Cantera 2.6.0

Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
GasKinetics Class Reference

Kinetics manager for elementary gas-phase chemistry. More...

`#include <GasKinetics.h>`

Inheritance diagram for GasKinetics:
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Collaboration diagram for GasKinetics:
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## Public Member Functions
virtual void | resizeReactions ()
| Finalize Kinetics object and associated objects. More...
void | updateROP ()
virtual void | getDerivativeSettings (AnyMap &settings) const
| Retrieve derivative settings. More...
virtual void | setDerivativeSettings (const AnyMap &settings)
| Set/modify derivative settings. More...
virtual void | getFwdRateConstants_ddT (double *dkfwd)
| Calculate derivatives for forward rate constants with respect to temperature at constant pressure, molar concentration and mole fractions. More...
virtual void | getFwdRatesOfProgress_ddT (double *drop)
| Calculate derivatives for forward rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions. More...
virtual void | getRevRatesOfProgress_ddT (double *drop)
| Calculate derivatives for reverse rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions. More...
virtual void | getNetRatesOfProgress_ddT (double *drop)
| Calculate derivatives for net rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions. More...
virtual void | getFwdRateConstants_ddP (double *dkfwd)
| Calculate derivatives for forward rate constants with respect to pressure at constant temperature, molar concentration and mole fractions. More...
virtual void | getFwdRatesOfProgress_ddP (double *drop)
| Calculate derivatives for forward rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions. More...
virtual void | getRevRatesOfProgress_ddP (double *drop)
| Calculate derivatives for reverse rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions. More...
virtual void | getNetRatesOfProgress_ddP (double *drop)
| Calculate derivatives for net rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions. More...
virtual void | getFwdRateConstants_ddC (double *dkfwd)
| Calculate derivatives for forward rate constants with respect to molar concentration at constant temperature, pressure and mole fractions. More...
virtual void | getFwdRatesOfProgress_ddC (double *drop)
| Calculate derivatives for forward rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions. More...
virtual void | getRevRatesOfProgress_ddC (double *drop)
| Calculate derivatives for reverse rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions. More...
virtual void | getNetRatesOfProgress_ddC (double *drop)
| Calculate derivatives for net rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions. More...
virtual Eigen::SparseMatrix< double > | fwdRatesOfProgress_ddX ()
| Calculate derivatives for forward rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration. More...
virtual Eigen::SparseMatrix< double > | revRatesOfProgress_ddX ()
| Calculate derivatives for reverse rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration. More...
virtual Eigen::SparseMatrix< double > | netRatesOfProgress_ddX ()
| Calculate derivatives for net rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration. More...
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...
Constructors and General Information
| GasKinetics (ThermoPhase *thermo=0)
| Constructor. More...
virtual std::string | kineticsType () const
| Identifies the Kinetics manager type. More...
virtual void | getThirdBodyConcentrations (double *concm)
| Return a vector of values of effective concentrations of third-body collision partners of any reaction. More...
virtual const vector_fp & | thirdBodyConcentrations () const
| Provide direct access to current third-body concentration values. More...
Reaction Rates Of Progress
virtual void | getEquilibriumConstants (doublereal *kc)
| Return a vector of Equilibrium constants. More...
virtual void | getFwdRateConstants (double *kfwd)
| Return the forward rate constants. More...
Reaction Mechanism Setup Routines
virtual bool | addReaction (shared_ptr< Reaction > r, bool resize=true)
| 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 | invalidateCache ()
Public Member Functions inherited from BulkKinetics
| BulkKinetics (ThermoPhase *thermo=0)
virtual void | resizeReactions ()
| Finalize Kinetics object and associated objects. More...
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 (double *krev, bool doIrreversible=false)
| Return the reverse rate constants. More...
virtual bool | addReaction (shared_ptr< Reaction > r, bool resize=true)
| 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 | resizeSpecies ()
| Resize arrays with sizes that depend on the total number of species. More...
virtual void | setMultiplier (size_t i, double f)
| Set the multiplier for reaction i to f. More...
virtual void | invalidateCache ()
void | addThirdBody (shared_ptr< Reaction > r)
Public Member Functions inherited from Kinetics
virtual std::pair< size_t, size_t > | checkDuplicates (bool throw_err=true) const
| Check for unmarked duplicate reactions and unmatched marked duplicates. More...
void | selectPhase (const double *data, const ThermoPhase *phase, double *phase_data)
virtual void | setRoot (std::shared_ptr< Solution > root)
| Set root Solution holding all phase information. More...
virtual double | reactionEnthalpy (const Composition &reactants, const Composition &products)
| Calculate the reaction enthalpy of a reaction which has not necessarily been added into the Kinetics object. More...
| Kinetics ()
| Default constructor. More...
virtual | ~Kinetics ()
| Kinetics (const Kinetics &)=delete
| Kinetics objects are not copyable or assignable. More...
Kinetics & | operator= (const Kinetics &)=delete
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) const
| Return the phase index of a phase in the list of phases defined within the object. More...
size_t | surfacePhaseIndex () const
| This returns the integer index of the phase which has ThermoPhase type cSurf. More...
size_t | reactionPhaseIndex () const
| Phase where the reactions occur. More...
ThermoPhase & | thermo (size_t n=0)
| This method returns a reference to the nth ThermoPhase object defined in this kinetics mechanism. More...
const ThermoPhase & | 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...
ThermoPhase & | 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...
const ThermoPhase & | speciesPhase (const std::string &nm) const
ThermoPhase & | speciesPhase (size_t k)
| This function takes as an argument the kineticsSpecies index (that is, 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) const
| This function takes as an argument the kineticsSpecies index (that is, 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 double *property, double *deltaProperty) const
| Change in species properties. More...
virtual void | getRevReactionDelta (const double *g, double *dg) const
| 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...
void | getCreationRates_ddT (double *dwdot)
| Calculate derivatives for species creation rates with respect to temperature at constant pressure, molar concentration and mole fractions. More...
void | getCreationRates_ddP (double *dwdot)
| Calculate derivatives for species creation rates with respect to pressure at constant temperature, molar concentration and mole fractions. More...
void | getCreationRates_ddC (double *dwdot)
| Calculate derivatives for species creation rates with respect to molar concentration at constant temperature, pressure and mole fractions. More...
Eigen::SparseMatrix< double > | creationRates_ddX ()
| Calculate derivatives for species creation rates with respect to species mole fractions at constant temperature, pressure and molar concentration. More...
void | getDestructionRates_ddT (double *dwdot)
| Calculate derivatives for species destruction rates with respect to temperature at constant pressure, molar concentration and mole fractions. More...
void | getDestructionRates_ddP (double *dwdot)
| Calculate derivatives for species destruction rates with respect to pressure at constant temperature, molar concentration and mole fractions. More...
void | getDestructionRates_ddC (double *dwdot)
| Calculate derivatives for species destruction rates with respect to molar concentration at constant temperature, pressure and mole fractions. More...
Eigen::SparseMatrix< double > | destructionRates_ddX ()
| Calculate derivatives for species destruction rates with respect to species mole fractions at constant temperature, pressure and molar concentration. More...
void | getNetProductionRates_ddT (double *dwdot)
| Calculate derivatives for species net production rates with respect to temperature at constant pressure, molar concentration and mole fractions. More...
void | getNetProductionRates_ddP (double *dwdot)
| Calculate derivatives for species net production rates with respect to pressure at constant temperature, molar concentration and mole fractions. More...
void | getNetProductionRates_ddC (double *dwdot)
| Calculate derivatives for species net production rates with respect to molar concentration at constant temperature, pressure and mole fractions. More...
Eigen::SparseMatrix< double > | netProductionRates_ddX ()
| Calculate derivatives for species net production rates with respect to species mole fractions at constant temperature, pressure and molar concentration. More...
virtual double | reactantStoichCoeff (size_t k, size_t i) const
| Stoichiometric coefficient of species k as a reactant in reaction i. More...
Eigen::SparseMatrix< double > | reactantStoichCoeffs () const
| Stoichiometric coefficient matrix for reactants. More...
virtual double | productStoichCoeff (size_t k, size_t i) const
| Stoichiometric coefficient of species k as a product in reaction i. More...
Eigen::SparseMatrix< double > | productStoichCoeffs () const
| Stoichiometric coefficient matrix for products. More...
Eigen::SparseMatrix< double > | revProductStoichCoeffs () const
| Stoichiometric coefficient matrix for products of reversible reactions. 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 int | reactionType (size_t i) const
| Flag specifying the type of reaction. More...
virtual std::string | reactionTypeStr (size_t i) const
| String specifying the type of reaction. More...
std::string | reactionString (size_t i) const
| Return a string representing the reaction. More...
std::string | reactantString (size_t i) const
| Returns a string containing the reactants side of the reaction equation. More...
std::string | productString (size_t i) const
| Returns a string containing the products side of the reaction equation. More...
virtual void | addPhase (ThermoPhase &thermo)
| Add a phase to the kinetics manager object. More...
virtual void | init ()
| Prepare the class for the addition of reactions, after all phases have been added. More...
AnyMap | parameters ()
| Return the parameters for a phase definition which are needed to reconstruct an identical object using the newKinetics function. More...
shared_ptr< Reaction > | reaction (size_t i)
| Return the Reaction object for reaction i. More...
shared_ptr< const Reaction > | reaction (size_t i) const
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...
bool | skipUndeclaredSpecies () const
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...
bool | skipUndeclaredThirdBodies () const
doublereal | multiplier (size_t i) const
| The current value of the multiplier for reaction i. More...

## Protected Member Functions
void | processFalloffReactions (double *ropf)
void | addThreeBodyReaction (ThreeBodyReaction2 &r)
void | addFalloffReaction (FalloffReaction2 &r)
void | addPlogReaction (PlogReaction2 &r)
void | addChebyshevReaction (ChebyshevReaction2 &r)
void | modifyThreeBodyReaction (size_t i, ThreeBodyReaction2 &r)
void | modifyFalloffReaction (size_t i, FalloffReaction2 &r)
void | modifyPlogReaction (size_t i, PlogReaction2 &r)
void | modifyChebyshevReaction (size_t i, ChebyshevReaction2 &r)
void | updateKc ()
| Update the equilibrium constants in molar units. More...
Internal service methods
void | processFwdRateCoefficients (double *ropf)
| Calculate rate coefficients. More...
void | processThirdBodies (double *rop)
| Multiply rate with third-body collider concentrations. More...
void | processEquilibriumConstants (double *rop)
| Multiply rate with inverse equilibrium constant. More...
void | processEquilibriumConstants_ddT (double *drkcn)
| Multiply rate with scaled temperature derivatives of the inverse equilibrium constant. More...
void | process_ddT (const vector_fp &in, double *drop)
| Process temperature derivative. More...
void | process_ddP (const vector_fp &in, double *drop)
| Process pressure derivative. More...
void | process_ddC (StoichManagerN &stoich, const vector_fp &in, double *drop, bool mass_action=true)
| Process concentration (molar density) derivative. More...
Eigen::SparseMatrix< double > | process_ddX (StoichManagerN &stoich, const vector_fp &in)
| Process mole fraction derivative. More...
void | assertDerivativesValid (const std::string &name)
| Helper function ensuring that all rate derivatives can be calculated. More...
Protected Member Functions inherited from BulkKinetics
virtual void | addElementaryReaction (ElementaryReaction2 &r)
virtual void | modifyElementaryReaction (size_t i, ElementaryReaction2 &rNew)
Protected Member Functions inherited from Kinetics
virtual void | updateROP ()
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...

## Protected Attributes
std::vector< size_t > | m_fallindx
| Reaction index of each falloff reaction. More...
std::vector< size_t > | m_legacy
| Reaction index of each legacy reaction (old framework) 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< Arrhenius2 > | m_falloff_low_rates
| Rate expressions for falloff reactions at the low-pressure limit. More...
Rate1< Arrhenius2 > | 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
vector_fp | m_rbuf0
| Buffers for partial rop results with length nReactions() More...
vector_fp | m_rbuf1
vector_fp | m_rbuf2
vector_fp | m_sbuf0
vector_fp | m_state
bool | m_jac_skip_third_bodies
| Derivative settings. More...
bool | m_jac_skip_falloff
double | m_jac_rtol_delta
Reaction rate data
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
std::vector< unique_ptr< MultiRateBase > > | m_bulk_rates
| Vector of rate handlers. More...
std::map< std::string, size_t > | m_bulk_types
| Mapping of rate handlers. More...
Rate1< Arrhenius2 > | 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...
ThirdBodyCalc3 | m_multi_concm
| used with MultiRate evaluator More...
vector_fp | m_concm
| Third body concentrations. More...
vector_fp | m_act_conc
| Activity concentrations, as calculated by ThermoPhase::getActivityConcentrations. More...
vector_fp | m_phys_conc
| Physical concentrations, as calculated by ThermoPhase::getConcentrations. More...
vector_fp | m_grt
bool | m_ROP_ok
doublereal | m_temp
Protected Attributes inherited from Kinetics
ValueCache | m_cache
| Cache for saved calculations within each Kinetics object. More...
bool | m_ready
| Boolean indicating whether Kinetics object is fully configured. 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< ThermoPhase * > | 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 name 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...
vector_fp | m_rfn
| Forward rate constant for each reaction. More...
vector_fp | m_delta_gibbs0
| Delta G^0 for all reactions. 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...
vector_fp | m_dH
| The enthalpy change for each reaction to calculate Blowers-Masel rates. More...
vector_fp | m_rbuf
| Buffer used for storage of intermediate reaction-specific results. More...
bool | m_skipUndeclaredSpecies
bool | m_skipUndeclaredThirdBodies
std::weak_ptr< Solution > | m_root
| reference to Solution More...
StoichManagerN | m_reactantStoich
| Stoichiometry manager for the reactants for each reaction. More...
StoichManagerN | m_productStoich
| Stoichiometry manager for the products for each reaction. More...
StoichManagerN | m_revProductStoich
| Stoichiometry manager for the products of reversible reactions. More...
Eigen::SparseMatrix< double > | m_stoichMatrix
| Net stoichiometry (products - reactants) More...

## Detailed Description

Kinetics manager for elementary gas-phase chemistry.

This kinetics manager implements standard mass-action reaction rate expressions for low-density gases.

Definition at line 25 of file GasKinetics.h.

## Constructor & Destructor Documentation

## ◆ GasKinetics()

GasKinetics | ( | ThermoPhase * | thermo = `0` | ) |

Constructor.

Parameters

  thermo | Pointer to the gas ThermoPhase (optional)

Definition at line 15 of file GasKinetics.cpp.

References GasKinetics::setDerivativeSettings().

## Member Function Documentation

## ◆ kineticsType()

virtual std::string kineticsType | ( |  | ) | const
| inline virtual

Identifies the Kinetics manager type.

Each class derived from Kinetics should override this method to return a meaningful identifier.

Reimplemented from Kinetics.

Definition at line 37 of file GasKinetics.h.

## ◆ getThirdBodyConcentrations()

void getThirdBodyConcentrations | ( | double * | concm | ) |
| virtual

Return a vector of values of effective concentrations of third-body collision partners of any reaction.

Entries for reactions not involving third-body collision parters are not defined and set to not-a-number.

Parameters

  concm | Output vector of effective third-body concentrations. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 34 of file GasKinetics.cpp.

References BulkKinetics::m_concm.

## ◆ thirdBodyConcentrations()

virtual const vector_fp & thirdBodyConcentrations | ( |  | ) | const
| inline virtual

Provide direct access to current third-body concentration values.

See also
  getThirdBodyConcentrations.

Reimplemented from Kinetics.

Definition at line 42 of file GasKinetics.h.

References BulkKinetics::m_concm.

## ◆ getEquilibriumConstants()

void getEquilibriumConstants | ( | doublereal * | kc | ) |
| virtual

Return a vector of Equilibrium constants.

Return the equilibrium constants of the reactions in concentration units in array kc, which must be dimensioned at least as large as the total number of reactions.

\[ Kc_i = exp [ \Delta G_{ss,i} ] prod(Cs_k) exp(\sum_k \nu_{k,i} F \phi_n) ] \]

Parameters

  kc | Output vector containing the equilibrium constants. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 188 of file GasKinetics.cpp.

References Kinetics::getReactionDelta(), BulkKinetics::m_dn, GasKinetics::m_rbuf0, Kinetics::nReactions(), ThermoPhase::RT(), Kinetics::thermo(), and GasKinetics::update_rates_T().

## ◆ getFwdRateConstants()

void getFwdRateConstants | ( | double * | kfwd | ) |
| virtual

Return the forward rate constants.

The computed values include all temperature-dependent, pressure-dependent, and third body contributions. Length is the number of reactions. Units are a combination of kmol, m^3 and s, that depend on the rate expression for the reaction.

Parameters

  kfwd | Output vector containing the forward reaction rate constants. Length: nReactions().

Deprecated:
  Behavior to change after Cantera 2.6; for Cantera 2.6, rate constants of three-body reactions are multiplied with third-body concentrations (no change to legacy behavior). After Cantera 2.6, results will no longer include third-body concentrations and be consistent with conventional definitions (see Eq. 9.75 in Kee, Coltrin and Glarborg, 'Chemically Reacting Flow', Wiley Interscience, 2003). For new behavior, set 'Cantera::use_legacy_rate_constants(false)'.

Reimplemented from Kinetics.

Definition at line 254 of file GasKinetics.cpp.

References Cantera::legacy_rate_constants_used(), Kinetics::m_ropf, GasKinetics::processFwdRateCoefficients(), GasKinetics::processThirdBodies(), and Cantera::warn_deprecated().

## ◆ addReaction()

bool addReaction | ( | shared_ptr< Reaction > | r,
|  | bool | resize = `true`
| ) |  |
| virtual

Add a single reaction to the mechanism.

Derived classes should call the base class method in addition to handling their own specialized behavior.

Parameters

  r | Pointer to the Reaction object to be added.
  resize | If `true`, resizeReactions is called after reaction is added.

Returns
  `true` if the reaction is added or `false` if it was skipped

Reimplemented from BulkKinetics.

Definition at line 574 of file GasKinetics.cpp.

References GasKinetics::addChebyshevReaction(), GasKinetics::addFalloffReaction(), GasKinetics::addPlogReaction(), BulkKinetics::addReaction(), GasKinetics::addThreeBodyReaction(), GasKinetics::m_legacy, and Kinetics::nReactions().

## ◆ modifyReaction()

void modifyReaction | ( | size_t | i,
|  | shared_ptr< Reaction > | rNew
| ) |  |
| virtual

Modify the rate expression associated with a reaction.

The stoichiometric equation, type of the reaction, reaction orders, third body efficiencies, reversibility, etc. must be unchanged.

Parameters

  i | Index of the reaction to be modified
  rNew | Reaction with the new rate expressions

Reimplemented from BulkKinetics.

Definition at line 662 of file GasKinetics.cpp.

References GasKinetics::modifyChebyshevReaction(), GasKinetics::modifyFalloffReaction(), GasKinetics::modifyPlogReaction(), BulkKinetics::modifyReaction(), and GasKinetics::modifyThreeBodyReaction().

## ◆ invalidateCache()

void invalidateCache | ( |  | ) |
| virtual

Reimplemented from BulkKinetics.

Definition at line 716 of file GasKinetics.cpp.

## ◆ resizeReactions()

void resizeReactions | ( |  | ) |
| virtual

Finalize Kinetics object and associated objects.

Reimplemented from BulkKinetics.

Definition at line 23 of file GasKinetics.cpp.

References GasKinetics::m_rbuf0, Kinetics::nReactions(), Kinetics::nTotalSpecies(), BulkKinetics::resizeReactions(), and Kinetics::thermo().

## ◆ updateROP()

void updateROP | ( |  | ) |
| virtual

Reimplemented from Kinetics.

Definition at line 227 of file GasKinetics.cpp.

## ◆ getDerivativeSettings()

void getDerivativeSettings | ( | AnyMap & | settings | ) | const
| virtual

Retrieve derivative settings.

Derivatives are calculated with respect to temperature, pressure, molar concentrations and species mole fractions for forward/reverse/net rates of progress as well as creation/destruction and net production of species.

The following suffixes are used to indicate derivatives:

- `_ddT`: derivative with respect to temperature (a vector)
- `_ddP`: derivative with respect to pressure (a vector)
- `_ddC`: derivative with respect to molar concentration (a vector)
- `_ddX`: derivative with respect to species mole fractions (a matrix)

Settings for derivative evaluation are set by keyword/value pairs using the methods

See also
  getDerivativeSettings and
  setDerivativeSettings.

For GasKinetics, the following keyword/value pairs are supported:

- `skip-third-bodies` (boolean) ... if `false` (default), third body concentrations are considered for the evaluation of jacobians
- `skip-falloff` (boolean) ... if `false` (default), third-body effects on rate constants are considered for the evaluation of derivatives.
- `rtol-delta` (double) ... relative tolerance used to perturb properties when calculating numerical derivatives. The default value is 1e-8.

Warning
  The calculation of derivatives is an experimental part of the Cantera API and may be changed or removed without notice.

Parameters

  settings | AnyMap containing settings determining derivative evaluation.

Reimplemented from Kinetics.

Definition at line 273 of file GasKinetics.cpp.

References GasKinetics::m_jac_skip_third_bodies.

## ◆ setDerivativeSettings()

void setDerivativeSettings | ( | const AnyMap & | settings | ) |
| virtual

Set/modify derivative settings.

Parameters

  settings | AnyMap containing settings determining derivative evaluation.

Reimplemented from Kinetics.

Definition at line 280 of file GasKinetics.cpp.

References AnyMap::empty(), AnyMap::getBool(), AnyMap::getDouble(), AnyMap::hasKey(), and GasKinetics::m_jac_skip_third_bodies.

Referenced by GasKinetics::GasKinetics().

## ◆ getFwdRateConstants_ddT()

void getFwdRateConstants_ddT | ( | double * | dkfwd | ) |
| virtual

Calculate derivatives for forward rate constants with respect to temperature at constant pressure, molar concentration and mole fractions.

Parameters

  [out] | dkfwd | Output vector of derivatives. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 351 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_rfn, and GasKinetics::process_ddT().

## ◆ getFwdRatesOfProgress_ddT()

void getFwdRatesOfProgress_ddT | ( | double * | drop | ) |
| virtual

Calculate derivatives for forward rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions.

Parameters

  [out] | drop | Output vector of derivatives. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 358 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_ropf, and GasKinetics::process_ddT().

## ◆ getRevRatesOfProgress_ddT()

void getRevRatesOfProgress_ddT | ( | double * | drop | ) |
| virtual

Calculate derivatives for reverse rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions.

Parameters

  [out] | drop | Output vector of derivatives. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 365 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_ropr, Kinetics::nReactions(), GasKinetics::process_ddT(), and GasKinetics::processEquilibriumConstants_ddT().

## ◆ getNetRatesOfProgress_ddT()

void getNetRatesOfProgress_ddT | ( | double * | drop | ) |
| virtual

Calculate derivatives for net rates-of-progress with respect to temperature at constant pressure, molar concentration and mole fractions.

Parameters

  [out] | drop | Output vector of derivatives. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 379 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_ropnet, Kinetics::m_ropr, Kinetics::nReactions(), GasKinetics::process_ddT(), and GasKinetics::processEquilibriumConstants_ddT().

## ◆ getFwdRateConstants_ddP()

void getFwdRateConstants_ddP | ( | double * | dkfwd | ) |
| virtual

Calculate derivatives for forward rate constants with respect to pressure at constant temperature, molar concentration and mole fractions.

Parameters

  [out] | dkfwd | Output vector of derivatives. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 402 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_rfn, and GasKinetics::process_ddP().

## ◆ getFwdRatesOfProgress_ddP()

void getFwdRatesOfProgress_ddP | ( | double * | drop | ) |
| virtual

Calculate derivatives for forward rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions.

Parameters

  [out] | drop | Output vector of derivatives. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 409 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_ropf, and GasKinetics::process_ddP().

## ◆ getRevRatesOfProgress_ddP()

void getRevRatesOfProgress_ddP | ( | double * | drop | ) |
| virtual

Calculate derivatives for reverse rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions.

Parameters

  [out] | drop | Output vector of derivatives. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 416 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_ropr, and GasKinetics::process_ddP().

## ◆ getNetRatesOfProgress_ddP()

void getNetRatesOfProgress_ddP | ( | double * | drop | ) |
| virtual

Calculate derivatives for net rates-of-progress with respect to pressure at constant temperature, molar concentration and mole fractions.

Parameters

  [out] | drop | Output vector of derivatives. Length: nReactions().

Reimplemented from Kinetics.

Definition at line 423 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_ropnet, and GasKinetics::process_ddP().

## ◆ getFwdRateConstants_ddC()

void getFwdRateConstants_ddC | ( | double * | dkfwd | ) |
| virtual

Calculate derivatives for forward rate constants with respect to molar concentration at constant temperature, pressure and mole fractions.

Parameters

  [out] | dkfwd | Output vector of derivatives. Length: nReactions().

Warning
  This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented from Kinetics.

Definition at line 466 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_reactantStoich, Kinetics::m_rfn, and GasKinetics::process_ddC().

## ◆ getFwdRatesOfProgress_ddC()

void getFwdRatesOfProgress_ddC | ( | double * | drop | ) |
| virtual

Calculate derivatives for forward rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions.

Parameters

  [out] | drop | Output vector of derivatives. Length: nReactions().

Warning
  This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented from Kinetics.

Definition at line 473 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_reactantStoich, Kinetics::m_ropf, and GasKinetics::process_ddC().

## ◆ getRevRatesOfProgress_ddC()

void getRevRatesOfProgress_ddC | ( | double * | drop | ) |
| virtual

Calculate derivatives for reverse rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions.

Parameters

  [out] | drop | Output vector of derivatives. Length: nReactions().

Warning
  This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented from Kinetics.

Definition at line 480 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_revProductStoich, Kinetics::m_ropr, and GasKinetics::process_ddC().

## ◆ getNetRatesOfProgress_ddC()

void getNetRatesOfProgress_ddC | ( | double * | drop | ) |
| virtual

Calculate derivatives for net rates-of-progress with respect to molar concentration at constant temperature, pressure and mole fractions.

Parameters

  [out] | drop | Output vector of derivatives. Length: nReactions().

Warning
  This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented from Kinetics.

Definition at line 487 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), Kinetics::m_reactantStoich, Kinetics::m_revProductStoich, Kinetics::m_ropf, Kinetics::m_ropr, Kinetics::nReactions(), and GasKinetics::process_ddC().

## ◆ fwdRatesOfProgress_ddX()

Eigen::SparseMatrix< double > fwdRatesOfProgress_ddX | ( |  | ) |
| virtual

Calculate derivatives for forward rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration.

The method returns a matrix with nReactions rows and nTotalSpecies columns. For a derivative with respect to \(X_i\), all other \(X_j\) are held constant, rather than enforcing \(\sum X_j = 1\).

Warning
  This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented from Kinetics.

Definition at line 539 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), GasKinetics::m_rbuf0, Kinetics::m_reactantStoich, GasKinetics::process_ddX(), and GasKinetics::processFwdRateCoefficients().

## ◆ revRatesOfProgress_ddX()

Eigen::SparseMatrix< double > revRatesOfProgress_ddX | ( |  | ) |
| virtual

Calculate derivatives for reverse rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration.

The method returns a matrix with nReactions rows and nTotalSpecies columns. For a derivative with respect to \(X_i\), all other \(X_j\) are held constant, rather than enforcing \(\sum X_j = 1\).

Warning
  This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented from Kinetics.

Definition at line 549 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), GasKinetics::m_rbuf0, Kinetics::m_revProductStoich, GasKinetics::process_ddX(), GasKinetics::processEquilibriumConstants(), and GasKinetics::processFwdRateCoefficients().

## ◆ netRatesOfProgress_ddX()

Eigen::SparseMatrix< double > netRatesOfProgress_ddX | ( |  | ) |
| virtual

Calculate derivatives for net rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration.

The method returns a matrix with nReactions rows and nTotalSpecies columns. For a derivative with respect to \(X_i\), all other \(X_j\) are held constant, rather than enforcing \(\sum X_j = 1\).

Warning
  This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented from Kinetics.

Definition at line 560 of file GasKinetics.cpp.

References GasKinetics::assertDerivativesValid(), GasKinetics::m_rbuf0, Kinetics::m_reactantStoich, Kinetics::m_revProductStoich, GasKinetics::process_ddX(), GasKinetics::processEquilibriumConstants(), and GasKinetics::processFwdRateCoefficients().

## ◆ update_rates_T()

void update_rates_T | ( |  | ) |
| virtual

Update temperature-dependent portions of reaction rates and falloff functions.

Definition at line 40 of file GasKinetics.cpp.

Referenced by GasKinetics::getEquilibriumConstants(), and GasKinetics::processFwdRateCoefficients().

## ◆ update_rates_C()

void update_rates_C | ( |  | ) |
| virtual

Update properties that depend on concentrations.

Currently the enhanced collision partner concentrations are updated here, as well as the pressure-dependent portion of P-log and Chebyshev reactions.

Definition at line 91 of file GasKinetics.cpp.

References GasKinetics::concm_3b_values, GasKinetics::concm_falloff_values, ThirdBodyCalc::copy(), ThermoPhase::getActivityConcentrations(), Phase::getConcentrations(), GasKinetics::m_3b_concm, BulkKinetics::m_act_conc, GasKinetics::m_cheb_rates, BulkKinetics::m_concm, GasKinetics::m_falloff_concm, BulkKinetics::m_multi_concm, BulkKinetics::m_phys_conc, GasKinetics::m_plog_rates, Phase::molarDensity(), Kinetics::thermo(), and ThirdBodyCalc3::update().

Referenced by GasKinetics::processFwdRateCoefficients().

## ◆ processFwdRateCoefficients()

void processFwdRateCoefficients | ( | double * | ropf | ) |
| protected

Calculate rate coefficients.

These methods are for

use, and seek to avoid code duplication while evaluating terms used for rate constants, rates of progress, and their derivatives.

Definition at line 148 of file GasKinetics.cpp.

References GasKinetics::m_falloff_high_rates, Kinetics::m_perturb, Kinetics::m_rfn, Kinetics::nReactions(), GasKinetics::processFalloffReactions(), GasKinetics::update_rates_C(), and GasKinetics::update_rates_T().

Referenced by GasKinetics::fwdRatesOfProgress_ddX(), GasKinetics::getFwdRateConstants(), GasKinetics::netRatesOfProgress_ddX(), and GasKinetics::revRatesOfProgress_ddX().

## ◆ processThirdBodies()

void processThirdBodies | ( | double * | rop | ) |
| protected

Multiply rate with third-body collider concentrations.

Definition at line 166 of file GasKinetics.cpp.

References GasKinetics::concm_3b_values, GasKinetics::m_3b_concm, BulkKinetics::m_concm, BulkKinetics::m_multi_concm, and ThirdBodyCalc3::multiply().

Referenced by GasKinetics::getFwdRateConstants(), and GasKinetics::process_ddX().

## ◆ processEquilibriumConstants()

void processEquilibriumConstants | ( | double * | rop | ) |
| protected

Multiply rate with inverse equilibrium constant.

Definition at line 179 of file GasKinetics.cpp.

References Kinetics::m_rkcn, and Kinetics::nReactions().

Referenced by GasKinetics::netRatesOfProgress_ddX(), and GasKinetics::revRatesOfProgress_ddX().

## ◆ processEquilibriumConstants_ddT()

void processEquilibriumConstants_ddT | ( | double * | drkcn | ) |
| protected

Multiply rate with scaled temperature derivatives of the inverse equilibrium constant.

This (scaled) derivative is handled by a finite difference.

Definition at line 307 of file GasKinetics.cpp.

Referenced by GasKinetics::getNetRatesOfProgress_ddT(), and GasKinetics::getRevRatesOfProgress_ddT().

## ◆ process_ddT()

void process_ddT | ( | const vector_fp & | in,
|  | double * | drop
| ) |  |
| protected

Process temperature derivative.

Parameters

  in | rate expression used for the derivative calculation
  drop | pointer to output buffer

Definition at line 342 of file GasKinetics.cpp.

References BulkKinetics::m_bulk_rates, and Kinetics::m_rfn.

Referenced by GasKinetics::getFwdRateConstants_ddT(), GasKinetics::getFwdRatesOfProgress_ddT(), GasKinetics::getNetRatesOfProgress_ddT(), and GasKinetics::getRevRatesOfProgress_ddT().

## ◆ process_ddP()

void process_ddP | ( | const vector_fp & | in,
|  | double * | drop
| ) |  |
| protected

Process pressure derivative.

Parameters

  in | rate expression used for the derivative calculation
  drop | pointer to output buffer

Definition at line 393 of file GasKinetics.cpp.

References BulkKinetics::m_bulk_rates, and Kinetics::m_rfn.

Referenced by GasKinetics::getFwdRateConstants_ddP(), GasKinetics::getFwdRatesOfProgress_ddP(), GasKinetics::getNetRatesOfProgress_ddP(), and GasKinetics::getRevRatesOfProgress_ddP().

## ◆ process_ddC()

void process_ddC | ( | StoichManagerN & | stoich,
|  | const vector_fp & | in,
|  | double * | drop,
|  | bool | mass_action = `true`
| ) |  |
| protected

Process concentration (molar density) derivative.

Parameters

  stoich | stoichiometry manager
  in | rate expression used for the derivative calculation
  drop | pointer to output buffer
  mass_action | boolean indicating whether law of mass action applies

Definition at line 430 of file GasKinetics.cpp.

References ThirdBodyCalc3::empty(), BulkKinetics::m_bulk_rates, BulkKinetics::m_concm, GasKinetics::m_jac_skip_third_bodies, BulkKinetics::m_multi_concm, Kinetics::m_rfn, Phase::molarDensity(), Kinetics::nReactions(), StoichManagerN::scale(), ThirdBodyCalc3::scale(), ThirdBodyCalc3::scaleM(), and Kinetics::thermo().

Referenced by GasKinetics::getFwdRateConstants_ddC(), GasKinetics::getFwdRatesOfProgress_ddC(), GasKinetics::getNetRatesOfProgress_ddC(), and GasKinetics::getRevRatesOfProgress_ddC().

## ◆ process_ddX()

Eigen::SparseMatrix< double > process_ddX | ( | StoichManagerN & | stoich,
|  | const vector_fp & | in
| ) |  |
| protected

Process mole fraction derivative.

Parameters

  stoich | stoichiometry manager
  in | rate expression used for the derivative calculation

Definition at line 499 of file GasKinetics.cpp.

References StoichManagerN::derivatives(), ThirdBodyCalc3::derivatives(), ThirdBodyCalc3::empty(), BulkKinetics::m_act_conc, BulkKinetics::m_bulk_rates, GasKinetics::m_jac_skip_third_bodies, BulkKinetics::m_multi_concm, Kinetics::m_rfn, Phase::molarDensity(), Kinetics::nReactions(), GasKinetics::processThirdBodies(), and Kinetics::thermo().

Referenced by GasKinetics::fwdRatesOfProgress_ddX(), GasKinetics::netRatesOfProgress_ddX(), and GasKinetics::revRatesOfProgress_ddX().

## ◆ assertDerivativesValid()

void assertDerivativesValid | ( | const std::string & | name | ) |
| protected

Helper function ensuring that all rate derivatives can be calculated.

Parameters

  name | method name used for error output

Exceptions

  CanteraError | if legacy rates are present

Definition at line 294 of file GasKinetics.cpp.

References GasKinetics::m_legacy, and Kinetics::thermo().

Referenced by GasKinetics::fwdRatesOfProgress_ddX(), GasKinetics::getFwdRateConstants_ddC(), GasKinetics::getFwdRateConstants_ddP(), GasKinetics::getFwdRateConstants_ddT(), GasKinetics::getFwdRatesOfProgress_ddC(), GasKinetics::getFwdRatesOfProgress_ddP(), GasKinetics::getFwdRatesOfProgress_ddT(), GasKinetics::getNetRatesOfProgress_ddC(), GasKinetics::getNetRatesOfProgress_ddP(), GasKinetics::getNetRatesOfProgress_ddT(), GasKinetics::getRevRatesOfProgress_ddC(), GasKinetics::getRevRatesOfProgress_ddP(), GasKinetics::getRevRatesOfProgress_ddT(), GasKinetics::netRatesOfProgress_ddX(), and GasKinetics::revRatesOfProgress_ddX().

## ◆ processFalloffReactions()

void processFalloffReactions | ( | double * | ropf | ) |
| protected

Deprecated:
  To be removed after Cantera 2.6 (replaced by MultiRate approach)

Definition at line 204 of file GasKinetics.cpp.

References AssertFinite, GasKinetics::concm_falloff_values, GasKinetics::falloff_work, GasKinetics::m_fallindx, GasKinetics::m_falloff_low_rates, GasKinetics::m_falloffn, GasKinetics::m_rfn_high, GasKinetics::m_rfn_low, Kinetics::m_ropr, FalloffMgr::pr_to_falloff(), Kinetics::reactionTypeStr(), and Cantera::SmallNumber.

Referenced by GasKinetics::processFwdRateCoefficients().

## ◆ addThreeBodyReaction()

void addThreeBodyReaction | ( | ThreeBodyReaction2 & | r | ) |
| protected

Deprecated:
  To be removed after Cantera 2.6 (replaced by MultiRate approach)

Definition at line 637 of file GasKinetics.cpp.

References GasKinetics::concm_3b_values, ThirdBody::default_efficiency, ThirdBody::efficiencies, Kinetics::kineticsSpeciesIndex(), GasKinetics::m_3b_concm, BulkKinetics::m_rates, Cantera::npos, Kinetics::nReactions(), and ThreeBodyReaction2::third_body.

Referenced by GasKinetics::addReaction().

## ◆ addFalloffReaction()

void addFalloffReaction | ( | FalloffReaction2 & | r | ) |
| protected

Deprecated:
  To be removed after Cantera 2.6 (replaced by MultiRate approach)

Definition at line 605 of file GasKinetics.cpp.

References GasKinetics::concm_falloff_values, ThirdBody::default_efficiency, ThirdBody::efficiencies, FalloffReaction2::falloff, GasKinetics::falloff_work, FalloffReaction2::high_rate, FalloffMgr::install(), Kinetics::kineticsSpeciesIndex(), FalloffReaction2::low_rate, GasKinetics::m_fallindx, GasKinetics::m_falloff_concm, GasKinetics::m_falloff_high_rates, GasKinetics::m_falloff_low_rates, GasKinetics::m_falloffn, GasKinetics::m_rfallindx, GasKinetics::m_rfn_high, GasKinetics::m_rfn_low, Cantera::npos, Kinetics::nReactions(), FalloffReaction2::third_body, FalloffReaction2::type(), and FalloffMgr::workSize().

Referenced by GasKinetics::addReaction().

## ◆ addPlogReaction()

void addPlogReaction | ( | PlogReaction2 & | r | ) |
| protected

Deprecated:
  To be removed after Cantera 2.6 (replaced by MultiRate approach)

Definition at line 652 of file GasKinetics.cpp.

References GasKinetics::m_plog_rates, and Kinetics::nReactions().

Referenced by GasKinetics::addReaction().

## ◆ addChebyshevReaction()

void addChebyshevReaction | ( | ChebyshevReaction2 & | r | ) |
| protected

Deprecated:
  To be removed after Cantera 2.6 (replaced by MultiRate approach)

Definition at line 657 of file GasKinetics.cpp.

References GasKinetics::m_cheb_rates, and Kinetics::nReactions().

Referenced by GasKinetics::addReaction().

## ◆ modifyThreeBodyReaction()

void modifyThreeBodyReaction | ( | size_t | i,
|  | ThreeBodyReaction2 & | r
| ) |  |
| protected

Deprecated:
  To be removed after Cantera 2.6 (replaced by MultiRate approach)

Definition at line 693 of file GasKinetics.cpp.

References BulkKinetics::m_rates.

Referenced by GasKinetics::modifyReaction().

## ◆ modifyFalloffReaction()

void modifyFalloffReaction | ( | size_t | i,
|  | FalloffReaction2 & | r
| ) |  |
| protected

Deprecated:
  To be removed after Cantera 2.6 (replaced by MultiRate approach)

Definition at line 698 of file GasKinetics.cpp.

References FalloffReaction2::falloff, FalloffReaction2::high_rate, FalloffReaction2::low_rate, GasKinetics::m_falloff_high_rates, GasKinetics::m_falloff_low_rates, GasKinetics::m_falloffn, GasKinetics::m_rfallindx, and FalloffMgr::replace().

Referenced by GasKinetics::modifyReaction().

## ◆ modifyPlogReaction()

void modifyPlogReaction | ( | size_t | i,
|  | PlogReaction2 & | r
| ) |  |
| protected

Deprecated:
  To be removed after Cantera 2.6 (replaced by MultiRate approach)

Definition at line 706 of file GasKinetics.cpp.

References GasKinetics::m_plog_rates.

Referenced by GasKinetics::modifyReaction().

## ◆ modifyChebyshevReaction()

void modifyChebyshevReaction | ( | size_t | i,
|  | ChebyshevReaction2 & | r
| ) |  |
| protected

Deprecated:
  To be removed after Cantera 2.6 (replaced by MultiRate approach)

Definition at line 711 of file GasKinetics.cpp.

References GasKinetics::m_cheb_rates.

Referenced by GasKinetics::modifyReaction().

## ◆ updateKc()

void updateKc | ( |  | ) |
| protected

Update the equilibrium constants in molar units.

Definition at line 127 of file GasKinetics.cpp.

References Cantera::BigNumber, Kinetics::getRevReactionDelta(), ThermoPhase::getStandardChemPotentials(), Kinetics::m_delta_gibbs0, BulkKinetics::m_dn, BulkKinetics::m_irrev, BulkKinetics::m_revindex, Kinetics::m_rkcn, ThermoPhase::RT(), and Kinetics::thermo().

## Member Data Documentation

## ◆ m_fallindx

std::vector<size_t> m_fallindx
| protected

Reaction index of each falloff reaction.

Deprecated:
  (legacy only)

Definition at line 149 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), and GasKinetics::processFalloffReactions().

## ◆ m_legacy

std::vector<size_t> m_legacy
| protected

Reaction index of each legacy reaction (old framework)

Definition at line 152 of file GasKinetics.h.

Referenced by GasKinetics::addReaction(), and GasKinetics::assertDerivativesValid().

## ◆ m_rfallindx

std::map<size_t, size_t> m_rfallindx
| protected

Map of reaction index to falloff reaction index (i.e indices in m_falloff_low_rates and m_falloff_high_rates)

Deprecated:
  (legacy only)

Definition at line 156 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), and GasKinetics::modifyFalloffReaction().

## ◆ m_falloff_low_rates

Rate1<Arrhenius2> m_falloff_low_rates
| protected

Rate expressions for falloff reactions at the low-pressure limit.

Deprecated:
  (legacy only)

Definition at line 159 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), GasKinetics::modifyFalloffReaction(), and GasKinetics::processFalloffReactions().

## ◆ m_falloff_high_rates

Rate1<Arrhenius2> m_falloff_high_rates
| protected

Rate expressions for falloff reactions at the high-pressure limit.

Deprecated:
  (legacy only)

Definition at line 162 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), GasKinetics::modifyFalloffReaction(), and GasKinetics::processFwdRateCoefficients().

## ◆ m_falloffn

FalloffMgr m_falloffn
| protected

Deprecated:
  (legacy only)

Definition at line 164 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), GasKinetics::modifyFalloffReaction(), and GasKinetics::processFalloffReactions().

## ◆ m_3b_concm

ThirdBodyCalc m_3b_concm
| protected

Deprecated:
  (legacy only)

Definition at line 166 of file GasKinetics.h.

Referenced by GasKinetics::addThreeBodyReaction(), GasKinetics::processThirdBodies(), and GasKinetics::update_rates_C().

## ◆ m_falloff_concm

ThirdBodyCalc m_falloff_concm
| protected

Deprecated:
  (legacy only)

Definition at line 167 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), and GasKinetics::update_rates_C().

## ◆ m_plog_rates

Rate1<Plog> m_plog_rates
| protected

Deprecated:
  (legacy only)

Definition at line 169 of file GasKinetics.h.

Referenced by GasKinetics::addPlogReaction(), GasKinetics::modifyPlogReaction(), and GasKinetics::update_rates_C().

## ◆ m_cheb_rates

Rate1<ChebyshevRate> m_cheb_rates
| protected

Deprecated:
  (legacy only)

Definition at line 170 of file GasKinetics.h.

Referenced by GasKinetics::addChebyshevReaction(), GasKinetics::modifyChebyshevReaction(), and GasKinetics::update_rates_C().

## ◆ m_logStandConc

doublereal m_logStandConc
| protected

Definition at line 174 of file GasKinetics.h.

## ◆ m_rfn_low

vector_fp m_rfn_low
| protected

Deprecated:
  (legacy only)

Definition at line 175 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), and GasKinetics::processFalloffReactions().

## ◆ m_rfn_high

vector_fp m_rfn_high
| protected

Deprecated:
  (legacy only)

Definition at line 176 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), and GasKinetics::processFalloffReactions().

## ◆ m_pres

doublereal m_pres
| protected

Last pressure at which rates were evaluated.

Definition at line 178 of file GasKinetics.h.

## ◆ falloff_work

vector_fp falloff_work
| protected

Deprecated:
  (legacy only)

Definition at line 179 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), and GasKinetics::processFalloffReactions().

## ◆ concm_3b_values

vector_fp concm_3b_values
| protected

Deprecated:
  (legacy only)

Definition at line 180 of file GasKinetics.h.

Referenced by GasKinetics::addThreeBodyReaction(), GasKinetics::processThirdBodies(), and GasKinetics::update_rates_C().

## ◆ concm_falloff_values

vector_fp concm_falloff_values
| protected

Deprecated:
  (legacy only)

Definition at line 181 of file GasKinetics.h.

Referenced by GasKinetics::addFalloffReaction(), GasKinetics::processFalloffReactions(), and GasKinetics::update_rates_C().

## ◆ m_rbuf0

vector_fp m_rbuf0
| protected

Buffers for partial rop results with length nReactions()

Definition at line 186 of file GasKinetics.h.

Referenced by GasKinetics::fwdRatesOfProgress_ddX(), GasKinetics::getEquilibriumConstants(), GasKinetics::netRatesOfProgress_ddX(), GasKinetics::resizeReactions(), and GasKinetics::revRatesOfProgress_ddX().

## ◆ m_rbuf1

vector_fp m_rbuf1
| protected

Definition at line 187 of file GasKinetics.h.

## ◆ m_rbuf2

vector_fp m_rbuf2
| protected

Definition at line 188 of file GasKinetics.h.

## ◆ m_sbuf0

vector_fp m_sbuf0
| protected

Definition at line 189 of file GasKinetics.h.

## ◆ m_state

vector_fp m_state
| protected

Definition at line 190 of file GasKinetics.h.

## ◆ m_jac_skip_third_bodies

bool m_jac_skip_third_bodies
| protected

Derivative settings.

Definition at line 193 of file GasKinetics.h.

Referenced by GasKinetics::getDerivativeSettings(), GasKinetics::process_ddC(), GasKinetics::process_ddX(), and GasKinetics::setDerivativeSettings().

## ◆ m_jac_skip_falloff

bool m_jac_skip_falloff
| protected

Definition at line 194 of file GasKinetics.h.

## ◆ m_jac_rtol_delta

double m_jac_rtol_delta
| protected

Definition at line 195 of file GasKinetics.h.

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

- GasKinetics.h
- GasKinetics.cpp