`pyqmmm.qm.pes_organizer`¶

This script will return the the charge and spin into a more readable format.

Module Contents¶

`get_iteration_pairs`()	Reads through the qmscript.out and counts iterations per scan step.
`get_scan_spins`(final_scan_position)	Extracts spin sections from mullpop for each scan and stores them as a dict.
`get_scan_charges`(final_scan_position)	Extracts charges from charge_mull.xls for each scan and stores them as a dict.
`pes_organizer`()

pyqmmm.qm.pes_organizer.get_iteration_pairs()[source]¶

Reads through the qmscript.out and counts iterations per scan step. Then returns then as a dictionary: {scan_number:iterations}.

Parameters:: pdb_name (str) – The name of the PDB that the user would like processed.
Returns:: iteraction_pairs – The scan step number as the key and iterations as the value.
Return type:: dictionary

pyqmmm.qm.pes_organizer.get_scan_spins(final_scan_position)[source]¶

Extracts spin sections from mullpop for each scan and stores them as a dict.

Parameters:: iter_pairs (dictionary) – The scan step number as the key and iterations as the value.
Returns:: spin_pairs – The scan step number as the key and the spin section as the key.
Return type:: dictionary

pyqmmm.qm.pes_organizer.get_scan_charges(final_scan_position)[source]¶

Extracts charges from charge_mull.xls for each scan and stores them as a dict.

Parameters:: iter_pairs (dictionary) – The scan step number as the key and iterations as the value.
Returns:: charge_pairs – The scan step number as the key and the charge section as the key.
Return type:: dictionary