schrodinger.application.matsci.nano.tools module¶
Tools for periodic systems (crystals, slabs) manipulation.
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.matsci.nano.tools.
origin_shift_maestro
(struct, atom_index, shift_to_origin=True)[source]¶ Shift origin of the structure to origin or center.
- Parameters
struct (schrodinger.structure.Structure) – Input structure
atom_index (int) – Atom index to shift to
shift_to_origin (bool) – If True, shift to origin, if False shift to middle of the cell ([0.5, 0.5, 0.5])