allowed_hkls#

anri.crystal.allowed_hkls(hkls, sym_matrices, tol=1e-06)[source]#

Mark the reflections that are not systematically absent in a space group.

h is absent if some operation (R, t) has h R = h and h . t not an integer: then F(h) = exp(2 pi i h . t) F(h), so F(h) = 0. This covers lattice centring, screw axes and glide planes.

Parameters:

hkls (Array | ndarray | bool | number | bool | int | float | complex) – [N, 3] reflections
sym_matrices (Array | ndarray | bool | number | bool | int | float | complex) – [M, 4, 4] space-group operations (R, t) on fractional coordinates, e.g. anri.crystal.symmetry_matrices()
tol (float, default: 1e-06) – Tolerance for integers

Returns:

np.ndarray – [N] True where the reflection is allowed