ShelXle

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ShelXle

Screenshot
The main window of ShelXle with the structure of C 60 F 18
Basic data

developer Christian B. Huebschle
Publishing year 2011
Current  version 1.0.1113
(May 29, 2020)
operating system Windows , Linux , macOS
programming language C ++
category Structure solution GUI
License GNU Lesser General Public License
shelxle.org

ShelXle is a graphical user interface for the structure refinement program SHELX L. ShelXle combines an editor with syntanx highlighting for .ins (input) and .res files (output) belonging to SHELXL with an interactive graphic display for the visualization of three-dimensional structures including the corresponding electron density. (Fo) and electron density difference maps (Fo-Fc).

Overview

ShelXle can display electron density maps like the Coot program designed for macromolecules, but is intended for smaller molecules.

ShelXle is Free Software that is distributed under the GNU LGPL and can be obtained from the homepage or SourceForge . The associated binary files are available for Windows, macOS and the Linux distributions SuSE , Debian and Ubuntu , the Windows binaries are distributed with the NSIS installer .

Components

  • The editor with syntax highlighting and code completion for the SHELX commands.
  • Clicking on an atom in the tree view places the text cursor on the line containing this atom.
  • The atoms in the tree view can be found through the editor.
  • Rename mode supports backlogs, disordered parts, and free variables.

Program architecture

ShelXle uses the Qt library and is written entirely in C ++ , with no scripting languages ​​being used. To refine the structure, it uses the external binaries from SHELXL, which can also be SHELXH or SHELXLMP from George M. Sheldrick or XL from Bruker .

SHELX

SHELX has been developed by George M. Sheldrick since the late 1960s . Important publications are SHELX76 and SHELX97. The program is still being developed today, but new publications are usually only made after a test phase of 10 years. Academic users can use the SHELX programs free of charge after registering once.

Web links

Individual evidence

  1. ↑ ShelXle Download Page. Retrieved June 12, 2020 .
  2. ↑ Christian B. Hübschle, George M. Sheldrick, Birger Dittrich: ShelXle: a Qt graphical user interface for SHELXL . In: Journal of Applied Crystallography . tape 44 , no. 6 , December 1, 2011, ISSN  0021-8898 , p. 1281-1284 , doi : 10.1107 / S0021889811043202 , PMID 22477785 , PMC 3246833 (free full text) - ( iucr.org [accessed January 18, 2020]).
  3. ^ A b George M. Sheldrick: A short history of SHELX . In: Acta Crystallographica Section A Foundations of Crystallography . tape 64 , no. 1 , January 1, 2008, ISSN  0108-7673 , p. 112–122 , doi : 10.1107 / S0108767307043930 ( iucr.org [accessed January 18, 2020]).
  4. ↑ The SHELX homepage . Retrieved September 6, 2016.