add#

Poscar.add(position: ndarray, element: str, direct: bool = True, selectiveFlags: ndarray | None = None)[source]#

Adds one atom to the class. Only one atom at the time

Parameters:

  • position (np.ndarray) – (3 or 1x3) the positions of new atom

  • element (str) – Name of the element of the new atom

  • direct (bool) – are the positions given direct (True) or Cartesian (False) coordinates? Default is True

  • selectiveFlags (np.ndarray(str)) – only of self.selective == True