@kspieks and I ran into a case where sum(opt_ts_mol.KeepIDs.values()) - len(unique_ids) gives a negative number, because sum(opt_ts_mol.KeepIDs.values()) gives 0 for the 0 index case. This value should be calculated as len(opt_ts_mol.KeepIDs.values()) - len(unique_ids). This number was also already calculated within the pruner and stored in the attribute n_pruned_confs, so I made the one line change.
@kspieks and I ran into a case where
sum(opt_ts_mol.KeepIDs.values()) - len(unique_ids)gives a negative number, becausesum(opt_ts_mol.KeepIDs.values())gives 0 for the 0 index case. This value should be calculated aslen(opt_ts_mol.KeepIDs.values()) - len(unique_ids). This number was also already calculated within the pruner and stored in the attributen_pruned_confs, so I made the one line change.