arkane.StatMechJob

class arkane.StatMechJob(species, path)

A representation of a Arkane statistical mechanics job. This job is used to compute and save the statistical mechanics information for a single species or transition state.

create_hindered_rotor_figure(angle, v_list, cosine_rotor, fourier_rotor, rotor, rotor_index)

Plot the potential for the rotor, along with its cosine and Fourier series potential fits, and save it in the hindered_rotor_plots attribute.

execute(output_directory=None, plot=False, pdep=False)

Execute the statmech job, saving the results within the output_directory.

If plot is True, then plots of the hindered rotor fits will be saved.

load(pdep=False, plot=False)

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 conformers on the species object.

save_hindered_rotor_figures(directory)

Save hindered rotor plots as set of files of the form rotor_[species_label]_0.pdf in the specified directory

write_output(output_directory)

Save the results of the statmech job to the output.py file located in output_directory.