spg.py 文件源码

def unique_reflections(self, hkl):
        """Returns a subset *hkl* containing only the symmetry-unique
        reflections.

        Example:

        >>> from ase.lattice.spacegroup import Spacegroup
        >>> sg = Spacegroup(225)  # fcc
        >>> sg.unique_reflections([[ 2,  0,  0], 
        ...                        [ 0, -2,  0], 
        ...                        [ 2,  2,  0], 
        ...                        [ 0, -2, -2]])
        array([[2, 0, 0],
               [2, 2, 0]])
        """
        hkl = np.array(hkl, dtype=int, ndmin=2)
        hklnorm = self.symmetry_normalised_reflections(hkl)
        perm = np.lexsort(hklnorm.T)
        iperm = perm.argsort()
        xmask = np.abs(np.diff(hklnorm[perm], axis=0)).any(axis=1)
        mask = np.concatenate(([True], xmask))
        imask = mask[iperm]
        return hkl[imask]