Réduction de moitié du volume mémoire et de la durée de calcul dans l'usage des algorithmes de transformation de Fourier rapide (FFT)

Alain Lifchitz (1)

1 LMCP - Laboratoire de minéralogie, cristallographie de Paris

After a brief review of the crystallographic Fourier transform problem, this paper compares three methods for its computer implementation with reference to core-storage capacity and computation time: the classic method, the simple Fast Fourier Transform algorithms and a new method. The first method needs, especially for a macromolecular three-dimensional structure, too many operations and therefore too long a computation time and poor accuracy. The remarkable FFT algorithm, on the other hand, leads to large savings in computation time with a better accuracy, but using no crystallographic symmetry wastes too much storage capacity. The third method, using FFT but taking into account Friedel's law by means of a simple in situ process, approximately halves the storage capacity as well as the computation time.

Mots clés: fast Fourier transform; algorithm; optimization

Domaines: Science des matériaux [cond-mat.mtrl-sci]; Algorithme et structure de données [cs.DS]; Recherche d'information [cs.IR]

Alain Lifchitz. Réduction de moitié du volume mémoire et de la durée de calcul dans l'usage des algorithmes de transformation de Fourier rapide (FFT). Acta Crystallographica Section A : Foundations and Advances [2014-..], 1974, 30, pp.86-92. ⟨10.1107/S0567739474000143⟩. ⟨hal-00015151⟩