Friday, 28 June 2013

Changes in XDS indexing...

Historically the XDS indexing used rather arbitrary criteria for the selection of the "best" solution - I was however prompted today to look at making this a little more robust, and leaning on the tools available in cctbx. Now the indexing is done in P1 as always and the P1 cell passed to iotbx.lattice_symmetry (see for more details) and only the solutions proposed from this analysis are considered from indexing.

Currently the behaviour is as before if you specify the symmetry on the command line. If however you do not it is less likely to try and process the data with too high a symmetry and generally make a mess of things. I will welcome any feedback on how effective this is.

Clearing clutter...

I have been clearing a lot of clutter from the xia2 repository over the last few days with the idea of simplifying future xia2 maintenance. Obviously I am endeavoring to not break anything however please svn update with care, if that is your usual way of getting xia2 code.

Tuesday, 25 June 2013

Nightly "build"

I have set up a nightly checkout and tar up system to push builds to

If you would like an updated version - which may be broken - from last night do feel free to test these out. Installation should work essentially as usual.

Monday, 24 June 2013

Status of xia2 with freshly installed and updated: XDS, CCP4, Phenix

Since there have been some issues with updating CCP4, XDS and so on reported I am just testing the current svn version with all of the newest packages: on Linux everything seems fine, testing OS X now. Everything worked fine there as well - if you get any issues with what look like pointless errors reading XDS files, please try updating CCP4 / XDS.

Thursday, 20 June 2013

xia2 with new new XDS broken again (sorry)

Newest new version of XDS (which still claims to be the 30th March 2013 version) has once again broken xia2, due to unexpected changes to file formats (nothing to do with XDSCONV which xia2 does not use)

Update: looks like a one-liner to fix; just committed fix in revision 4329.