Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

Efficient structure-factor calculation for large molecules by the fast Fourier transform

Efficient structure-factor calculation for large molecules by the fast Fourier transform A method is presented for calculating structure factors by Fourier inversion of a model electron density map. The cost of this method and of the standard methods are analyzed as a function of number of atoms, resolution, and complexity of space group. The cost functions were scaled together by timing both methods on the same problem, with the same computer. The FFT method is 31/2 to 7 times less expensive than conventional methods for non-centrosymmetric space groups. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography International Union of Crystallography

Efficient structure-factor calculation for large molecules by the fast Fourier transform

Download PDF

Efficient structure-factor calculation for large molecules by the fast Fourier transform

Ten Eyck, L.F
Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography , Volume 33 (3): 486 – May 1, 1977

Abstract

A method is presented for calculating structure factors by Fourier inversion of a model electron density map. The cost of this method and of the standard methods are analyzed as a function of number of atoms, resolution, and complexity of space group. The cost functions were scaled together by timing both methods on the same problem, with the same computer. The FFT method is 31/2 to 7 times less expensive than conventional methods for non-centrosymmetric space groups.

Loading next page...
 
/lp/international-union-of-crystallography/efficient-structure-factor-calculation-for-large-molecules-by-the-fast-8e3qGmHozL

References (2)

Publisher
International Union of Crystallography
Copyright
Copyright (c) 1977 International Union of Crystallography
ISSN
0567-7394
DOI
10.1107/S0567739477001211
Publisher site
See Article on Publisher Site

Abstract

A method is presented for calculating structure factors by Fourier inversion of a model electron density map. The cost of this method and of the standard methods are analyzed as a function of number of atoms, resolution, and complexity of space group. The cost functions were scaled together by timing both methods on the same problem, with the same computer. The FFT method is 31/2 to 7 times less expensive than conventional methods for non-centrosymmetric space groups.

Journal

Acta Crystallographica Section A: Crystal Physics, Diffraction, Theoretical and General Crystallography – International Union of Crystallography

Published: May 1, 1977

There are no references for this article.