Wednesday, 21 April 2010

xia2 released

Much delayed release, now seems to be working well. Also includes support for recent XDS &c.

Sorry for the delay, thankyou for your patience.

Changes since
  • Fixed bug where the resolution limit was not reset in an indexer solution elimination.
  • Added support for XDS from Dec 09.
  • Fixed some of the issues found in the resolution limit determination when processing low resolution data.
  • Fixed use of I/sigma limit assignment.
  • Added command-line control of individual indexer, integrater, scaler.
  • Repaired regular expression for image matching, to cope with images where there is e.g. 3.5 in the template. This was previously misinterpreted as an image name of the form setup.NNNN.
  • Implemented new resolution limit pipelines, based on new merging code to give more robust control: -2dr and -3dr (recommended.) Fine control over the choices can be made using the -isigma, -misigma, -completeness and -rmerge command line options.
  • Added interactive indexing mechanism, where user can assign images to use for autoindexing, e.g.:
    Existing images for indexing: 1, 90, 180
    >1, 60, 120, 180
    New images for indexing: 1, 60, 120, 180
    Assign -interactive on the command line (Mosflm and Labelit indexers)

Wednesday, 7 April 2010

Multi crystal data analysis... started!

Ok, so have finally made a start on the multi-crystal analysis (the resolution limits stuff will be released soon, after some more testing) and crikey it's gonna be fun. Should get the ol' grey cells working though.

Initial plans are to build this through the xinfo hierarchy - deifining multiple crystals within the same project - but if you have a better idea for the interface please shout!