rmgpy.cantherm.
StatMechJob
(species, path)¶A representation of a CanTherm statistical mechanics job. This job is used to compute and save the statistical mechanics information for a single species or transition state.
execute
(outputFile=None, plot=False)¶Execute the statistical mechanics job, saving the results to the given outputFile on disk.
load
()¶Load the statistical mechanics parameters for each conformer from
the associated files on disk. Creates Conformer
objects for
each conformer and appends them to the list of confomers on the
species object.
plotHinderedRotor
(angle, Vlist, cosineRotor, fourierRotor, rotor, rotorIndex, directory)¶Plot the potential for the rotor, along with its cosine and Fourier
series potential fits. The plot is saved to a set of files of the form
hindered_rotor_1.pdf
.
save
(outputFile)¶Save the results of the statistical mechanics job to the file located at path on disk.