check_in_box

biotite.structure.check_in_box(array: AtomArray[N]) → ndarray[tuple[K], dtype[integer]]

Check if a structure contains atoms whose position is outside the box.

Coordinates are outside the box, when they cannot be represented by a linear combination of the box vectors with scalar factors \(0 \le a_i \le 1\).

Parameters:

arrayAtomArray

The array to be checked.

Returns:

outsidendarray, dtype=int

Contains the indices of atoms outside the atom array’s box.