A novel algorithm for calculation of Fourier and asymmetric units

A new method is presented for determining asymmetric and Fourier units based on plane groups for all space groups. These units are specifically designed to improve the calculation of fast Fourier transforms compared with the units derived from asymmetric units in the International Tables for Crystallography, Vol. A. The algorithm can be easily implemented into existing crystallographic programs using a short computer code.

Source: Acta Crystallographica Section A - September 25, 2023 Category: Chemistry Authors: Pavelcik, F. Tags: asymmetric unit determination Fourier units Fortran program fast Fourier transform calculations short communications Source Type: research