<i>ShelXle</i>: a Qt graphical user interface for<i>SHELXL</i>
2011/11/11 by Christian B. Hübschle, George M. Sheldrick, Birger Dittrich · 59 citations
Physics and Astronomy · Materials Science · Engineering · #Advanced Chemical Physics Studies #Enzyme Structure and Function #Surface Chemistry and Catalysis
paper · pdf · doi:10.1107/s0021889811043202
Abstract
ShelXle is a graphical user interface for SHELXL [Sheldrick, G. M. (2008). Acta Cryst. A64, 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 (F(o)) and difference density (F(o)-F(c)) 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.
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