Girish Mahajan (Editor)

ShelXle

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Developer(s)
  
Christian B. Hübschle

Written in
  
C++

Type
  
Molecular modelling

Initial release
  
2011

Operating system
  
Windows, Linux, OS X

ShelXle

Stable release
  
1.0.825 / January 28, 2017 (2017-01-28)

The program ShelXle is a graphical user interface for the structure refinement program SHELXL. ShelXle 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.

Contents

Overview

ShelXle can display electron density maps like the macro molecular program Coot (program) but is more intended for smaller molecules. A number of excellent graphical user interfaces (GUIs) exist for small molecule crystal structure refinement with SHELX (e.g. WINGX Olex2, XSEED, PLATON and SYSTEM-S, and the Bruker programs XP and XSHELL)

ShelXle is free software, distributed under the GNU LGPL. It is available from the ShelXle web site or from SourceForge http://sourceforge.net/projects/shelxle/ . Binaries are available for Windows, Mac OS X and the Linux distributions SuSE, Debian and Ubuntu. The Windows binary is distributed with the NSIS Installer.

Features

  • Editor featuring Syntax highlighting and Code completion for the SHELX instructions.
  • Clicking on an atom in the structure view sets the text cursor to the line that contains this atom.
  • Locating atoms in structure view from the editor.
  • Rename mode with support of residues and disordered parts and free variables.

    • Program architecture

    ShelXle uses the Qt (framework). It is written entirely in C++ and does not use any Scripting language. For the refinement it calls the external binary of SHELXL which might also be SHELXH, SHELXLMP from George M. Sheldrick or XL from Bruker.

    SHELX

    SHELX is developed by George M. Sheldrick since the late 1960s. Important releases are SHELX76 and SHELX97. It is still developed but releases are usually after ten years of testing. Academic users can download the SHELX programs freely after registration.

    References

    ShelXle Wikipedia
    (Text) CC BY-SA