ShelXle: A Qt graphical user interface for SHELXL

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. © 2011 International Union of Crystallography Printed in Singapore-all rights reserved.