xdsme is a collection of python scripts made to simplify the processing of crystal diffraction images with the Wolfgang Kabsch's XDS Program (X-ray Detector Software, http://xds.mpimf-heidelberg.mpg.de/). Provided that the diffraction parameters are well recorded in the diffraction image headers, XDS data processing can be started with a simple command line like:

 $ xdsme pos1_1_???.img

Supported detector image format include: ADSC, Rayonix/MARCCD, MAR345, Rigakus/SATURN, Rigakus/RAXIS and minicbf format of Dectris/PILATUS. There is an experimental support for the MAR555 detectors (limited by lack of test images).

The main utilities are:

• xdsme (formerly XDS.py), xscale.py for the data processing and scaling.
• xdsconv.py a command line helper for file format conversion using xdsconv.
• XOalign.py for the goniometer setting calculation (can be set to work with different type of goniometer including Kappa, mini-Kappa, Euler...).
• xds2mos.py or xds2dnz.py ... (for convertion of orientation matrices)
• xio_info (get info from diffraction image headers, see also xio_info -xds)

Specific features:

• Possible processing of compressed images (gz or bz2) is supported by both xds and xdsme.
• If it is available, xdsme can use the pointless program (from Phil Evans) to help in selection the proper Pointgroup/Spacegroup (since version 0.4.9).
• All scripts are pure python code, so the only dependency are Python (or Jython) version >= 2.2 and xds.
• Export of XDS reflection files to various other format (shelx, ccp4, solve/resolve, cns...) together with bash command files.

INSTALLATION: It should work on any linux or mac-osx directly after unpacking and by adding the xdsme/bin/noarch directory location to your PATH variable (and of course, you should have installed the XDS package).

A typical session will look like that:

 $ xdsme  col1_1_*.img 
 $ xdsme  -a -3 -s P3121 -c  “59 59 123 90 90 120” col1_1_*.img 
 $ cd  xds_process_col1_1 
 
 $ xscale2.py  XDS_ASCII.HKL ../xds_process_lowres/XDS_ASCII.HKL 
 $ xdsconv.py  XSCALE.HKL  8  Se shelx 
 $ xdsconv.py  XSCALE.HKL  8  Se solve 
 $ xdsconv.py  XSCALE.HKL  8  Se ccp4 shelx/XDS_ASCII_F4.hkl 
 $ xdsconv.py  XSCALE.HKL  8  Se phaser ccp4/XDS_ASCII.mtz 
 $ xdsconv.py  XSCALE.HKL  cns 

For most scripts, there is an in-line help aviable with the argument -h (xdsme _-h_, xdsconv.py _-h_). I am happy to read any comments, suggestions or report of problems for installing or using these scripts. If you come across bugs, please raise it in the issue tracker and I will try to fix it.

The xdsme package include the pycgtypes module from the cgkit project for geometrical calculations.

These scripts have beam developed and are used regularly on the Synchrotron-SOLEIL Proxima1 beamline.