find_smallest_bounding_cube

ssapy.utils.find_smallest_bounding_cube(r: ndarray, pad: float = 0.0) → Tuple[ndarray, ndarray]

Find the smallest bounding cube for a set of 3D coordinates, with optional padding.

Parameters: r (np.ndarray): An array of shape (n, 3) containing the 3D coordinates. pad (float): Amount to increase the bounding cube in all dimensions.

Returns: tuple: A tuple containing the lower and upper bounds of the bounding cube.