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 (input) and (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.
Overview
ShelXle can display electron density maps like the macromolecular program
Coot
Coots are medium-sized water birds that are members of the rail family, Rallidae. They constitute the genus ''Fulica'', the name being the Latin term for "coot". Coots have predominantly black plumage, and—unlike many rails—they are usually ...
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
Free software or libre software is computer software distributed under terms that allow users to run the software for any purpose as well as to study, change, and distribute it and any adapted versions. Free software is a matter of liberty, no ...
, distributed under the GNU LGPL. It is available from the ShelXle website or from
SourceForge
SourceForge is a web service that offers software consumers a centralized online location to control and manage open-source software projects and research business software. It provides source code repository hosting, bug tracking, mirrorin ...
. Binaries are available for Windows, macOS and the Linux distributions
SuSE
SUSE ( , ) is a German-based multinational open-source software company that develops and sells Linux products to business customers. Founded in 1992, it was the first company to market Linux for enterprise. It is the developer of SUSE Linux Ent ...
,
Debian
Debian (), also known as Debian GNU/Linux, is a Linux distribution composed of free and open-source software, developed by the community-supported Debian Project, which was established by Ian Murdock on August 16, 1993. The first version of D ...
and
Ubuntu
Ubuntu ( ) is a Linux distribution based on Debian and composed mostly of free and open-source software. Ubuntu is officially released in three editions: ''Desktop'', ''Server'', and ''Core'' for Internet of things devices and robots. All the ...
.
The Windows binary is distributed with the
NSIS Installer.
Features
* Editor featuring
syntax highlighting and
code completion
Autocomplete, or word completion, is a feature in which an application predicts the rest of a word a user is typing. In Android and iOS smartphones, this is called predictive text. In graphical user interfaces, users can typically press the tab ...
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)
Qt (pronounced "cute") is cross-platform software for creating graphical user interfaces as well as cross-platform applications that run on various software and hardware platforms such as Linux, Windows, macOS, Android or embedded systems wit ...
. It is written entirely in
C++ and does not use any
scripting language
A scripting language or script language is a programming language that is used to manipulate, customize, and automate the facilities of an existing system. Scripting languages are usually interpreted at runtime rather than compiled.
A scripting ...
. 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.
External links
ShelXle web siteShelXle support forum at xrayforum.co.ukShelXle at Sourceforge
References
{{reflist
Crystallography software
Molecular modelling software
Free science software