arkane.KineticsJob¶

class arkane.KineticsJob(reaction, Tmin=None, Tmax=None, Tlist=None, Tcount=0, sensitivity_conditions=None, three_params=True)

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

usedTST - a boolean representing if TST was used to calculate the kinetics

if kinetics is already given in the input, then it is False.

three_params - a boolean representing if the modified three-parameter Arrhenius equation is used to calculate

high pressure kinetic rate coefficients. If it is False, the classical two-parameter Arrhenius equation is used.

property Tlist

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

property Tmax

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

property Tmin

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

draw(output_directory, file_format='pdf')

Generate a PDF drawing of the reaction. This requires that Cairo and its Python wrapper be available; if not, the drawing is not generated.

You may also generate different formats of drawings, by changing format to one of the following: pdf, svg, png.

execute(output_directory=None, plot=True)

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

If plot is True, then plots of the raw and fitted values for the kinetics will be saved.

generate_kinetics()

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

plot(output_directory)

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_yaml(output_directory)

Save a YAML file for TSs if structures of the respective reactant/s and product/s are known

write_chemkin(output_directory)

Appends the kinetics rates to chem.inp in outut_directory

write_output(output_directory)

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