Partial specialization of Kinetics for chemistry in a single bulk phase. More...

#include <BulkKinetics.h>

Inheritance diagram for BulkKinetics:

Collaboration diagram for BulkKinetics:

Public Member Functions
	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

virtual std::string	kineticsType () const
	Identifies the Kinetics manager type. 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) 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	getEquilibriumConstants (doublereal *kc)
	Return a vector of Equilibrium constants. 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	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...

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 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	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	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_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	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	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 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 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	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	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 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 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	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	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 >	netRatesOfProgress_ddX ()
	Calculate derivatives for net rates-of-progress with respect to species mole fractions at constant temperature, pressure and molar concentration. 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	getFwdRateConstants (double *kfwd)
	Return the forward rate constants. 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
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< 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

Partial specialization of Kinetics for chemistry in a single bulk phase.

Definition at line 23 of file BulkKinetics.h.

Constructor & Destructor Documentation

◆ BulkKinetics()

BulkKinetics ( ThermoPhase * thermo = 0 )

Definition at line 11 of file BulkKinetics.cpp.

Member Function Documentation

◆ resizeReactions()

void resizeReactions ( )

virtual

Finalize Kinetics object and associated objects.

Reimplemented from Kinetics.

Reimplemented in GasKinetics.

Definition at line 20 of file BulkKinetics.cpp.

Referenced by GasKinetics::resizeReactions().

◆ isReversible()

bool isReversible ( size_t i )

virtual

True if reaction i has been declared to be reversible.

If isReversible(i) is false, then the reverse rate of progress for reaction i is always zero.

Parameters

i	reaction index

Reimplemented from Kinetics.

Definition at line 33 of file BulkKinetics.cpp.

◆ getDeltaGibbs()

void getDeltaGibbs ( doublereal * deltaG )

virtual

Return the vector of values for the reaction Gibbs free energy change.

(virtual from Kinetics.h) These values depend upon the concentration of the solution.

units = J kmol-1

Parameters

deltaG Output vector of deltaG's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 37 of file BulkKinetics.cpp.

◆ getDeltaEnthalpy()

void getDeltaEnthalpy ( doublereal * deltaH )

virtual

Return the vector of values for the reactions change in enthalpy.

These values depend upon the concentration of the solution.

units = J kmol-1

Parameters

deltaH Output vector of deltaH's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 45 of file BulkKinetics.cpp.

◆ getDeltaEntropy()

void getDeltaEntropy ( doublereal * deltaS )

virtual

Return the vector of values for the reactions change in entropy.

These values depend upon the concentration of the solution.

units = J kmol-1 Kelvin-1

Parameters

deltaS Output vector of deltaS's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 53 of file BulkKinetics.cpp.

◆ getDeltaSSGibbs()

void getDeltaSSGibbs ( doublereal * deltaG )

virtual

Return the vector of values for the reaction standard state Gibbs free energy change.

These values don't depend upon the concentration of the solution.

units = J kmol-1

Parameters

deltaG Output vector of ss deltaG's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 61 of file BulkKinetics.cpp.

◆ getDeltaSSEnthalpy()

void getDeltaSSEnthalpy ( doublereal * deltaH )

virtual

Return the vector of values for the change in the standard state enthalpies of reaction.

These values don't depend upon the concentration of the solution.

units = J kmol-1

Parameters

deltaH Output vector of ss deltaH's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 72 of file BulkKinetics.cpp.

◆ getDeltaSSEntropy()

void getDeltaSSEntropy ( doublereal * deltaS )

virtual

Return the vector of values for the change in the standard state entropies for each reaction.

These values don't depend upon the concentration of the solution.

units = J kmol-1 Kelvin-1

Parameters

deltaS Output vector of ss deltaS's for reactions Length: nReactions().

Reimplemented from Kinetics.

Definition at line 83 of file BulkKinetics.cpp.

References Cantera::GasConstant.

◆ getRevRateConstants()

void getRevRateConstants	(	double *	krev,
		bool	doIrreversible = `false`
	)

virtual

Return the reverse 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. Note, this routine will return rate constants for irreversible reactions if the default for doIrreversible is overridden.

Parameters

krev	Output vector of reverse rate constants
doIrreversible	boolean indicating whether irreversible reactions should be included.

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 96 of file BulkKinetics.cpp.

◆ 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 Kinetics.

Reimplemented in GasKinetics.

Definition at line 115 of file BulkKinetics.cpp.

Referenced by GasKinetics::addReaction().

◆ 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 Kinetics.

Reimplemented in GasKinetics.

Definition at line 190 of file BulkKinetics.cpp.

Referenced by GasKinetics::modifyReaction().

◆ resizeSpecies()

void resizeSpecies ( )

virtual

Resize arrays with sizes that depend on the total number of species.

Automatically called before adding each Reaction and Phase.

Reimplemented from Kinetics.

Definition at line 219 of file BulkKinetics.cpp.

◆ setMultiplier()

void setMultiplier	(	size_t	i,
		double	f
	)

virtual

Set the multiplier for reaction i to f.

Parameters

i	index of the reaction
f	value of the multiplier.

Reimplemented from Kinetics.

Definition at line 230 of file BulkKinetics.cpp.

◆ invalidateCache()

void invalidateCache ( )

virtual

Reimplemented from Kinetics.

Definition at line 235 of file BulkKinetics.cpp.

◆ addThirdBody()

void addThirdBody ( shared_ptr< Reaction > r )

Definition at line 167 of file BulkKinetics.cpp.

◆ addElementaryReaction()

void addElementaryReaction ( ElementaryReaction2 & r )

protectedvirtual

Definition at line 185 of file BulkKinetics.cpp.

◆ modifyElementaryReaction()

void modifyElementaryReaction	(	size_t	i,
		ElementaryReaction2 &	rNew
	)

protectedvirtual

Definition at line 214 of file BulkKinetics.cpp.

Member Data Documentation

◆ m_bulk_rates

std::vector<unique_ptr<MultiRateBase> > m_bulk_rates

protected

Vector of rate handlers.

Definition at line 58 of file BulkKinetics.h.

Referenced by GasKinetics::process_ddC(), GasKinetics::process_ddP(), GasKinetics::process_ddT(), and GasKinetics::process_ddX().

◆ m_bulk_types

std::map<std::string, size_t> m_bulk_types

protected

Mapping of rate handlers.

Definition at line 59 of file BulkKinetics.h.

◆ m_rates

Rate1<Arrhenius2> m_rates

protected

Deprecated:: (legacy only)

Definition at line 61 of file BulkKinetics.h.

Referenced by GasKinetics::addThreeBodyReaction(), and GasKinetics::modifyThreeBodyReaction().

◆ m_revindex

std::vector<size_t> m_revindex

protected

Indices of reversible reactions.

Definition at line 62 of file BulkKinetics.h.

Referenced by GasKinetics::updateKc().

◆ m_irrev

std::vector<size_t> m_irrev

protected

Indices of irreversible reactions.

Definition at line 63 of file BulkKinetics.h.

Referenced by GasKinetics::updateKc().

◆ m_dn

vector_fp m_dn

protected

Difference between the global reactants order and the global products order.

Of type "double" to account for the fact that we can have real- valued stoichiometries.

Definition at line 68 of file BulkKinetics.h.

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

◆ m_multi_concm

ThirdBodyCalc3 m_multi_concm

protected

used with MultiRate evaluator

Definition at line 70 of file BulkKinetics.h.

Referenced by GasKinetics::process_ddC(), GasKinetics::process_ddX(), GasKinetics::processThirdBodies(), and GasKinetics::update_rates_C().

◆ m_concm

vector_fp m_concm

protected

Third body concentrations.

Definition at line 73 of file BulkKinetics.h.

Referenced by GasKinetics::getThirdBodyConcentrations(), GasKinetics::process_ddC(), GasKinetics::processThirdBodies(), GasKinetics::thirdBodyConcentrations(), and GasKinetics::update_rates_C().

◆ m_act_conc

vector_fp m_act_conc

protected

Activity concentrations, as calculated by ThermoPhase::getActivityConcentrations.

Definition at line 76 of file BulkKinetics.h.

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

◆ m_phys_conc

vector_fp m_phys_conc

protected

Physical concentrations, as calculated by ThermoPhase::getConcentrations.

Definition at line 79 of file BulkKinetics.h.

Referenced by GasKinetics::update_rates_C().

◆ m_grt

vector_fp m_grt

protected

Definition at line 81 of file BulkKinetics.h.

◆ m_ROP_ok

bool m_ROP_ok

protected

Definition at line 83 of file BulkKinetics.h.

◆ m_temp

doublereal m_temp

protected

Definition at line 84 of file BulkKinetics.h.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ BulkKinetics()

Member Function Documentation

◆ resizeReactions()

◆ isReversible()

◆ getDeltaGibbs()

◆ getDeltaEnthalpy()

◆ getDeltaEntropy()

◆ getDeltaSSGibbs()

◆ getDeltaSSEnthalpy()

◆ getDeltaSSEntropy()

◆ getRevRateConstants()

◆ addReaction()

◆ modifyReaction()

◆ resizeSpecies()

◆ setMultiplier()

◆ invalidateCache()

◆ addThirdBody()

◆ addElementaryReaction()

◆ modifyElementaryReaction()

Member Data Documentation

◆ m_bulk_rates

◆ m_bulk_types

◆ m_rates

◆ m_revindex

◆ m_irrev

◆ m_dn

◆ m_multi_concm

◆ m_concm

◆ m_act_conc

◆ m_phys_conc

◆ m_grt

◆ m_ROP_ok

◆ m_temp