Tuesday, 24 February 2015

New wavelength_tolerance parameter

A common problem when processing multiple datasets with xia2 is when a small difference in the wavelength recorded in the image headers causes the sweeps to be grouped into more than one wavelength, when the desired outcome was for them to be processed as a single wavelength. Previously it was necessary to manually edit the .xinfo file to tell xia2 to process them as a single wavelength. Now we have added a new parameter wavelength_tolerance (default=0.0002 Å) which you can use to control whether or not different wavelengths get grouped together as a single wavelength.

Example usage:

xia2 -3dii wavelength_tolerance=0.001 /path/to/images/

Wednesday, 11 February 2015

xia2 CCTBX challenges? Try installing DIALS!

If you are having problems with xia2, particularly from subversion, you may find it useful to pull a DIALS build from e.g. http://dials.diamond.ac.uk/builds and install this so that xia2 picks up CCTBX from here. This will be up to date and should work, and also includes a collection of very useful tools. It will generally include support files for all of the most recent detector installations.

The DIALS project (see e.g. http://dials.diamond.ac.uk) is a collaborative project to develop a new integration package and is supported by xia2 via xia2 -dials: if you are feeling brave you can try using this for processing your data in place of e.g. XDS.

Any problems with xia2 please contact xia2.support@gmail.com. For issues with DIALS please contact dials-support@lists.sourceforge.net.