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 usual ...

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 Bruker Corporation is an American manufacturer of scientific instruments for molecular and materials research, as well as for industrial and applied analysis. It is headquartered in Billerica, Massachusetts, and is the publicly traded parent comp ...

programs XP and XSHELL) ShelXle is

free software Free software, libre software, libreware sometimes known as freedom-respecting software is computer software distributed open-source license, under terms that allow users to run the software for any purpose as well as to study, change, distribut ...

, distributed under the GNU LGPL. It is available from the ShelXle website or from

SourceForge SourceForge is a web service founded by Geoffrey B. Jeffery, Tim Perdue, and Drew Streib in November 1999. SourceForge provides a centralized software discovery platform, including an online platform for managing and hosting open-source soft ...

. Binaries are available for Windows, macOS and the Linux distributions SuSE,

Debian Debian () is a free and open-source software, free and open source Linux distribution, developed by the Debian Project, which was established by Ian Murdock in August 1993. Debian is one of the oldest operating systems based on the Linux kerne ...

and

Ubuntu Ubuntu ( ) is a Linux distribution based on Debian and composed primarily of free and open-source software. Developed by the British company Canonical (company), Canonical and a community of contributors under a Meritocracy, meritocratic gover ...

. The Windows binary is distributed with the NSIS Installer.

Features

* Editor featuring

syntax highlighting Syntax highlighting is a feature of text editors that is used for programming language, programming, scripting language, scripting, or markup language, markup languages, such as HTML. The feature displays text, especially source code, in differe ...

and

code completion Code completion is an autocompletion feature in many integrated development environments (IDEs) that speeds up the process of coding applications by fixing common mistakes and suggesting lines of code. This usually happens through popups while typ ...

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 a cross-platform application development framework for creating graphical user interfaces as well as Cross-platform software, cross-platform applications that run on various software and hardware platforms such as L ...

. It is written entirely in C++ and does not use any

scripting language In computing, a script is a relatively short and simple set of instructions that typically automation, automate an otherwise manual process. The act of writing a script is called scripting. A scripting language or script language is a programming ...

. 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