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- Title
ShelXle: a Qt graphical user interface for SHELXL.
- Authors
Hübschle, Christian B.; Sheldrick, George M.; Dittrich, Birger
- Abstract
ShelXle is a graphical user interface for SHELXL [Sheldrick, G. M. (2008). Acta Cryst. A 64, 112-122], currently the most widely used program for small-molecule structure refinement. It combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive graphical display for visualization of a three-dimensional structure including the electron density ( Fo) and difference density ( Fo- Fc) maps. Special features of ShelXle include intuitive atom (re-)naming, a strongly coupled editor, structure visualization in various mono and stereo modes, and a novel way of displaying disorder extending over special positions. ShelXle is completely compatible with all features of SHELXL and is written entirely in C++ using the Qt4 and FFTW libraries. It is available at no cost for Windows, Linux and Mac-OS X and as source code.
- Subjects
ATOMS; SOURCE code; GRAPHICAL user interfaces; ELECTRONS; USER interfaces
- Publication
Journal of Applied Crystallography, 2011, Vol 44, Issue 6, p1281
- ISSN
0021-8898
- Publication type
Article
- DOI
10.1107/S0021889811043202