Acta Crystallographica Section A

Foundations of Crystallography

Volume 59, Part 2 (March 2003)

research papers

Acta Cryst. (2003). A59, 183-192 [ doi:10.1107/S010876730300237X ]

The crystallographic fast Fourier transform. III. Centred lattices

M. Rowicka, A. Kudlicki and Z. Otwinowski

Abstract: Algorithms for evaluation of the crystallographic FFT for centred lattices are presented. These algorithms can be applied to 80 space groups containing centring operators. For 44 of them, combining these algorithms with those described by Rowicka, Kudlicki & Otwinowski [Acta Cryst A59, 172-182] yields the maximal symmetry reduction. For other groups, new algorithms, to be presented in our forthcoming paper [Rowicka, Kudlicki & Otwinowski (2003), in preparation], are needed. The requirements on the grid size and how they interact with the choice of algorithms are also discussed in detail.

Keywords: fast Fourier transform; algorithm; centred lattices.