rmgpy.cantherm.KineticsJob

class rmgpy.cantherm.KineticsJob(reaction, Tmin=None, Tmax=None, Tlist=None, Tcount=0)

A representation of a CanTherm kinetics job. This job is used to compute and save the high-pressure-limit kinetics information for a single reaction.

Tlist

The temperatures at which the k(T) values are computed.

Tmax

The maximum temperature at which the computed k(T) values are valid, or None if not defined.

Tmin

The minimum temperature at which the computed k(T) values are valid, or None if not defined.

execute(outputFile=None, plot=False)

Execute the kinetics job, saving the results to the given outputFile on disk.

generateKinetics(Tlist=None)

Generate the kinetics data for the reaction and fit it to a modified Arrhenius model.

plot(outputDirectory)

Plot both the raw kinetics data and the Arrhenius fit versus temperature. The plot is saved to the file kinetics.pdf in the output directory. The plot is not generated if matplotlib is not installed.

save(outputFile)

Save the results of the kinetics job to the file located at path on disk.