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A general Fourier program for X‐ray crystal‐structure analysis which utilizes the Cooley–Tukey algorithm
Author(s) -
Immirzi A.
Publication year - 1973
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889873008575
Subject(s) - fortran , fourier transform , algorithm , computer program , transformation (genetics) , ibm , computer science , fast fourier transform , space (punctuation) , tukey's range test , computational science , physics , optics , mathematics , programming language , chemistry , statistics , mathematical analysis , operating system , biochemistry , gene
A computer program utilizing the Cooley–Tukey algorithm for rapid Fourier transformation is described. It has the following main features: (1) Fortran language compatible with most present day computers (the program was tested on Univac 1106/8, IBM 360, CDC 6600) is used; (2) limited core‐storage is required (30,000–40,000 words); (3) except for the electron‐density output, no auxiliary storage is required; (4) all space groups can be treated without any modification in the program; in every case only the independent reflections must be supplied; (5) repetitive syntheses, such as are required in working with direct multi‐solution methods, can be carried out; (6) automatic search for the electron‐density peaks, calculation of the distances between them and direct drawing of the structure on the computer printout are provided.