schrodinger.application.matsci.pbcutils module¶
Utility functions and classes for pbcs
Copyright Schrodinger, LLC. All rights reserved.
- schrodinger.application.matsci.pbcutils.get_disorder_groups(struct)[source]¶
Get atoms that have s_cif_disorder_group set and occupancies are not 0 or 1.
- Parameters
structure.Structure – Input structure
- Return type
dict or None
- Returns
Dict with keys disorder group labels, values list of atom indices or None if nothing is present in the structure
- schrodinger.application.matsci.pbcutils.remove_pbc_props(struct)[source]¶
Remove the pbc properties of the given structure.
- Parameters
struct (schrodinger.structure.Structure) – crystal structure from which all the pbc properties are to be removed