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ShelXle : a Qt graphical user interface for SHELXL
Author(s) -
Hübschle Christian B.,
Sheldrick George M.,
Dittrich Birger
Publication year - 2011
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/s0021889811043202
Subject(s) - visualization , graphical user interface , computer science , syntax , interface (matter) , atom (system on chip) , computer graphics (images) , os x , user interface , programming language , software , crystallography , operating system , chemistry , data mining , artificial intelligence , bubble , maximum bubble pressure method
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 ( 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.