Tools for periodic systems (crystals, slabs) manipulation.

Copyright Schrodinger, LLC. All rights reserved., atom_index, shift_to_origin=True)

Shift origin of the structure to origin or center.

  • 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])