Kinetics manager implementing reaction mechanism GRI-Mech 3.0. More...
#include <GRI_30_Kinetics.h>
Inheritance diagram for GRI_30_Kinetics:
Collaboration diagram for GRI_30_Kinetics:
Public Member Functions | |
| GRI_30_Kinetics (thermo_t *th=0) | |
| Default constructor. More... | |
| virtual int | type () const |
| Identifies the kinetics manager type. More... | |
| virtual void | getNetProductionRates (doublereal *net) |
| Species net production rates [kmol/m^3/s or kmol/m^2/s]. More... | |
 Public Member Functions inherited from GasKinetics | |
| void | updateROP () |
| const std::vector< grouplist_t > & | reactantGroups (size_t i) |
| const std::vector< grouplist_t > & | productGroups (size_t i) |
| virtual void | update_rates_T () |
| 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... | |
| GasKinetics (const GasKinetics &right) | |
| Copy Constructor. More... | |
| GasKinetics & | operator= (const GasKinetics &right) |
| Assignment operator. More... | |
| virtual Kinetics * | duplMyselfAsKinetics (const std::vector< thermo_t * > &tpVector) const |
| Duplication routine for objects which inherit from Kinetics. More... | |
| virtual doublereal | reactantStoichCoeff (size_t k, size_t i) const |
| Stoichiometric coefficient of species k as a reactant in reaction i. More... | |
| virtual doublereal | productStoichCoeff (size_t k, size_t i) const |
| Stoichiometric coefficient of species k as a product in reaction i. 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 | getEquilibriumConstants (doublereal *kc) |
| Return a vector of Equilibrium constants. 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 | 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 int | reactionType (size_t i) const |
| Flag specifying the type of reaction. More... | |
| virtual std::string | reactionString (size_t i) const |
| Return a string representing the reaction. More... | |
| virtual bool | isReversible (size_t i) |
| True if reaction i has been declared to be reversible. More... | |
| virtual void | getFwdRateConstants (doublereal *kfwd) |
| Return the forward rate constants. More... | |
| virtual void | getRevRateConstants (doublereal *krev, bool doIrreversible=false) |
| Return the reverse rate constants. More... | |
| 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 void | finalize () |
| Finish adding reactions and prepare for use. More... | |
| virtual bool | ready () const |
| Returns true if the kinetics manager has been properly initialized and finalized. More... | |
| Public Member Functions inherited from Kinetics | |
| void | incrementRxnCount () |
| Increment the number of reactions in the mechanism by one. 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 | getReactionDelta (const doublereal *property, doublereal *deltaProperty) |
| Change in species properties. More... | |
| virtual void | getDeltaElectrochemPotentials (doublereal *deltaM) |
| Return the vector of values for the reaction electrochemical free energy change. 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 void | getActivationEnergies (doublereal *E) |
| Return the activation energies in Kelvin. More... | |
| virtual void | addPhase (thermo_t &thermo) |
| Add a phase to the kinetics manager object. More... | |
| doublereal | multiplier (size_t i) const |
| The current value of the multiplier for reaction i. More... | |
| void | setMultiplier (size_t i, doublereal f) |
| Set the multiplier for reaction i to f. More... | |
Private Member Functions | |
| void | gri30_update_rates_T () |
| void | gri30_updateROP () |
| void | gri30_updateKc () |
| Update the equilibrium constants in molar units. More... | |
| void | get_wdot (const doublereal *rop, doublereal *wdot) |
| void | update_kc (const doublereal *grt, doublereal c0, doublereal *rkc) |
| void | update_rates (doublereal t, doublereal tlog, doublereal *rf) |
| void | eval_ropnet (const doublereal *c, const doublereal *rf, const doublereal *rkc, doublereal *r) |
Additional Inherited Members | |
| Protected Member Functions inherited from GasKinetics | |
| void | processFalloffReactions () |
| Protected Attributes inherited from GasKinetics | |
| size_t | m_nfall |
| std::vector< size_t > | m_fallindx |
| Rate1< Arrhenius > | m_falloff_low_rates |
| Rate1< Arrhenius > | m_falloff_high_rates |
| Rate1< Arrhenius > | m_rates |
|
std::map< size_t, std::pair < int, size_t > > | m_index |
| FalloffMgr | m_falloffn |
| ThirdBodyMgr< Enhanced3BConc > | m_3b_concm |
| ThirdBodyMgr< Enhanced3BConc > | m_falloff_concm |
| std::vector< size_t > | m_irrev |
| Rate1< Plog > | m_plog_rates |
| Rate1< ChebyshevRate > | m_cheb_rates |
| ReactionStoichMgr | m_rxnstoich |
| std::vector< size_t > | m_fwdOrder |
| size_t | m_nirrev |
| size_t | m_nrev |
|
std::map< size_t, std::vector < grouplist_t > > | m_rgroups |
|
std::map< size_t, std::vector < grouplist_t > > | m_pgroups |
| std::vector< int > | m_rxntype |
|
std::vector< std::map< size_t, doublereal > > | m_rrxn |
|
std::vector< std::map< size_t, doublereal > > | m_prxn |
| vector_fp | m_dn |
| Difference between the input global reactants order and the input global products order. More... | |
| std::vector< size_t > | m_revindex |
| std::vector< std::string > | m_rxneqn |
| vector_fp | m_conc |
| vector_fp | m_grt |
| doublereal | m_logp_ref |
| doublereal | m_logc_ref |
| doublereal | m_logStandConc |
| vector_fp | m_ropf |
| vector_fp | m_ropr |
| vector_fp | m_ropnet |
| vector_fp | m_rfn_low |
| vector_fp | m_rfn_high |
| bool | m_ROP_ok |
| doublereal | m_temp |
| doublereal | m_pres |
| Last pressure at which rates were evaluated. More... | |
| vector_fp | m_rfn |
| vector_fp | falloff_work |
| vector_fp | concm_3b_values |
| vector_fp | concm_falloff_values |
| vector_fp | m_rkcn |
| Protected Attributes inherited from Kinetics | |
| 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< 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< 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... | |
Detailed Description
Kinetics manager implementing reaction mechanism GRI-Mech 3.0.
Definition at line 22 of file GRI_30_Kinetics.h.
Constructor & Destructor Documentation
| GRI_30_Kinetics | ( | thermo_t * | th = 0 | ) |
Default constructor.
Definition at line 24 of file GRI_30_Kinetics.cpp.
References Cantera::warn_deprecated().
Member Function Documentation
|
inlinevirtual |
Identifies the kinetics manager type.
Each class derived from Kinetics should overload this method to return a unique integer. Standard values are defined in file mix_defs.h.
Reimplemented from GasKinetics.
Definition at line 28 of file GRI_30_Kinetics.h.
|
inlinevirtual |
Species net production rates [kmol/m^3/s or kmol/m^2/s].
Return the species net production rates (creation - destruction) in array wdot, which must be dimensioned at least as large as the total number of species.
- See Also
- nTotalSpecies.
- Parameters
-
wdot Output vector of net production rates. Length: m_kk.
Reimplemented from GasKinetics.
Definition at line 32 of file GRI_30_Kinetics.h.
|
private |
Update the equilibrium constants in molar units.
Definition at line 44 of file GRI_30_Kinetics.cpp.
References Kinetics::m_kk, and Kinetics::m_thermo.
The documentation for this class was generated from the following files:
