schrodinger.application.matsci.msutils module¶
Utility functions and classes for MatSci workflows.
Copyright Schrodinger, LLC. All rights reserved.
-
schrodinger.application.matsci.msutils.
remove_properties
(struct, props=None, matches=None, atom_props=None, atom_matches=None)¶ Remove all the matching structure and atom properties. No error is thrown if the given properties do not actually exist on the structure.
Parameters: - props (list) – A list of structure properties to delete
- matches (list) – Remove all structure properties whose name contains any of these strings
- atom_props (list) – A list of atom properties to delete
- atom_matches (list) – Remove all atom properties whose name contains any of these strings
-
schrodinger.application.matsci.msutils.
remove_atom_property
(struct, prop)¶ Delete atom property from all atoms in a structure (structure will be modified).
Parameters: - struct (
structure.Structure
) – Structure object to be modified - prop (str) – Atom property to be removed
- struct (
-
schrodinger.application.matsci.msutils.
roundup
(inp)¶ Round away from zero (to +/-infinity).
Parameters: inp (float or numpy.array) – value to be rounded Return type: float or numpy.array Returns: Rounded value
-
schrodinger.application.matsci.msutils.
getstr
(ret)¶ Convert binary string (or other data) to str.
Parameters: ret (binary_type or any other type convertable to str) – Value to be converted to str Return type: str Returns: Value converted to str
-
schrodinger.application.matsci.msutils.
sig_fig_round
(value, significant_figure=5)¶ Parameters: - value (float) – change the significant figures of this value
- significant_figure (int) – significant figure of the displayed value
Return type: str
Returns: str representation of a number with proper significant figures