skued.patterson

skued.patterson(q, I, crystal, radii)

Computation of the patterson pair-distribution function from azimuthally-averaged diffraction pattern.

Parameters:

  • q (ndarray, shape (N,)) – Scattering vector associated with the diffracted intensity I [\(Å^{-1}\)].

  • I (ndarray, shape (N,)) – Diffracted intensity.

  • crystal (crystals.Crystal) – Crystal structure associated with this data. This information is used to normalize the pair-distribution function.

  • radii (ndarray, shape (M,)) – Array over which the pair-correlation function is calculated [\(Å^{-1}\)].

Returns:

patterson – Patterson pair-distribution function calculated over the array radii.

Return type:

ndarray, shape (M,)

References

Fultz, B, and James M Howe. Transmission Electron Microscopy and Diffractometry of Materials. 4th ed., Springer, 2013, Equation 10.153