rmgpy.cantherm.ThermoJob

class rmgpy.cantherm.ThermoJob(species, thermoClass)

A representation of a CanTherm thermodynamics job. This job is used to compute and save the thermodynamics information for a single species.

execute(outputFile=None, plot=False)

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

generateThermo()

Generate the thermodynamic data for the species and fit it to the desired heat capacity model (as specified in the thermoClass attribute).

plot(outputDirectory)

Plot the heat capacity, enthapy, entropy, and Gibbs free energy of the fitted thermodynamics model, along with the same values from the statistical mechanics model that the thermodynamics model was fitted to. The plot is saved to the file thermo.pdf in the output directory. The plot is not generated if matplotlib is not installed.

save(outputFile)

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