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SUPERFLIP – a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions
Author(s) -
Palatinus Lukáš,
Chapuis Gervais
Publication year - 2007
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/s0021889807029238
Subject(s) - charge (physics) , diffraction , source code , matching (statistics) , neutron diffraction , powder diffraction , histogram , algorithm , computer program , code (set theory) , computer science , crystal (programming language) , crystal structure , crystallography , computational physics , physics , optics , chemistry , image (mathematics) , mathematics , programming language , quantum mechanics , statistics , set (abstract data type) , artificial intelligence
SUPERFLIP is a computer program that can solve crystal structures from diffraction data using the recently developed charge‐flipping algorithm. It can solve periodic structures, incommensurately modulated structures and quasicrystals from X‐ray and neutron diffraction data. Structure solution from powder diffraction data is supported by combining the charge‐flipping algorithm with a histogram‐matching procedure. SUPERFLIP is written in Fortran90 and is distributed as a source code and as precompiled binaries. It has been successfully compiled and tested on a variety of operating systems.