xds

Summary

Source: http://xds.mpimf-heidelberg.mpg.de/

License: XDS is free of charge for non-commercial applications

Documentation: http://xds.mpimf-heidelberg.mpg.de/html_doc/XDS.html

Path: /opt/xray/xds and various other places

XDS is a program package written for the "reduction" of 2-dimensional data images ("frames") obtained from crystals irradiated with monochromatic X-rays.

Using XDS

there are a number of XDS version available on maxwell. All versions are also available on commercial nodes:

Commercial edition

the commercial versions have been licensed and allow academic as well as commercial use.

@max-wgse001:~$ module load xray
@max-wgse001:~$ which xds
/opt/xray/xds/xds
@max-wgse001:~$ xds

 ***** XDS ***** (VERSION Jan 10, 2022  BUILT=20220820)  18-Oct-2024
Copy licensed until (unlimited)

Note: these versions do NOT have an expiry date!

Versions for academic use only

these version can only be used for purely academic research.

@max-wgse001:~$ module load maxwell xds/20250430
@max-wgse001:~$ which xds
/software/xds/20250430/xds
@max-wgse001:~$ xds

***** XDS ***** (VERSION Jan 19, 2025  BUILT=20250430)   8-May-2025
 Author: Wolfgang Kabsch
 Copy licensed until 31-Mar-2026 to

Note: these versions HAVE an expiry date!

Different academic commercial versions are also installed in /software/xds (can be identified with the 'c' for 'commercial' in the module name. Use

module load maxwell
module avail xds

to get a list of available versions.

Current setup

module load xray                 --> 2023 commercial version (without expiry)
module load maxwell xds          --> 2023 commercial version (without expiry)
module load maxwell xds/2025c    --> 2025 commercial version (without expiry)
module load maxwell xds/2023c    --> 2023 commercial version (without expiry)
module load maxwell xds/20250430 --> new academic version with expiry Mar 31 2026

Once properly tested, the commercial version from 2025 will become the default!

Helper Utilities

XDS is a pure command line application. It's however supplemented by a number of utilities including GUI applications, all of them also initialized with the xray or ccp4 modules:

• xdsapp - an XDS GUI developed at HZB. See also xdsapp
• xdsGUI - a GUI (graphical user interface) for XDS that is supposed to help both novice and experienced users
• xdsstat - p itself), available from within xdsGUI

@max-wgse001:~$ module avail
@max-wgse001:~$ module load xray              # sets the environment for xds and the helper application

@max-wgse001:~$ which xdsgui                  # start is as xdsGUI from the command-line or with the full PATH
/opt/xray/xds/xdsgui

@max-wgse001:~$ which xdsstat                 # start is as xdsstat from the command-line or with the full PATH. It's also used inside xdsAPP and xdsGUI
/opt/xray/bin/xdsstat