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Cantera
2.2.1
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Cantera
2.2.1
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Convenience class which inherits from both IdealGasPhase and GasKinetics. More...
#include <IdealGasMix.h>
Public Member Functions | |
| IdealGasMix (const std::string &infile, std::string id_="") | |
| IdealGasMix (XML_Node &root, std::string id_) | |
| IdealGasMix (const IdealGasMix &other) | |
| bool | operator! () |
| bool | ready () const |
| Returns true if the kinetics manager has been properly initialized and finalized. More... | |
 Public Member Functions inherited from IdealGasPhase | |
| IdealGasPhase () | |
| Default empty Constructor. More... | |
| IdealGasPhase (const std::string &inputFile, const std::string &id="") | |
| Construct and initialize an IdealGasPhase ThermoPhase object directly from an ASCII input file. More... | |
| IdealGasPhase (XML_Node &phaseRef, const std::string &id="") | |
| Construct and initialize an IdealGasPhase ThermoPhase object directly from an XML database. More... | |
| IdealGasPhase (const IdealGasPhase &right) | |
| Copy Constructor. More... | |
| IdealGasPhase & | operator= (const IdealGasPhase &right) |
| Assignment operator. More... | |
| ThermoPhase * | duplMyselfAsThermoPhase () const |
| Duplicator from the ThermoPhase parent class. More... | |
| virtual int | eosType () const |
| Equation of state flag. More... | |
| virtual void | initThermo () |
| Initialize the ThermoPhase object after all species have been set up. More... | |
| virtual void | setToEquilState (const doublereal *lambda_RT) |
| Method used by the ChemEquil equilibrium solver. More... | |
| virtual doublereal | enthalpy_mole () const |
| Return the Molar enthalpy. Units: J/kmol. More... | |
| virtual doublereal | entropy_mole () const |
| Molar entropy. More... | |
| virtual doublereal | cp_mole () const |
| Molar heat capacity at constant pressure. More... | |
| virtual doublereal | cv_mole () const |
| Molar heat capacity at constant volume. More... | |
| virtual doublereal | cv_tr (doublereal) const |
| virtual doublereal | cv_trans () const |
| virtual doublereal | cv_rot (double atomicity) const |
| virtual doublereal | cv_vib (int k, doublereal T) const |
| virtual doublereal | pressure () const |
| Pressure. More... | |
| virtual void | setPressure (doublereal p) |
| Set the pressure at constant temperature and composition. 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... | |
| virtual void | getActivityConcentrations (doublereal *c) const |
| This method returns the array of generalized concentrations. More... | |
| virtual doublereal | standardConcentration (size_t k=0) const |
| Returns the standard concentration \( C^0_k \), which is used to normalize the generalized concentration. More... | |
| virtual void | getActivityCoefficients (doublereal *ac) const |
| Get the array of non-dimensional activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
| virtual void | getChemPotentials (doublereal *mu) const |
| Get the species chemical potentials. Units: J/kmol. More... | |
| virtual void | getPartialMolarEnthalpies (doublereal *hbar) const |
| Get the species partial molar enthalpies. Units: J/kmol. More... | |
| virtual void | getPartialMolarEntropies (doublereal *sbar) const |
| Get the species partial molar entropies. Units: J/kmol/K. More... | |
| virtual void | getPartialMolarIntEnergies (doublereal *ubar) const |
| Get the species partial molar enthalpies. Units: J/kmol. More... | |
| virtual void | getPartialMolarCp (doublereal *cpbar) const |
| Get the 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... | |
| virtual void | getStandardChemPotentials (doublereal *mu) const |
| Get the array of chemical potentials at unit activity for the species standard states at the current T and P of the solution. More... | |
| virtual void | getEnthalpy_RT (doublereal *hrt) const |
| Get the nondimensional Enthalpy functions for the species standard states at their standard states at the current T and P of the solution. More... | |
| virtual void | getEntropy_R (doublereal *sr) const |
| Get the array of nondimensional Entropy functions for the species standard states at the current T and P of the solution. More... | |
| virtual void | getGibbs_RT (doublereal *grt) const |
| Get the nondimensional Gibbs functions for the species standard states at the current T and P of the solution. More... | |
| 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 | 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 | getStandardVolumes (doublereal *vol) const |
| Get the molar volumes of the species standard states at the current T and P of the solution. More... | |
| virtual void | getEnthalpy_RT_ref (doublereal *hrt) const |
| Returns the vector of nondimensional enthalpies of the reference state at the current temperature of the solution and the reference pressure for the species. More... | |
| virtual void | 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 | 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 | 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... | |
| virtual void | getStandardVolumes_ref (doublereal *vol) const |
| Get the molar volumes of the species standard states at the current T and P_ref of the solution. More... | |
| const vector_fp & | enthalpy_RT_ref () const |
| Returns a reference to the dimensionless reference state enthalpy vector. More... | |
| const vector_fp & | gibbs_RT_ref () const |
| Returns a reference to the dimensionless reference state Gibbs free energy vector. More... | |
| const vector_fp & | entropy_R_ref () const |
| Returns a reference to the dimensionless reference state Entropy vector. More... | |
| const vector_fp & | cp_R_ref () const |
| Returns a reference to the dimensionless reference state Heat Capacity vector. More... | |
| Public Member Functions inherited from ThermoPhase | |
| ThermoPhase () | |
| Constructor. More... | |
| virtual | ~ThermoPhase () |
| Destructor. Deletes the species thermo manager. More... | |
| ThermoPhase (const ThermoPhase &right) | |
| Copy Constructor for the ThermoPhase object. More... | |
| ThermoPhase & | operator= (const ThermoPhase &right) |
| Assignment operator. More... | |
| doublereal | _RT () const |
| Return the Gas Constant multiplied by the current temperature. More... | |
| virtual doublereal | refPressure () const |
| Returns the reference pressure in Pa. More... | |
| virtual doublereal | minTemp (size_t k=npos) const |
| Minimum temperature for which the thermodynamic data for the species or phase are valid. More... | |
| doublereal | Hf298SS (const int k) const |
| Report the 298 K Heat of Formation of the standard state of one species (J kmol-1) More... | |
| virtual void | modifyOneHf298SS (const size_t k, const doublereal Hf298New) |
| Modify the value of the 298 K Heat of Formation of one species in the phase (J kmol-1) More... | |
| virtual doublereal | maxTemp (size_t k=npos) const |
| Maximum temperature for which the thermodynamic data for the species are valid. More... | |
| bool | chargeNeutralityNecessary () const |
| Returns the chargeNeutralityNecessity boolean. More... | |
| virtual doublereal | intEnergy_mole () const |
| Molar internal energy. Units: J/kmol. More... | |
| virtual doublereal | gibbs_mole () const |
| Molar Gibbs function. Units: J/kmol. 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 doublereal | logStandardConc (size_t k=0) const |
| Natural logarithm of the standard concentration of the kth species. More... | |
| virtual void | getUnitsStandardConc (double *uA, int k=0, int sizeUA=6) const |
| Returns the units of the standard and generalized concentrations. More... | |
| virtual void | getActivities (doublereal *a) const |
| Get the array of non-dimensional activities at the current solution temperature, pressure, and solution concentration. More... | |
| virtual void | getLnActivityCoefficients (doublereal *lnac) const |
| Get the array of non-dimensional molar-based ln activity coefficients at the current solution temperature, pressure, and solution concentration. More... | |
| virtual void | getChemPotentials_RT (doublereal *mu) const |
| Get the array of non-dimensional species chemical potentials These are partial molar Gibbs free energies. More... | |
| void | getElectrochemPotentials (doublereal *mu) const |
| Get the species electrochemical potentials. More... | |
| virtual void | getdPartialMolarVolumes_dT (doublereal *d_vbar_dT) const |
| Return an array of derivatives of partial molar volumes wrt temperature for the species in the mixture. More... | |
| virtual void | getdPartialMolarVolumes_dP (doublereal *d_vbar_dP) const |
| Return an array of derivatives of partial molar volumes wrt pressure for the species in the mixture. More... | |
| virtual void | getdStandardVolumes_dT (doublereal *d_vol_dT) const |
| Get the derivative of the molar volumes of the species standard states wrt temperature at the current T and P of the solution. More... | |
| virtual void | getdStandardVolumes_dP (doublereal *d_vol_dP) const |
| Get the derivative molar volumes of the species standard states wrt pressure at the current T and P of the solution. More... | |
| virtual void | setReferenceComposition (const doublereal *const x) |
| Sets the reference composition. More... | |
| virtual void | getReferenceComposition (doublereal *const x) const |
| Gets the reference composition. More... | |
| doublereal | enthalpy_mass () const |
| Specific enthalpy. More... | |
| doublereal | intEnergy_mass () const |
| Specific internal energy. More... | |
| doublereal | entropy_mass () const |
| Specific entropy. More... | |
| doublereal | gibbs_mass () const |
| Specific Gibbs function. More... | |
| doublereal | cp_mass () const |
| Specific heat at constant pressure. More... | |
| doublereal | cv_mass () const |
| Specific heat at constant volume. More... | |
| virtual void | setState_TPX (doublereal t, doublereal p, const doublereal *x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (doublereal t, doublereal p, const compositionMap &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPX (doublereal t, doublereal p, const std::string &x) |
| Set the temperature (K), pressure (Pa), and mole fractions. More... | |
| virtual void | setState_TPY (doublereal t, doublereal p, const doublereal *y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TPY (doublereal t, doublereal p, const compositionMap &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TPY (doublereal t, doublereal p, const std::string &y) |
| Set the internally stored temperature (K), pressure (Pa), and mass fractions of the phase. More... | |
| virtual void | setState_TP (doublereal t, doublereal p) |
| Set the temperature (K) and pressure (Pa) More... | |
| virtual void | setState_PX (doublereal p, doublereal *x) |
| Set the pressure (Pa) and mole fractions. More... | |
| virtual void | setState_PY (doublereal p, doublereal *y) |
| Set the internally stored pressure (Pa) and mass fractions. More... | |
| virtual void | setState_HP (doublereal h, doublereal p, doublereal tol=1.e-4) |
| Set the internally stored specific enthalpy (J/kg) and pressure (Pa) of the phase. More... | |
| virtual void | setState_UV (doublereal u, doublereal v, doublereal tol=1.e-4) |
| Set the specific internal energy (J/kg) and specific volume (m^3/kg). More... | |
| virtual void | setState_SP (doublereal s, doublereal p, doublereal tol=1.e-4) |
| Set the specific entropy (J/kg/K) and pressure (Pa). More... | |
| virtual void | setState_SV (doublereal s, doublereal v, doublereal tol=1.e-4) |
| Set the specific entropy (J/kg/K) and specific volume (m^3/kg). More... | |
| void | equilibrate (const std::string &XY, const std::string &solver="auto", double rtol=1e-9, int max_steps=50000, int max_iter=100, int estimate_equil=0, int log_level=0) |
| Equilibrate a ThermoPhase object. More... | |
| void | setElementPotentials (const vector_fp &lambda) |
| Stores the element potentials in the ThermoPhase object. More... | |
| bool | getElementPotentials (doublereal *lambda) const |
| Returns the element potentials stored in the ThermoPhase object. More... | |
| virtual doublereal | critTemperature () const |
| Critical temperature (K). More... | |
| virtual doublereal | critPressure () const |
| Critical pressure (Pa). More... | |
| virtual doublereal | critVolume () const |
| Critical volume (m3/kmol). More... | |
| virtual doublereal | critCompressibility () const |
| Critical compressibility (unitless). More... | |
| virtual doublereal | critDensity () const |
| Critical density (kg/m3). More... | |
| virtual doublereal | satTemperature (doublereal p) const |
| Return the saturation temperature given the pressure. More... | |
| virtual doublereal | satPressure (doublereal t) |
| Return the saturation pressure given the temperature. More... | |
| virtual doublereal | vaporFraction () const |
| Return the fraction of vapor at the current conditions. More... | |
| virtual void | setState_Tsat (doublereal t, doublereal x) |
| Set the state to a saturated system at a particular temperature. More... | |
| virtual void | setState_Psat (doublereal p, doublereal x) |
| Set the state to a saturated system at a particular pressure. More... | |
| virtual bool | addSpecies (shared_ptr< Species > spec) |
| Add a Species to this Phase. More... | |
| void | saveSpeciesData (const size_t k, const XML_Node *const data) |
| Store a reference pointer to the XML tree containing the species data for this phase. More... | |
| const std::vector< const XML_Node * > & | speciesData () const |
| Return a pointer to the vector of XML nodes containing the species data for this phase. More... | |
| void | setSpeciesThermo (SpeciesThermo *spthermo) |
| Install a species thermodynamic property manager. More... | |
| virtual SpeciesThermo & | speciesThermo (int k=-1) |
| Return a changeable reference to the calculation manager for species reference-state thermodynamic properties. More... | |
| virtual void | initThermoFile (const std::string &inputFile, const std::string &id) |
| virtual void | initThermoXML (XML_Node &phaseNode, const std::string &id) |
| Import and initialize a ThermoPhase object using an XML tree. More... | |
| virtual void | installSlavePhases (Cantera::XML_Node *phaseNode) |
| Add in species from Slave phases. More... | |
| virtual void | 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 | getdlnActCoeffds (const doublereal dTds, const doublereal *const dXds, doublereal *dlnActCoeffds) const |
| Get the change in activity coefficients wrt changes in state (temp, mole fraction, etc) along a line in parameter space or along a line in physical space. More... | |
| virtual void | getdlnActCoeffdlnX_diag (doublereal *dlnActCoeffdlnX_diag) const |
| Get the array of ln mole fraction derivatives of the log activity coefficients - diagonal component only. More... | |
| virtual void | getdlnActCoeffdlnN_diag (doublereal *dlnActCoeffdlnN_diag) const |
| Get the array of log species mole number derivatives of the log activity coefficients. More... | |
| virtual void | getdlnActCoeffdlnN (const size_t ld, doublereal *const dlnActCoeffdlnN) |
| Get the array of derivatives of the log activity coefficients with respect to the log of the species mole numbers. More... | |
| virtual void | getdlnActCoeffdlnN_numderiv (const size_t ld, doublereal *const dlnActCoeffdlnN) |
| virtual std::string | report (bool show_thermo=true, doublereal threshold=-1e-14) const |
| returns a summary of the state of the phase as a string More... | |
| virtual void | reportCSV (std::ofstream &csvFile) const |
| returns a summary of the state of the phase to a comma separated file. More... | |
| Public Member Functions inherited from Phase | |
| Phase () | |
| Default constructor. More... | |
| virtual | ~Phase () |
| Destructor. More... | |
| Phase (const Phase &right) | |
| Copy Constructor. More... | |
| Phase & | operator= (const Phase &right) |
| Assignment operator. More... | |
| XML_Node & | xml () const |
| Returns a const reference to the XML_Node that describes the phase. More... | |
| void | setXMLdata (XML_Node &xmlPhase) |
| Stores the XML tree information for the current phase. More... | |
| void | saveState (vector_fp &state) const |
| Save the current internal state of the phase Write to vector 'state' the current internal state. More... | |
| void | saveState (size_t lenstate, doublereal *state) const |
| Write to array 'state' the current internal state. More... | |
| void | restoreState (const vector_fp &state) |
| Restore a state saved on a previous call to saveState. More... | |
| void | restoreState (size_t lenstate, const doublereal *state) |
| Restore the state of the phase from a previously saved state vector. More... | |
| doublereal | molecularWeight (size_t k) const |
Molecular weight of species k. More... | |
| void | getMolecularWeights (vector_fp &weights) const |
| Copy the vector of molecular weights into vector weights. More... | |
| void | getMolecularWeights (doublereal *weights) const |
| Copy the vector of molecular weights into array weights. More... | |
| const vector_fp & | molecularWeights () const |
| Return a const reference to the internal vector of molecular weights. More... | |
| doublereal | size (size_t k) const |
| This routine returns the size of species k. More... | |
| doublereal | charge (size_t k) const |
| Dimensionless electrical charge of a single molecule of species k The charge is normalized by the the magnitude of the electron charge. More... | |
| doublereal | chargeDensity () const |
| Charge density [C/m^3]. More... | |
| size_t | nDim () const |
| Returns the number of spatial dimensions (1, 2, or 3) More... | |
| void | setNDim (size_t ndim) |
| Set the number of spatial dimensions (1, 2, or 3). More... | |
| int | stateMFNumber () const |
| Return the State Mole Fraction Number. More... | |
| std::string | id () const |
| Return the string id for the phase. More... | |
| void | setID (const std::string &id) |
| Set the string id for the phase. More... | |
| std::string | name () const |
| Return the name of the phase. More... | |
| void | setName (const std::string &nm) |
| Sets the string name for the phase. More... | |
| std::string | elementName (size_t m) const |
| Name of the element with index m. More... | |
| size_t | elementIndex (const std::string &name) const |
| Return the index of element named 'name'. More... | |
| const std::vector< std::string > & | elementNames () const |
| Return a read-only reference to the vector of element names. More... | |
| doublereal | atomicWeight (size_t m) const |
| Atomic weight of element m. More... | |
| doublereal | entropyElement298 (size_t m) const |
| Entropy of the element in its standard state at 298 K and 1 bar. More... | |
| int | atomicNumber (size_t m) const |
| Atomic number of element m. More... | |
| int | elementType (size_t m) const |
| Return the element constraint type Possible types include: More... | |
| int | changeElementType (int m, int elem_type) |
| Change the element type of the mth constraint Reassigns an element type. More... | |
| const vector_fp & | atomicWeights () const |
| Return a read-only reference to the vector of atomic weights. More... | |
| size_t | nElements () const |
| Number of elements. More... | |
| void | checkElementIndex (size_t m) const |
| Check that the specified element index is in range Throws an exception if m is greater than nElements()-1. More... | |
| void | checkElementArraySize (size_t mm) const |
| Check that an array size is at least nElements() Throws an exception if mm is less than nElements(). More... | |
| doublereal | nAtoms (size_t k, size_t m) const |
Number of atoms of element m in species k. More... | |
| void | getAtoms (size_t k, double *atomArray) const |
| Get a vector containing the atomic composition of species k. More... | |
| size_t | speciesIndex (const std::string &name) const |
| Returns the index of a species named 'name' within the Phase object. More... | |
| std::string | speciesName (size_t k) const |
| Name of the species with index k. More... | |
| std::string | speciesSPName (int k) const |
| Returns the expanded species name of a species, including the phase name This is guaranteed to be unique within a Cantera problem. More... | |
| const std::vector< std::string > & | speciesNames () const |
| Return a const reference to the vector of species names. More... | |
| size_t | nSpecies () const |
| Returns the number of species in the phase. More... | |
| void | checkSpeciesIndex (size_t k) const |
| Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. More... | |
| void | checkSpeciesArraySize (size_t kk) const |
| Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More... | |
| void | setMoleFractionsByName (const compositionMap &xMap) |
| Set the species mole fractions by name. More... | |
| void | setMoleFractionsByName (const std::string &x) |
| Set the mole fractions of a group of species by name. More... | |
| void | setMassFractionsByName (const compositionMap &yMap) |
| Set the species mass fractions by name. More... | |
| void | setMassFractionsByName (const std::string &x) |
| Set the species mass fractions by name. More... | |
| void | setState_TRX (doublereal t, doublereal dens, const doublereal *x) |
| Set the internally stored temperature (K), density, and mole fractions. More... | |
| void | setState_TRX (doublereal t, doublereal dens, const compositionMap &x) |
| Set the internally stored temperature (K), density, and mole fractions. More... | |
| void | setState_TRY (doublereal t, doublereal dens, const doublereal *y) |
| Set the internally stored temperature (K), density, and mass fractions. More... | |
| void | setState_TRY (doublereal t, doublereal dens, const compositionMap &y) |
| Set the internally stored temperature (K), density, and mass fractions. More... | |
| void | setState_TNX (doublereal t, doublereal n, const doublereal *x) |
| Set the internally stored temperature (K), molar density (kmol/m^3), and mole fractions. More... | |
| void | setState_TR (doublereal t, doublereal rho) |
| Set the internally stored temperature (K) and density (kg/m^3) More... | |
| void | setState_TX (doublereal t, doublereal *x) |
| Set the internally stored temperature (K) and mole fractions. More... | |
| void | setState_TY (doublereal t, doublereal *y) |
| Set the internally stored temperature (K) and mass fractions. More... | |
| void | setState_RX (doublereal rho, doublereal *x) |
| Set the density (kg/m^3) and mole fractions. More... | |
| void | setState_RY (doublereal rho, doublereal *y) |
| Set the density (kg/m^3) and mass fractions. More... | |
| void | getMoleFractionsByName (compositionMap &x) const |
| Get the mole fractions by name. More... | |
| compositionMap | getMoleFractionsByName (double threshold=0.0) const |
| Get the mole fractions by name. More... | |
| doublereal | moleFraction (size_t k) const |
| Return the mole fraction of a single species. More... | |
| doublereal | moleFraction (const std::string &name) const |
| Return the mole fraction of a single species. More... | |
| compositionMap | getMassFractionsByName (double threshold=0.0) const |
| Get the mass fractions by name. More... | |
| doublereal | massFraction (size_t k) const |
| Return the mass fraction of a single species. More... | |
| doublereal | massFraction (const std::string &name) const |
| Return the mass fraction of a single species. More... | |
| void | getMoleFractions (doublereal *const x) const |
| Get the species mole fraction vector. More... | |
| virtual void | setMoleFractions (const doublereal *const x) |
| Set the mole fractions to the specified values There is no restriction on the sum of the mole fraction vector. More... | |
| virtual void | setMoleFractions_NoNorm (const doublereal *const x) |
| Set the mole fractions to the specified values without normalizing. More... | |
| void | getMassFractions (doublereal *const y) const |
| Get the species mass fractions. More... | |
| const doublereal * | massFractions () const |
| Return a const pointer to the mass fraction array. More... | |
| virtual void | setMassFractions (const doublereal *const y) |
| Set the mass fractions to the specified values and normalize them. More... | |
| virtual void | setMassFractions_NoNorm (const doublereal *const y) |
| Set the mass fractions to the specified values without normalizing. More... | |
| void | getConcentrations (doublereal *const c) const |
| Get the species concentrations (kmol/m^3). More... | |
| doublereal | concentration (const size_t k) const |
| Concentration of species k. More... | |
| virtual void | setConcentrations (const doublereal *const conc) |
| Set the concentrations to the specified values within the phase. More... | |
| doublereal | elementalMassFraction (const size_t m) const |
| Elemental mass fraction of element m. More... | |
| doublereal | elementalMoleFraction (const size_t m) const |
| Elemental mole fraction of element m. More... | |
| const doublereal * | moleFractdivMMW () const |
| Returns a const pointer to the start of the moleFraction/MW array. More... | |
| doublereal | temperature () const |
| Temperature (K). More... | |
| virtual doublereal | density () const |
| Density (kg/m^3). More... | |
| doublereal | molarDensity () const |
| Molar density (kmol/m^3). More... | |
| doublereal | molarVolume () const |
| Molar volume (m^3/kmol). More... | |
| virtual void | setDensity (const doublereal density_) |
| Set the internally stored density (kg/m^3) of the phase Note the density of a phase is an independent variable. More... | |
| virtual void | setMolarDensity (const doublereal molarDensity) |
| Set the internally stored molar density (kmol/m^3) of the phase. More... | |
| virtual void | setTemperature (const doublereal temp) |
| Set the internally stored temperature of the phase (K). More... | |
| doublereal | mean_X (const doublereal *const Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| doublereal | mean_X (const vector_fp &Q) const |
| Evaluate the mole-fraction-weighted mean of an array Q. More... | |
| doublereal | mean_Y (const doublereal *const Q) const |
| Evaluate the mass-fraction-weighted mean of an array Q. More... | |
| doublereal | meanMolecularWeight () const |
| The mean molecular weight. Units: (kg/kmol) More... | |
| doublereal | sum_xlogx () const |
| Evaluate \( \sum_k X_k \log X_k \). More... | |
| doublereal | sum_xlogQ (doublereal *const Q) const |
| Evaluate \( \sum_k X_k \log Q_k \). More... | |
| size_t | addElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element. More... | |
| void | addElement (const XML_Node &e) |
| Add an element from an XML specification. More... | |
| void | addUniqueElement (const std::string &symbol, doublereal weight=-12345.0, int atomicNumber=0, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More... | |
| void | addUniqueElement (const XML_Node &e) |
| Add an element, checking for uniqueness The uniqueness is checked by comparing the string symbol. More... | |
| void | addElementsFromXML (const XML_Node &phase) |
| Add all elements referenced in an XML_Node tree. More... | |
| void | freezeElements () |
| Prohibit addition of more elements, and prepare to add species. More... | |
| bool | elementsFrozen () |
| True if freezeElements has been called. More... | |
| size_t | addUniqueElementAfterFreeze (const std::string &symbol, doublereal weight, int atomicNumber, doublereal entropy298=ENTROPY298_UNKNOWN, int elem_type=CT_ELEM_TYPE_ABSPOS) |
| Add an element after elements have been frozen, checking for uniqueness The uniqueness is checked by comparing the string symbol. More... | |
| void | addSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0) |
| void | addUniqueSpecies (const std::string &name, const doublereal *comp, doublereal charge=0.0, doublereal size=1.0) |
| Add a species to the phase, checking for uniqueness of the name This routine checks for uniqueness of the string name. More... | |
| shared_ptr< Species > | species (const std::string &name) const |
| Return the Species object for the named species. More... | |
| shared_ptr< Species > | species (size_t k) const |
| Return the Species object for species whose index is k. More... | |
| void | ignoreUndefinedElements () |
| Set behavior when adding a species containing undefined elements to just skip the species. More... | |
| void | addUndefinedElements () |
| Set behavior when adding a species containing undefined elements to add those elements to the phase. More... | |
| void | throwUndefinedElements () |
| Set the behavior when adding a species containing undefined elements to throw an exception. More... | |
| Public Member Functions inherited from GasKinetics | |
| void | updateROP () |
| virtual void | update_rates_T () |
| Update temperature-dependent portions of reaction rates and falloff functions. More... | |
| virtual void | update_rates_C () |
| Update properties that depend on concentrations. More... | |
| GasKinetics (thermo_t *thermo=0) | |
| Constructor. More... | |
| virtual Kinetics * | duplMyselfAsKinetics (const std::vector< thermo_t * > &tpVector) const |
| Duplication routine for objects which inherit from Kinetics. More... | |
| virtual int | type () const |
| Identifies the kinetics manager type. More... | |
| virtual void | getEquilibriumConstants (doublereal *kc) |
| Return a vector of Equilibrium constants. More... | |
| virtual void | getFwdRateConstants (doublereal *kfwd) |
| Return the forward rate constants. More... | |
| virtual void | init () |
| Prepare the class for the addition of reactions. More... | |
| virtual void | addReaction (ReactionData &r) |
| Add a single reaction to the mechanism. More... | |
| virtual bool | addReaction (shared_ptr< Reaction > r) |
| Add a single reaction to the mechanism. More... | |
| virtual void | modifyReaction (size_t i, shared_ptr< Reaction > rNew) |
| Modify the rate expression associated with a reaction. More... | |
| virtual void | finalize () |
| Finish adding reactions and prepare for use. More... | |
| Public Member Functions inherited from BulkKinetics | |
| BulkKinetics (thermo_t *thermo=0) | |
| virtual bool | isReversible (size_t i) |
| True if reaction i has been declared to be reversible. More... | |
| virtual void | getDeltaGibbs (doublereal *deltaG) |
| Return the vector of values for the reaction Gibbs free energy change. More... | |
| virtual void | getDeltaEnthalpy (doublereal *deltaH) |
| Return the vector of values for the reactions change in enthalpy. More... | |
| virtual void | getDeltaEntropy (doublereal *deltaS) |
| Return the vector of values for the reactions change in entropy. More... | |
| virtual void | getDeltaSSGibbs (doublereal *deltaG) |
| Return the vector of values for the reaction standard state Gibbs free energy change. More... | |
| virtual void | getDeltaSSEnthalpy (doublereal *deltaH) |
| Return the vector of values for the change in the standard state enthalpies of reaction. More... | |
| virtual void | getDeltaSSEntropy (doublereal *deltaS) |
| Return the vector of values for the change in the standard state entropies for each reaction. More... | |
| virtual void | getRevRateConstants (doublereal *krev, bool doIrreversible=false) |
| Return the reverse rate constants. More... | |
| virtual void | setMultiplier (size_t i, double f) |
| Set the multiplier for reaction i to f. More... | |
| Public Member Functions inherited from Kinetics | |
| void | incrementRxnCount () |
| Increment the number of reactions in the mechanism by one. More... | |
| virtual std::pair< size_t, size_t > | checkDuplicates (bool throw_err=true) const |
| Check for duplicate reactions. More... | |
| void | selectPhase (const doublereal *data, const thermo_t *phase, doublereal *phase_data) |
| Kinetics () | |
| Default constructor. More... | |
| virtual | ~Kinetics () |
| Destructor. More... | |
| Kinetics (const Kinetics &) | |
| Copy Constructor for the Kinetics object. More... | |
| Kinetics & | operator= (const Kinetics &right) |
| Assignment operator. More... | |
| virtual void | assignShallowPointers (const std::vector< thermo_t * > &tpVector) |
| Reassign the pointers within the Kinetics object. More... | |
| size_t | nReactions () const |
| Number of reactions in the reaction mechanism. More... | |
| void | checkReactionIndex (size_t m) const |
| Check that the specified reaction index is in range Throws an exception if i is greater than nReactions() More... | |
| void | checkReactionArraySize (size_t ii) const |
| Check that an array size is at least nReactions() Throws an exception if ii is less than nReactions(). More... | |
| void | checkSpeciesIndex (size_t k) const |
| Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. More... | |
| void | checkSpeciesArraySize (size_t mm) const |
| Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More... | |
| size_t | nPhases () const |
| The number of phases participating in the reaction mechanism. More... | |
| void | checkPhaseIndex (size_t m) const |
| Check that the specified phase index is in range Throws an exception if m is greater than nPhases() More... | |
| void | checkPhaseArraySize (size_t mm) const |
| Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases(). More... | |
| size_t | phaseIndex (const std::string &ph) |
| Return the phase index of a phase in the list of phases defined within the object. More... | |
| size_t | surfacePhaseIndex () |
| This returns the integer index of the phase which has ThermoPhase type cSurf. More... | |
| size_t | reactionPhaseIndex () |
| Phase where the reactions occur. More... | |
| thermo_t & | thermo (size_t n=0) |
| This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism. More... | |
| const thermo_t & | thermo (size_t n=0) const |
| size_t | nTotalSpecies () const |
| The total number of species in all phases participating in the kinetics mechanism. More... | |
| size_t | kineticsSpeciesIndex (size_t k, size_t n) const |
| The location of species k of phase n in species arrays. More... | |
| std::string | kineticsSpeciesName (size_t k) const |
| Return the name of the kth species in the kinetics manager. More... | |
| size_t | kineticsSpeciesIndex (const std::string &nm) const |
| This routine will look up a species number based on the input std::string nm. More... | |
| size_t | kineticsSpeciesIndex (const std::string &nm, const std::string &ph) const |
| This routine will look up a species number based on the input std::string nm. More... | |
| thermo_t & | speciesPhase (const std::string &nm) |
| This function looks up the name of a species and returns a reference to the ThermoPhase object of the phase where the species resides. More... | |
| thermo_t & | speciesPhase (size_t k) |
| This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the species' owning ThermoPhase object. More... | |
| size_t | speciesPhaseIndex (size_t k) |
| This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the index of the phase owning the species. More... | |
| virtual void | getFwdRatesOfProgress (doublereal *fwdROP) |
| Return the forward rates of progress of the reactions. More... | |
| virtual void | getRevRatesOfProgress (doublereal *revROP) |
| Return the Reverse rates of progress of the reactions. More... | |
| virtual void | getNetRatesOfProgress (doublereal *netROP) |
| Net rates of progress. More... | |
| virtual void | getReactionDelta (const doublereal *property, doublereal *deltaProperty) |
| Change in species properties. More... | |
| virtual void | getRevReactionDelta (const doublereal *g, doublereal *dg) |
| Given an array of species properties 'g', return in array 'dg' the change in this quantity in the reversible reactions. More... | |
| virtual void | getDeltaElectrochemPotentials (doublereal *deltaM) |
| Return the vector of values for the reaction electrochemical free energy change. More... | |
| virtual void | getCreationRates (doublereal *cdot) |
| Species creation rates [kmol/m^3/s or kmol/m^2/s]. More... | |
| virtual void | getDestructionRates (doublereal *ddot) |
| Species destruction rates [kmol/m^3/s or kmol/m^2/s]. More... | |
| virtual void | getNetProductionRates (doublereal *wdot) |
| Species net production rates [kmol/m^3/s or kmol/m^2/s]. More... | |
| virtual double | reactantStoichCoeff (size_t k, size_t i) const |
| Stoichiometric coefficient of species k as a reactant in reaction i. More... | |
| virtual double | productStoichCoeff (size_t k, size_t i) const |
| Stoichiometric coefficient of species k as a product in reaction i. More... | |
| virtual doublereal | reactantOrder (size_t k, size_t i) const |
| Reactant order of species k in reaction i. More... | |
| virtual doublereal | productOrder (int k, int i) const |
| product Order of species k in reaction i. More... | |
| virtual void | getActivityConcentrations (doublereal *const conc) |
| Get the vector of activity concentrations used in the kinetics object. More... | |
| virtual const std::vector < size_t > & | reactants (size_t i) const |
| Returns a read-only reference to the vector of reactant index numbers for reaction i. More... | |
| virtual const std::vector < size_t > & | products (size_t i) const |
| Returns a read-only reference to the vector of product index numbers for reaction i. More... | |
| virtual int | reactionType (size_t i) const |
| Flag specifying the type of reaction. More... | |
| const std::string & | reactionString (size_t i) const |
| Return a string representing the reaction. More... | |
| const std::string & | reactantString (size_t i) const |
| Returns a string containing the reactants side of the reaction equation. More... | |
| const std::string & | productString (size_t i) const |
| Returns a string containing the products side of the reaction equation. More... | |
| virtual void | addPhase (thermo_t &thermo) |
| Add a phase to the kinetics manager object. More... | |
| shared_ptr< Reaction > | reaction (size_t i) |
| Return the Reaction object for reaction i. More... | |
| void | skipUndeclaredSpecies (bool skip) |
| Determine behavior when adding a new reaction that contains species not defined in any of the phases associated with this kinetics manager. More... | |
| void | skipUndeclaredThirdBodies (bool skip) |
| Determine behavior when adding a new reaction that contains third-body efficiencies for species not defined in any of the phases associated with this kinetics manager. More... | |
| virtual void | installReagents (const ReactionData &r) |
| virtual void | installGroups (size_t irxn, const std::vector< grouplist_t > &r, const std::vector< grouplist_t > &p) |
|
virtual const std::vector < grouplist_t > & | reactantGroups (size_t i) |
|
virtual const std::vector < grouplist_t > & | productGroups (size_t i) |
| doublereal | multiplier (size_t i) const |
| The current value of the multiplier for reaction i. More... | |
Protected Attributes | |
| bool | m_ok |
| XML_Node * | m_r |
| std::string | m_id |
| Protected Attributes inherited from IdealGasPhase | |
| doublereal | m_p0 |
| Reference state pressure. More... | |
| doublereal | m_logc0 |
| Temporary storage for log of p/RT. More... | |
| vector_fp | m_h0_RT |
| Temporary storage for dimensionless reference state enthalpies. More... | |
| vector_fp | m_cp0_R |
| Temporary storage for dimensionless reference state heat capacities. More... | |
| vector_fp | m_g0_RT |
| Temporary storage for dimensionless reference state Gibbs energies. More... | |
| vector_fp | m_s0_R |
| Temporary storage for dimensionless reference state entropies. More... | |
| vector_fp | m_expg0_RT |
| vector_fp | m_pp |
| Temporary array containing internally calculated partial pressures. More... | |
| Protected Attributes inherited from ThermoPhase | |
| SpeciesThermo * | m_spthermo |
| Pointer to the calculation manager for species reference-state thermodynamic properties. More... | |
| std::vector< const XML_Node * > | m_speciesData |
| Vector of pointers to the species databases. More... | |
| doublereal | m_phi |
| Stored value of the electric potential for this phase. More... | |
| vector_fp | m_lambdaRRT |
| Vector of element potentials. More... | |
| bool | m_hasElementPotentials |
| Boolean indicating whether there is a valid set of saved element potentials for this phase. More... | |
| bool | m_chargeNeutralityNecessary |
| Boolean indicating whether a charge neutrality condition is a necessity. More... | |
| int | m_ssConvention |
| Contains the standard state convention. More... | |
| std::vector< doublereal > | xMol_Ref |
| Reference Mole Fraction Composition. More... | |
| doublereal | m_tlast |
| last value of the temperature processed by reference state More... | |
| Protected Attributes inherited from Phase | |
| ValueCache | m_cache |
| Cached for saved calculations within each ThermoPhase. More... | |
| size_t | m_kk |
| Number of species in the phase. More... | |
| size_t | m_ndim |
| Dimensionality of the phase. More... | |
| vector_fp | m_speciesComp |
| Atomic composition of the species. More... | |
| vector_fp | m_speciesSize |
| Vector of species sizes. More... | |
| vector_fp | m_speciesCharge |
| Vector of species charges. length m_kk. More... | |
|
std::map< std::string, shared_ptr< Species > > | m_species |
| UndefElement::behavior | m_undefinedElementBehavior |
| Flag determining behavior when adding species with an undefined element. More... | |
| Protected Attributes inherited from GasKinetics | |
| size_t | m_nfall |
| std::vector< size_t > | m_fallindx |
| Reaction index of each falloff reaction. More... | |
| std::map< size_t, size_t > | m_rfallindx |
| Map of reaction index to falloff reaction index (i.e indices in m_falloff_low_rates and m_falloff_high_rates) More... | |
| Rate1< Arrhenius > | m_falloff_low_rates |
| Rate expressions for falloff reactions at the low-pressure limit. More... | |
| Rate1< Arrhenius > | m_falloff_high_rates |
| Rate expressions for falloff reactions at the high-pressure limit. More... | |
| FalloffMgr | m_falloffn |
| ThirdBodyCalc | m_3b_concm |
| ThirdBodyCalc | m_falloff_concm |
| Rate1< Plog > | m_plog_rates |
| Rate1< ChebyshevRate > | m_cheb_rates |
| bool | m_finalized |
| doublereal | m_logp_ref |
| doublereal | m_logc_ref |
| doublereal | m_logStandConc |
| vector_fp | m_rfn_low |
| vector_fp | m_rfn_high |
| doublereal | m_pres |
| Last pressure at which rates were evaluated. More... | |
| vector_fp | falloff_work |
| vector_fp | concm_3b_values |
| vector_fp | concm_falloff_values |
| Protected Attributes inherited from BulkKinetics | |
| Rate1< Arrhenius > | m_rates |
| std::vector< size_t > | m_revindex |
| Indices of reversible reactions. More... | |
| std::vector< size_t > | m_irrev |
| Indices of irreversible reactions. More... | |
| vector_fp | m_dn |
| Difference between the global reactants order and the global products order. More... | |
| vector_fp | m_conc |
| vector_fp | m_grt |
| bool | m_ROP_ok |
| doublereal | m_temp |
| bool | m_finalized |
| Protected Attributes inherited from Kinetics | |
| ValueCache | m_cache |
| Cache for saved calculations within each Kinetics object. More... | |
| size_t | m_ii |
| Number of reactions in the mechanism. More... | |
| size_t | m_kk |
| The number of species in all of the phases that participate in this kinetics mechanism. More... | |
| vector_fp | m_perturb |
| Vector of perturbation factors for each reaction's rate of progress vector. More... | |
| std::vector< shared_ptr < Reaction > > | m_reactions |
| Vector of Reaction objects represented by this Kinetics manager. More... | |
| std::vector< std::vector < size_t > > | m_reactants |
| This is a vector of vectors containing the reactants for each reaction. More... | |
| std::vector< std::vector < size_t > > | m_products |
| This is a vector of vectors containing the products for each reaction. More... | |
| std::vector< std::map< size_t, doublereal > > | m_rrxn |
| m_rrxn is a vector of maps, containing the reactant stoichiometric coefficient information More... | |
| std::vector< std::map< size_t, doublereal > > | m_prxn |
| m_prxn is a vector of maps, containing the reactant stoichiometric coefficient information More... | |
| std::vector< int > | m_rxntype |
| std::vector< thermo_t * > | m_thermo |
| m_thermo is a vector of pointers to ThermoPhase objects that are involved with this kinetics operator More... | |
| std::vector< size_t > | m_start |
| m_start is a vector of integers specifying the beginning position for the species vector for the n'th phase in the kinetics class. More... | |
| std::map< std::string, size_t > | m_phaseindex |
| Mapping of the phase id, i.e., the id attribute in the XML phase element to the position of the phase within the kinetics object. More... | |
| size_t | m_surfphase |
| Index in the list of phases of the one surface phase. More... | |
| size_t | m_rxnphase |
| Phase Index where reactions are assumed to be taking place. More... | |
| size_t | m_mindim |
| number of spatial dimensions of lowest-dimensional phase. More... | |
| std::vector< std::string > | m_rxneqn |
| Representation of each reaction equation. More... | |
| std::vector< std::string > | m_reactantStrings |
| Representation of the reactant side of each reaction equation. More... | |
| std::vector< std::string > | m_productStrings |
| Representation of the product side of each reaction equation. More... | |
| vector_fp | m_rfn |
| Forward rate constant for each reaction. More... | |
| vector_fp | m_rkcn |
| Reciprocal of the equilibrium constant in concentration units. More... | |
| vector_fp | m_ropf |
| Forward rate-of-progress for each reaction. More... | |
| vector_fp | m_ropr |
| Reverse rate-of-progress for each reaction. More... | |
| vector_fp | m_ropnet |
| Net rate-of-progress for each reaction. More... | |
| bool | m_skipUndeclaredSpecies |
| bool | m_skipUndeclaredThirdBodies |
| StoichManagerN | m_reactantStoich |
| Stoichiometry manager for the reactants for each reaction. More... | |
| StoichManagerN | m_revProductStoich |
| Stoichiometry manager for the products of reversible reactions. More... | |
| StoichManagerN | m_irrevProductStoich |
| Stoichiometry manager for the products of irreversible reactions. More... | |
Friends | |
| std::ostream & | operator<< (std::ostream &s, IdealGasMix &mix) |
Additional Inherited Members | |
| Public Attributes inherited from Phase | |
| enum CT_RealNumber_Range_Behavior | realNumberRangeBehavior_ |
| Overflow behavior of real number calculations involving this thermo object. More... | |
| Protected Member Functions inherited from ThermoPhase | |
| virtual void | getCsvReportData (std::vector< std::string > &names, std::vector< vector_fp > &data) const |
Fills names and data with the column names and species thermo properties to be included in the output of the reportCSV method. More... | |
| Protected Member Functions inherited from Phase | |
| void | setMolecularWeight (const int k, const double mw) |
| Set the molecular weight of a single species to a given value. More... | |
| Protected Member Functions inherited from GasKinetics | |
| void | processFalloffReactions () |
| void | addThreeBodyReaction (ReactionData &r) |
| void | addFalloffReaction (ReactionData &r) |
| void | addPlogReaction (ReactionData &r) |
| void | addChebyshevReaction (ReactionData &r) |
| void | addThreeBodyReaction (ThreeBodyReaction &r) |
| void | addFalloffReaction (FalloffReaction &r) |
| void | addPlogReaction (PlogReaction &r) |
| void | addChebyshevReaction (ChebyshevReaction &r) |
| void | modifyThreeBodyReaction (size_t i, ThreeBodyReaction &r) |
| void | modifyFalloffReaction (size_t i, FalloffReaction &r) |
| void | modifyPlogReaction (size_t i, PlogReaction &r) |
| void | modifyChebyshevReaction (size_t i, ChebyshevReaction &r) |
| void | updateKc () |
| Update the equilibrium constants in molar units. More... | |
| Protected Member Functions inherited from BulkKinetics | |
| virtual void | addElementaryReaction (ReactionData &r) |
| virtual void | addElementaryReaction (ElementaryReaction &r) |
| virtual void | modifyElementaryReaction (size_t i, ElementaryReaction &rNew) |
| Protected Member Functions inherited from Kinetics | |
| double | checkDuplicateStoich (std::map< int, double > &r1, std::map< int, double > &r2) const |
Check whether r1 and r2 represent duplicate stoichiometries This function returns a ratio if two reactions are duplicates of one another, and 0.0 otherwise. More... | |
| void | checkReactionBalance (const Reaction &R) |
| Check that the specified reaction is balanced (same number of atoms for each element in the reactants and products). More... | |
Convenience class which inherits from both IdealGasPhase and GasKinetics.
Definition at line 14 of file IdealGasMix.h.
|
inlinevirtual |
Returns true if the kinetics manager has been properly initialized and finalized.
Reimplemented from GasKinetics.
Definition at line 51 of file IdealGasMix.h.
1.8.6