schrodinger.application.matsci.msutils module¶

Utility functions and classes for MatSci workflows.

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

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