rmgpy.kinetics.KineticsData¶

class
rmgpy.kinetics.
KineticsData
(Tdata=None, kdata=None, Tmin=None, Tmax=None, Pmin=None, Pmax=None, comment='')¶ A kinetics model based on an array of rate coefficient data vs. temperature. The attributes are:
Attribute Description Tdata An array of temperatures at which rate coefficient values are known kdata An array of rate coefficient values Tmin The minimum temperature at which the model is valid, or zero if unknown or undefined Tmax The maximum temperature at which the model is valid, or zero if unknown or undefined Pmin The minimum pressure at which the model is valid, or zero if unknown or undefined Pmax The maximum pressure at which the model is valid, or zero if unknown or undefined comment Information about the model (e.g. its source) 
Pmax
¶ The maximum pressure at which the model is valid, or
None
if not defined.

Pmin
¶ The minimum pressure at which the model is valid, or
None
if not defined.

Tdata
¶ An array of temperatures at which rate coefficient values are known.

Tmax
¶ The maximum temperature at which the model is valid, or
None
if not defined.

Tmin
¶ The minimum temperature at which the model is valid, or
None
if not defined.

comment
¶ comment – str

discrepancy
(self, KineticsModel otherKinetics) → double¶ Returns some measure of the discrepancy based on two different reaction models.

getRateCoefficient
(self, double T, double P=0.0) → double¶ Return the rate coefficient in the appropriate combination of m^3, mol, and s at temperature T in K.

isIdenticalTo
(self, KineticsModel otherKinetics) → bool¶ Returns
True
if the kdata and Tdata match. ReturnsFalse
otherwise.

isPressureDependent
(self) → bool¶ Return
False
since, by default, all objects derived from KineticsModel represent pressureindependent kinetics.

isSimilarTo
(self, KineticsModel otherKinetics) → bool¶ Returns
True
if rates of reaction at temperatures 500,1000,1500,2000 K and 1 and 10 bar are within +/ .5 for log(k), in other words, within a factor of 3.

isTemperatureValid
(self, double T) → bool¶ Return
True
if the temperature T in K is within the valid temperature range of the kinetic data, orFalse
if not. If the minimum and maximum temperature are not defined,True
is returned.

kdata
¶ An array of rate coefficient values.

setCanteraKinetics
(self, ctReaction, speciesList)¶ Sets the kinetics for a cantera reaction object.

toHTML
(self)¶ Return an HTML rendering.
