Monday, 22 June 2009

-3d / -3dii + RAXIS bug

Thanks to a bug report a corner case has been identified, between the use of the 3d or 3dii pipeline and RAXIS (general Rigaku?) detectors. in XDSIndexer and XDSIndexerII I compute the low resolution limit from the spot list. For Rigaku detectors however distance is defined to be negative, which causes problems. Adding this small fix:

if distance < 0.0:
distance *= -1


distance = values[14]

Will however fix the problem (I think!)

Wednesday, 3 June 2009

Buried in coding

Hi Folks,

The release of the first CCTBX-powered version of xia2 is kind-of on hold right now, first because I want to pick Ralf's brains about bundling CCTBX with xia2 when he is over here, and also because I'm trying to do some real catch-up on the coding of new features / enhancements / bug fixes which have been waiting forever to actually go in. Right now I have added the optimization of corrections to apply to the data in scaling, and now I'm working on the inclusion of chef for the analysis of radiation damage. Then a lot of testing / debugging and documentation will follow, hopefully resulting in the release of the new version.

For the first time I will lean towards a "test release" mentality, where new features need to explicitly switched on through a command-line flag. This is to make sure that the results are sensible (indeed, better) before making them the default...

So, watch this space...