Reference XYZMolecule XYZMolecule.manipulate

XYZMolecule.manipulate

manipulate(index, func, inplace=False, *args, **kwargs)

Rotate or move only INDEXED atoms in XYZMolecule.

Parameters:

• index (MolIndex) –

  MolIndex can be a list of strings or integers or a single string or int that is either an atom number, species+species number (Molden style), or species.

• func ("{'move' or 'rotate'}") –

  XYZMolecule method you want to execute on the indexed atoms.

• inplace (bool, default: False ) –

  If True, perform operation in-place.

• *args –

  Arguments of the chosen function 'move' or 'rotate'.

Returns:

• XYZMolecule –

  XYZMolecule with all atoms moved or rotated.