Reference ABCMolecule ABCMolecule.edit_unitcell

ABCMolecule.edit_unitcell

edit_unitcell(new_unitcell, method='positional', inplace=False, debug_print=False)

Edit LatticeMatrix of current ABCMolecule object.

Parameters:

• new_unitcell (LatticeMatrix) –

  A LatticeMatrix object containing the new coordinates. Cartesian coordinates must not extend a, b, or c unitcell lengths.

• method (str, default: 'positional' ) –

  method to change unitcell. 'positional' will take a rectangular unitcell and change the positional coordinates.

• inplace (bool, default: False ) –

  If True, perform operation in-place.

Returns:

• ABCMolecule –

  ABCMolecule object with unitcell edited.