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On the automatic extension of incomplete models by iterative Fourier calculation
Author(s) -
Kinneging A. J.,
De Graaff R. A. G.
Publication year - 1984
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/s0021889884011705
Subject(s) - correctness , extension (predicate logic) , fourier transform , computer science , algorithm , factor (programming language) , fraction (chemistry) , fourier series , mathematics , programming language , mathematical analysis , chemistry , organic chemistry
A program is presented that solves crystal structures completely using advanced Fourier methods starting from a small known fraction (about 8%) of the structure. The program uses a statistical test based on the R 2 factor to check the correctness of the model obtained so far. The results obtained with four test structures are given.