenceRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
double | equivalenceRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the equivalence ratio for the current mixture given the compositions of fuel and oxidizer.
double | stoichAirFuelRatio (const double *fuelComp, const double *oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
double | stoichAirFuelRatio (const string &fuelComp, const string &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
double | stoichAirFuelRatio (const Composition &fuelComp, const Composition &oxComp, ThermoBasis basis=ThermoBasis::molar) const
| Compute the stoichiometric air to fuel ratio (kg oxidizer / kg fuel) given fuel and oxidizer compositions.
void | equilibrate (const string &XY, const 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.
virtual void | setToEquilState (const double *mu_RT)
| This method is used by the ChemEquil equilibrium solver.
virtual bool | compatibleWithMultiPhase () const
| Indicates whether this phase type can be used with class MultiPhase for equilibrium calculations.
virtual double | critTemperature () const
| Critical temperature (K).
virtual double | critPressure () const
| Critical pressure (Pa).
virtual double | critVolume () const
| Critical volume (m3/kmol).
virtual double | critCompressibility () const
| Critical compressibility (unitless).
virtual double | critDensity () const
| Critical density (kg/m3).
virtual double | satTemperature (double p) const
| Return the saturation temperature given the pressure.
virtual double | satPressure (double t)
| Return the saturation pressure given the temperature.
virtual double | vaporFraction () const
| Return the fraction of vapor at the current conditions.
virtual void | setState_Tsat (double t, double x)
| Set the state to a saturated system at a particular temperature.
virtual void | setState_Psat (double p, double x)
| Set the state to a saturated system at a particular pressure.
void | setState_TPQ (double T, double P, double Q)
| Set the temperature, pressure, and vapor fraction (quality).
bool | addSpecies (shared_ptr< Species > spec) override
| Add a Species to this Phase.
void | modifySpecies (size_t k, shared_ptr< Species > spec) override
| Modify the thermodynamic data associated with a species.
virtual MultiSpeciesThermo & | speciesThermo (int k=-1)
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties.
virtual const MultiSpeciesThermo & | speciesThermo (int k=-1) const
void | initThermoFile (const string &inputFile, const string &id)
| Initialize a ThermoPhase object using an input file.
virtual void | initThermo ()
| Initialize the ThermoPhase object after all species have been set up.
virtual void | setParameters (const AnyMap &phaseNode, const AnyMap &rootNode=AnyMap())
| Set equation of state parameters from an AnyMap phase description.
AnyMap | parameters (bool withInput=true) const
| Returns the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
virtual void | getSpeciesParameters (const string &name, AnyMap &speciesNode) const
| Get phase-specific parameters of a Species object such that an identical one could be reconstructed and added to this phase.
const AnyMap & | input () const
| Access input data associated with the phase description.
AnyMap & | input ()
void | invalidateCache () override
| Invalidate any cached values which are normally updated only when a change in state is detected.
virtual void | getdlnActCoeffds (const double dTds, const double *const dXds, double *dlnActCoeffds) const
| Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space.
virtual void | getdlnActCoeffdlnX_diag (double *dlnActCoeffdlnX_diag) const
| Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only.
virtual void | getdlnActCoeffdlnN_diag (double *dlnActCoeffdlnN_diag) const
| Get the array of log species mole number derivatives of the log activity coefficients.
virtual void | getdlnActCoeffdlnN (const size_t ld, double *const dlnActCoeffdlnN)
| Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers.
virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, double *const dlnActCoeffdlnN)
virtual string | report (bool show_thermo=true, double threshold=-1e-14) const
| returns a summary of the state of the phase as a string
virtual void | reportCSV (std::ofstream &csvFile) const
| returns a summary of the state of the phase to a comma separated file.
Public Member Functions inherited from Phase
| Phase ()=default
| Default constructor.
| Phase (const Phase &)=delete
Phase & | operator= (const Phase &)=delete
virtual bool | hasPhaseTransition () const
| Return whether phase represents a substance with phase transitions.
virtual bool | isCompressible () const
| Return whether phase represents a compressible substance.
virtual map< string, size_t > | nativeState () const
| Return a map of properties defining the native state of a substance.
string | nativeMode () const
| Return string acronym representing the native state of a Phase.
virtual vector< string > | fullStates () const
| Return a vector containing full states defining a phase.
virtual vector< string > | partialStates () const
| Return a vector of settable partial property sets within a phase.
virtual size_t | stateSize () const
| Return size of vector defining internal state of the phase.
void | saveState (vector< double > &state) const
| Save the current internal state of the phase.
virtual void | saveState (size_t lenstate, double *state) const
| Write to array 'state' the current internal state.
void | restoreState (const vector< double > &state)
| Restore a state saved on a previous call to saveState.
virtual void | restoreState (size_t lenstate, const double *state)
| Restore the state of the phase from a previously saved state vector.
double | molecularWeight (size_t k) const
| Molecular weight of species `k`.
void | getMolecularWeights (vector< double > &weights) const
| Copy the vector of molecular weights into vector weights.
void | getMolecularWeights (double *weights) const
| Copy the vector of molecular weights into array weights.
const vector< double > & | molecularWeights () const
| Return a const reference to the internal vector of molecular weights.
const vector< double > & | inverseMolecularWeights () const
| Return a const reference to the internal vector of molecular weights.
void | getCharges (double *charges) const
| Copy the vector of species charges into array charges.
virtual void | setMolesNoTruncate (const double *const N)
| Set the state of the object with moles in [kmol].
double | elementalMassFraction (const size_t m) const
| Elemental mass fraction of element m.
double | elementalMoleFraction (const size_t m) const
| Elemental mole fraction of element m.
const double * | moleFractdivMMW () const
| Returns a const pointer to the start of the moleFraction/MW array.
double | 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.
double | chargeDensity () const
| Charge density [C/m^3].
size_t | nDim () const
| Returns the number of spatial dimensions (1, 2, or 3)
void | setNDim (size_t ndim)
| Set the number of spatial dimensions (1, 2, or 3).
virtual bool | ready () const
| Returns a bool indicating whether the object is ready for use.
int | stateMFNumber () const
| Return the State Mole Fraction Number.
bool | caseSensitiveSpecies () const
| Returns `true` if case sensitive species names are enforced.
void | setCaseSensitiveSpecies (bool cflag=true)
| Set flag that determines whether case sensitive species are enforced in look-up operations, for example speciesIndex.
vector< double > | getCompositionFromMap (const Composition &comp) const
| Converts a Composition to a vector with entries for each species Species that are not specified are set to zero in the vector.
void | massFractionsToMoleFractions (const double *Y, double *X) const
| Converts a mixture composition from mole fractions to mass fractions.
void | moleFractionsToMassFractions (const double *X, double *Y) const
| Converts a mixture composition from mass fractions to mole fractions.
string | name () const
| Return the name of the phase.
void | setName (const string &nm)
| Sets the string name for the phase.
string | elementName (size_t m) const
| Name of the element with index m.
size_t | elementIndex (const string &name) const
| Return the index of element named 'name'.
const vector< string > & | elementNames () const
| Return a read-only reference to the vector of element names.
double | atomicWeight (size_t m) const
| Atomic weight of element m.
double | entropyElement298 (size_t m) const
| Entropy of the element in its standard state at 298 K and 1 bar.
int | atomicNumber (size_t m) const
| Atomic number of element m.
int | elementType (size_t m) const
| Return the element constraint type Possible types include:
int | changeElementType (int m, int elem_type)
| Change the element type of the mth constraint Reassigns an element type.
const vector< double > & | atomicWeights () const
| Return a read-only reference to the vector of atomic weights.
size_t | nElements () const
| Number of elements.
void | checkElementIndex (size_t m) const
| Check that the specified element index is in range.
void | checkElementArraySize (size_t mm) const
| Check that an array size is at least nElements().
double | nAtoms (size_t k, size_t m) const
| Number of atoms of element `m` in species `k`.
void | getAtoms (size_t k, double *atomArray) const
| Get a vector containing the atomic composition of species k.
size_t | speciesIndex (const string &name) const
| Returns the index of a species named 'name' within the Phase object.
string | speciesName (size_t k) const
| Name of the species with index k.
string | speciesSPName (int k) const
| Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem.
const vector< string > & | speciesNames () const
| Return a const reference to the vector of species names.
size_t | nSpecies () const
| Returns the number of species in the phase.
void | checkSpeciesIndex (size_t k) const
| Check that the specified species index is in range.
void | checkSpeciesArraySize (size_t kk) const
| Check that an array size is at least nSpecies().
void | setMoleFractionsByName (const Composition &xMap)
| Set the species mole fractions by name.
void | setMoleFractionsByName (const string &x)
| Set the mole fractions of a group of species by name.
void | setMassFractionsByName (const Composition &yMap)
| Set the species mass fractions by name.
void | setMassFractionsByName (const string &x)
| Set the species mass fractions by name.
void | setState_TRX (double t, double dens, const double *x)
| Set the internally stored temperature (K), density, and mole fractions.
void | setState_TRX (double t, double dens, const Composition &x)
| Set the internally stored temperature (K), density, and mole fractions.
void | setState_TRY (double t, double dens, const double *y)
| Set the internally stored temperature (K), density, and mass fractions.
void | setState_TRY (double t, double dens, const Composition &y)
| Set the internally stored temperature (K), density, and mass fractions.
void | setState_TNX (double t, double n, const double *x)
| Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions.
void | setState_TR (double t, double rho)
| Set the internally stored temperature (K) and density (kg/m^3)
void | setState_TD (double t, double rho)
| Set the internally stored temperature (K) and density (kg/m^3)
void | setState_TX (double t, double *x)
| Set the internally stored temperature (K) and mole fractions.
void | setState_TY (double t, double *y)
| Set the internally stored temperature (K) and mass fractions.
void | setState_RX (double rho, double *x)
| Set the density (kg/m^3) and mole fractions.
void | setState_RY (double rho, double *y)
| Set the density (kg/m^3) and mass fractions.
Composition | getMoleFractionsByName (double threshold=0.0) const
| Get the mole fractions by name.
double | moleFraction (size_t k) const
| Return the mole fraction of a single species.
double | moleFraction (const string &name) const
| Return the mole fraction of a single species.
Composition | getMassFractionsByName (double threshold=0.0) const
| Get the mass fractions by name.
double | massFraction (size_t k) const
| Return the mass fraction of a single species.
double | massFraction (const string &name) const
| Return the mass fraction of a single species.
void | getMoleFractions (double *const x) const
| Get the species mole fraction vector.
virtual void | setMoleFractions_NoNorm (const double *const x)
| Set the mole fractions to the specified values without normalizing.
void | getMassFractions (double *const y) const
| Get the species mass fractions.
const double * | massFractions () const
| Return a const pointer to the mass fraction array.
virtual void | setMassFractions_NoNorm (const double *const y)
| Set the mass fractions to the specified values without normalizing.
virtual void | getConcentrations (double *const c) const
| Get the species concentrations (kmol/m^3).
virtual double | concentration (const size_t k) const
| Concentration of species k.
virtual void | setConcentrations (const double *const conc)
| Set the concentrations to the specified values within the phase.
virtual void | setConcentrationsNoNorm (const double *const conc)
| Set the concentrations without ignoring negative concentrations.
double | temperature () const
| Temperature (K).
virtual double | electronTemperature () const
| Electron Temperature (K)
virtual double | pressure () const
| Return the thermodynamic pressure (Pa).
virtual double | density () const
| Density (kg/m^3).
virtual double | molarDensity () const
| Molar density (kmol/m^3).
virtual double | molarVolume () const
| Molar volume (m^3/kmol).
virtual void | setDensity (const double density_)
| Set the internally stored density (kg/m^3) of the phase.
virtual void | setMolarDensity (const double molarDensity)
| Set the internally stored molar density (kmol/m^3) of the phase.
virtual void | setPressure (double p)
| Set the internally stored pressure (Pa) at constant temperature and composition.
virtual void | setTemperature (double temp)
| Set the internally stored temperature of the phase (K).
virtual void | setElectronTemperature (double etemp)
| Set the internally stored electron temperature of the phase (K).
double | mean_X (const double *const Q) const
| Evaluate the mole-fraction-weighted mean of an array Q.
double | mean_X (const vector< double > &Q) const
| Evaluate the mole-fraction-weighted mean of an array Q.
double | meanMolecularWeight () const
| The mean molecular weight. Units: (kg/kmol)
double | sum_xlogx () const
| Evaluate \( \sum_k X_k \ln X_k \).
size_t | addElement (const string &symbol, double weight=-12345.0, int atomicNumber=0, double entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS)
| Add an element.
void | addSpeciesAlias (const string &name, const string &alias)
| Add a species alias (that is, a user-defined alternative species name).
virtual vector< string > | findIsomers (const Composition &compMap) const
| Return a vector with isomers names matching a given composition map.
virtual vector< string > | findIsomers (const string &comp) const
| Return a vector with isomers names matching a given composition string.
shared_ptr< Species > | species (const string &name) const
| Return the Species object for the named species.
shared_ptr< Species > | species (size_t k) const
| Return the Species object for species whose index is k.
void | ignoreUndefinedElements ()
| Set behavior when adding a species containing undefined elements to just skip the species.
void | addUndefinedElements ()
| Set behavior when adding a species containing undefined elements to add those elements to the phase.
void | throwUndefinedElements ()
| Set the behavior when adding a species containing undefined elements to throw an exception.

## Protected Member Functions
void | _updateThermo () const
| This internal routine calculates new species Cp0, H0, and S0 whenever the temperature has changed.
Protected Member Functions inherited from ThermoPhase
virtual void | getParameters (AnyMap &phaseNode) const
| Store the parameters of a ThermoPhase object such that an identical one could be reconstructed using the newThermo(AnyMap&) function.
virtual void | getCsvReportData (vector< string > &names, vector< vector< double > > &data) const
| Fills `names` and `data` with the column names and species thermo properties to be included in the output of the reportCSV method.
Protected Member Functions inherited from Phase
void | assertCompressible (const string &setter) const
| Ensure that phase is compressible.
void | assignDensity (const double density_)
| Set the internally stored constant density (kg/m^3) of the phase.
void | setMolecularWeight (const int k, const double mw)
| Set the molecular weight of a single species to a given value.
virtual void | compositionChanged ()
| Apply changes to the state which are needed after the composition changes.

## Protected Attributes
double | m_press = OneAtm
| The current pressure of the solution (Pa). It gets initialized to 1 atm.
double | m_p0 = OneAtm
double | m_h0_RT
| Dimensionless enthalpy at the (mtlast, m_p0)
double | m_cp0_R
| Dimensionless heat capacity at the (mtlast, m_p0)
double | m_s0_R
| Dimensionless entropy at the (mtlast, m_p0)
Protected Attributes inherited from ThermoPhase
MultiSpeciesThermo | m_spthermo
| Pointer to the calculation manager for species reference-state thermodynamic properties.
AnyMap | m_input
| Data supplied via setParameters.
double | m_phi = 0.0
| Stored value of the electric potential for this phase. Units are Volts.
bool | m_chargeNeutralityNecessary = false
| Boolean indicating whether a charge neutrality condition is a necessity.
int | m_ssConvention = cSS_CONVENTION_TEMPERATURE
| Contains the standard state convention.
double | m_tlast = 0.0
| last value of the temperature processed by reference state
Protected Attributes inherited from Phase
ValueCache | m_cache
| Cached for saved calculations within each ThermoPhase.
size_t | m_kk = 0
| Number of species in the phase.
size_t | m_ndim = 3
| Dimensionality of the phase.
vector< double > | m_speciesComp
| Atomic composition of the species.
vector< double > | m_speciesCharge
| Vector of species charges. length m_kk.
map< string, shared_ptr< Species > > | m_species
UndefElement::behavior | m_undefinedElementBehavior = UndefElement::add
| Flag determining behavior when adding species with an undefined element.
bool | m_caseSensitiveSpecies = false
| Flag determining whether case sensitive species names are enforced.

## Constructor & Destructor Documentation

## ◆ SingleSpeciesTP()

SingleSpeciesTP | ( |  | ) |
| default

Base empty constructor.

## Member Function Documentation

## ◆ type()

string type | ( |  | ) | const
| inline override virtual

String indicating the thermodynamic model implemented.

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

Since
  Starting in Cantera 3.0, the name returned by this method corresponds to the canonical name used in the YAML input format.

Reimplemented from Phase.

Reimplemented in StoichSubstance, and WaterSSTP.

Definition at line 62 of file SingleSpeciesTP.h.

## ◆ isPure()

bool isPure | ( |  | ) | const
| inline override virtual

Return whether phase represents a pure (single species) substance.

Reimplemented from Phase.

Definition at line 66 of file SingleSpeciesTP.h.

## ◆ enthalpy_mole()

double enthalpy_mole | ( |  | ) | const
| override virtual

Molar enthalpy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 20 of file SingleSpeciesTP.cpp.

## ◆ intEnergy_mole()

double intEnergy_mole | ( |  | ) | const
| override virtual

Molar internal energy. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 27 of file SingleSpeciesTP.cpp.

## ◆ entropy_mole()

double entropy_mole | ( |  | ) | const
| override virtual

Molar entropy. Units: J/kmol/K.

Reimplemented from ThermoPhase.

Definition at line 34 of file SingleSpeciesTP.cpp.

## ◆ gibbs_mole()

double gibbs_mole | ( |  | ) | const
| override virtual

Molar Gibbs function. Units: J/kmol.

Reimplemented from ThermoPhase.

Definition at line 41 of file SingleSpeciesTP.cpp.

## ◆ cp_mole()

double cp_mole | ( |  | ) | const
| override virtual

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

Reimplemented from ThermoPhase.

Definition at line 51 of file SingleSpeciesTP.cpp.

## ◆ cv_mole()

double cv_mole | ( |  | ) | const
| override virtual

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

Reimplemented from ThermoPhase.

Reimplemented in WaterSSTP.

Definition at line 62 of file SingleSpeciesTP.cpp.

## ◆ getActivities()

void getActivities | ( | double * | a | ) | const
| inline override virtual

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 101 of file SingleSpeciesTP.h.

## ◆ getActivityCoefficients()

void getActivityCoefficients | ( | double * | ac | ) | const
| inline override virtual

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 105 of file SingleSpeciesTP.h.

## ◆ getChemPotentials_RT()

void getChemPotentials_RT | ( | double * | murt | ) | const
| override 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

Deprecated:
  To be removed after Cantera 3.0. Use getChemPotentials() instead.

Reimplemented from ThermoPhase.

Definition at line 89 of file SingleSpeciesTP.cpp.

## ◆ getChemPotentials()

void getChemPotentials | ( | double * | mu | ) | const
| override 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 84 of file SingleSpeciesTP.cpp.

## ◆ getPartialMolarEnthalpies()

void getPartialMolarEnthalpies | ( | double * | hbar | ) | const
| override 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 97 of file SingleSpeciesTP.cpp.

## ◆ getPartialMolarIntEnergies()

void getPartialMolarIntEnergies | ( | double * | ubar | ) | const
| override 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 103 of file SingleSpeciesTP.cpp.

## ◆ getPartialMolarEntropies()

void getPartialMolarEntropies | ( | double * | sbar | ) | const
| override 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 109 of file SingleSpeciesTP.cpp.

## ◆ getPartialMolarCp()

void getPartialMolarCp | ( | double * | cpbar | ) | const
| override 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 115 of file SingleSpeciesTP.cpp.

## ◆ getPartialMolarVolumes()

void getPartialMolarVolumes | ( | double * | vbar | ) | const
| override 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.

Definition at line 121 of file SingleSpeciesTP.cpp.

## ◆ getPureGibbs()

void getPureGibbs | ( | double * | gpure | ) | const
| override 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 128 of file SingleSpeciesTP.cpp.

## ◆ getStandardVolumes()

void getStandardVolumes | ( | double * | vbar | ) | const
| override 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.

Definition at line 134 of file SingleSpeciesTP.cpp.

## ◆ getEnthalpy_RT_ref()

void getEnthalpy_RT_ref | ( | double * | hrt | ) | const
| override 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.

Reimplemented in WaterSSTP.

Definition at line 141 of file SingleSpeciesTP.cpp.

## ◆ getGibbs_RT_ref()

void getGibbs_RT_ref | ( | double * | grt | ) | const
| override 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.

Reimplemented in WaterSSTP.

Definition at line 147 of file SingleSpeciesTP.cpp.

## ◆ getGibbs_ref()

void getGibbs_ref | ( | double * | g | ) | const
| override 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.

Reimplemented in WaterSSTP.

Definition at line 153 of file SingleSpeciesTP.cpp.

## ◆ getEntropy_R_ref()

void getEntropy_R_ref | ( | double * | er | ) | const
| override 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.

Reimplemented in WaterSSTP.

Definition at line 159 of file SingleSpeciesTP.cpp.

## ◆ getCp_R_ref()

void getCp_R_ref | ( | double * | cprt | ) | const
| override 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.

Reimplemented in WaterSSTP.

Definition at line 165 of file SingleSpeciesTP.cpp.

## ◆ setMassFractions()

void setMassFractions | ( | const double *const | y | ) |
| inline override virtual

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

Reimplemented from Phase.

Definition at line 233 of file SingleSpeciesTP.h.

## ◆ setMoleFractions()

void setMoleFractions | ( | const double *const | x | ) |
| inline override virtual

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

Reimplemented from Phase.

Definition at line 236 of file SingleSpeciesTP.h.

## ◆ setState_HP()

void setState_HP | ( | double | h,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| override 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 173 of file SingleSpeciesTP.cpp.

## ◆ setState_UV()

void setState_UV | ( | double | u,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| override 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 188 of file SingleSpeciesTP.cpp.

## ◆ setState_SP()

void setState_SP | ( | double | s,
|  | double | p,
|  | double | tol = `1e-9`
| ) |  |
| override 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 207 of file SingleSpeciesTP.cpp.

## ◆ setState_SV()

void setState_SV | ( | double | s,
|  | double | v,
|  | double | tol = `1e-9`
| ) |  |
| override 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 222 of file SingleSpeciesTP.cpp.

## ◆ addSpecies()

bool addSpecies | ( | shared_ptr< Species > | spec | ) |
| override virtual

Add a Species to this Phase.

Returns `true` if the species was successfully added, or `false` if the species was ignored.

Derived classes which need to size arrays according to the number of species should overload this method. The derived class implementation should call the base class method, and, if this returns `true` (indicating that the species has been added), adjust their array sizes accordingly.

See also
  ignoreUndefinedElements addUndefinedElements throwUndefinedElements

Reimplemented from Phase.

Definition at line 241 of file SingleSpeciesTP.cpp.

## ◆ _updateThermo()

void _updateThermo | ( |  | ) | const
| protected

This internal routine calculates new species Cp0, H0, and S0 whenever the temperature has changed.

Definition at line 250 of file SingleSpeciesTP.cpp.

## Member Data Documentation

## ◆ m_press

double m_press = OneAtm
| protected

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

Definition at line 248 of file SingleSpeciesTP.h.

## ◆ m_p0

double m_p0 = OneAtm
| protected

Definition at line 252 of file SingleSpeciesTP.h.

## ◆ m_h0_RT

double m_h0_RT
| mutable protected

Dimensionless enthalpy at the (mtlast, m_p0)

Definition at line 255 of file SingleSpeciesTP.h.

## ◆ m_cp0_R

double m_cp0_R
| mutable protected

Dimensionless heat capacity at the (mtlast, m_p0)

Definition at line 257 of file SingleSpeciesTP.h.

## ◆ m_s0_R

double m_s0_R
| mutable protected

Dimensionless entropy at the (mtlast, m_p0)

Definition at line 259 of file SingleSpeciesTP.h.

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

- SingleSpeciesTP.h
- SingleSpeciesTP.cpp