pyqmmm.qm.reaction_coordinate_collector

Extract RC against energy and generate CSV.

Functions

get_distance(atoms, xyz_file)	Calculates the reaction coordinate at each step of the scan in the xyz file.
get_opt_energies(xyz_file)	Loop through the xyz file and collect optimized energies.
get_reaction_csv(xaxis_list, yaxis_list, ...)	Combine reaction coordinate and energy list and write them to a .csv file.
reaction_coordinate_collector()	Extract RC against energy and generate CSV.
request_rc(rc_request)	Get the user's reaction coordinate definition.