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

Authors :
Alain Lifchitz
Laboratoire de minéralogie, cristallographie de Paris (LMCP)
Université Pierre et Marie Curie - Paris 6 (UPMC)-IPG PARIS-Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)
Université Pierre et Marie Curie - Paris 6 (UPMC)-Université Paris Diderot - Paris 7 (UPD7)-Institut de Physique du Globe de Paris (IPG Paris)-Centre National de la Recherche Scientifique (CNRS)
Source :
Acta Crystallographica Section A Foundations and Advances, Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography, 1974, 30, pp.86-92. ⟨10.1107/S0567739474000143⟩, Acta Crystallographica Section A : Foundations and Advances [2014-...], Acta Crystallographica Section A : Foundations and Advances [2014-..], 1974, 30, pp.86-92. ⟨10.1107/S0567739474000143⟩
Publication Year :
1974
Publisher :
HAL CCSD, 1974.

Abstract

Copyright © International Union of Crystallography; 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.

Details

Language :
French
ISSN :
20532733
Database :
OpenAIRE
Journal :
Acta Crystallographica Section A Foundations and Advances, Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography, 1974, 30, pp.86-92. ⟨10.1107/S0567739474000143⟩, Acta Crystallographica Section A : Foundations and Advances [2014-...], Acta Crystallographica Section A : Foundations and Advances [2014-..], 1974, 30, pp.86-92. ⟨10.1107/S0567739474000143⟩
Accession number :
edsair.doi.dedup.....2b467dd47f9553848d86be85898bf6a5