make_hkls

Crystal.make_hkls(dsmax, wavelength, expand_to_p1=True, tol=0.001)

Generate integer ring HKLs, two-theta and d* values within a given max d* range and a supplied wavelength.

Parameters:

• dsmax (float) – Maximum d-star value considered.

• wavelength (float) – Beam wavelength in angstroms.

• expand_to_p1 (bool, default: True) – Generate all symmetry-equivalent hkls, optional

• tol (float, default: 0.001) – Tolerance in d-star to consider two hkls as belong to the same ring, optional

Return type:

None

Notes

We use Dans Diffraction to compute HKLs. In that package, all HKLs are considered “valid” - we only filter by the symmetry of the system after computing the expected intensities, then we discard peaks with very low predicted intensity.