Cantera  2.1.2
Public Member Functions | Private Member Functions | List of all members
GRI_30_Kinetics Class Reference

Kinetics manager implementing reaction mechanism GRI-Mech 3.0. More...

#include <GRI_30_Kinetics.h>

Inheritance diagram for GRI_30_Kinetics:
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Collaboration diagram for GRI_30_Kinetics:
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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...
 
GasKineticsoperator= (const GasKinetics &right)
 Assignment operator. More...
 
virtual KineticsduplMyselfAsKinetics (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...
 
Kineticsoperator= (const Kinetics &right)
 Assignment operator. More...
 
virtual void assignShallowPointers (const std::vector< thermo_t * > &tpVector)
 Reassign the pointers within the Kinetics object. More...
 
size_t nReactions () const
 Number of reactions in the reaction mechanism. More...
 
void checkReactionIndex (size_t m) const
 Check that the specified reaction index is in range Throws an exception if i is greater than nReactions() More...
 
void checkReactionArraySize (size_t ii) const
 Check that an array size is at least nReactions() Throws an exception if ii is less than nReactions(). More...
 
void checkSpeciesIndex (size_t k) const
 Check that the specified species index is in range Throws an exception if k is greater than nSpecies()-1. More...
 
void checkSpeciesArraySize (size_t mm) const
 Check that an array size is at least nSpecies() Throws an exception if kk is less than nSpecies(). More...
 
size_t nPhases () const
 The number of phases participating in the reaction mechanism. More...
 
void checkPhaseIndex (size_t m) const
 Check that the specified phase index is in range Throws an exception if m is greater than nPhases() More...
 
void checkPhaseArraySize (size_t mm) const
 Check that an array size is at least nPhases() Throws an exception if mm is less than nPhases(). More...
 
size_t phaseIndex (const std::string &ph)
 Return the phase index of a phase in the list of phases defined within the object. More...
 
size_t surfacePhaseIndex ()
 This returns the integer index of the phase which has ThermoPhase type cSurf. More...
 
size_t reactionPhaseIndex ()
 Phase where the reactions occur. More...
 
thermo_tthermo (size_t n=0)
 This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism. More...
 
const thermo_tthermo (size_t n=0) const
 
size_t nTotalSpecies () const
 The total number of species in all phases participating in the kinetics mechanism. More...
 
size_t kineticsSpeciesIndex (size_t k, size_t n) const
 The location of species k of phase n in species arrays. More...
 
std::string kineticsSpeciesName (size_t k) const
 Return the name of the kth species in the kinetics manager. More...
 
size_t kineticsSpeciesIndex (const std::string &nm) const
 This routine will look up a species number based on the input std::string nm. More...
 
size_t kineticsSpeciesIndex (const std::string &nm, const std::string &ph) const
 This routine will look up a species number based on the input std::string nm. More...
 
thermo_tspeciesPhase (const std::string &nm)
 This function looks up the name of a species and returns a reference to the ThermoPhase object of the phase where the species resides. More...
 
thermo_tspeciesPhase (size_t k)
 This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the species' owning ThermoPhase object. More...
 
size_t speciesPhaseIndex (size_t k)
 This function takes as an argument the kineticsSpecies index (i.e., the list index in the list of species in the kinetics manager) and returns the index of the phase owning the species. More...
 
virtual void 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< Arrheniusm_falloff_low_rates
 
Rate1< Arrheniusm_falloff_high_rates
 
Rate1< Arrheniusm_rates
 
std::map< size_t, std::pair
< int, size_t > > 
m_index
 
FalloffMgr m_falloffn
 
ThirdBodyMgr< Enhanced3BConcm_3b_concm
 
ThirdBodyMgr< Enhanced3BConcm_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.

Deprecated:

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

virtual int type ( ) const
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.

virtual void getNetProductionRates ( doublereal *  wdot)
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
wdotOutput vector of net production rates. Length: m_kk.

Reimplemented from GasKinetics.

Definition at line 32 of file GRI_30_Kinetics.h.

void gri30_updateKc ( )
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: