reflections#

anri.crystal.reflections(lattice_parameters, space_group_number, wavelength, dsmax)[source]#

List every reflection of a crystal up to a d* (and that diffracts at this wavelength), without absences.

Systematic absences of the space group (lattice centring, screw axes, glide planes) are removed with anri.crystal.allowed_hkls(). Reflections with no intensity for other reasons (atoms on special positions) remain; structure_factors() finds those.

Parameters:

  • lattice_parameters (Array | ndarray | bool | number | bool | int | float | complex) – [6] a, b, c (angstrom), alpha, beta, gamma (degrees)

  • space_group_number (int) – 1 to 230

  • wavelength (float) – Angstrom

  • dsmax (float) – Largest d* = 1 / d (1 / angstrom); capped at 2 / wavelength (2theta = 180 degrees)

Returns:

dict – “hkl” [N, 3] int, “ds” [N] (1 / angstrom) and “tth” [N] (degrees), sorted by d* (then h, k, l)