Friday, 26 October 2007

Slightly delayed release

During testing of the next forthcoming release I have found a few cases where XIA2 works rather badly for nasty cases - e.g. gets stuck in a loop. The release will come once I have fixed these, hopefully next week...

Tuesday, 16 October 2007

User interface

*finally* I have gotten around (with a great deal of help from Pete briggs) to putting together a CCP4i interface to xia2. This means no more messing around on the command line - you can just type everything into the GUI.

This will be included in CCP4 6.1 but may also be available before then...

Monday, 15 October 2007

xia2 for the *truly* lazy / busy

So, quite a few users have complained about the pain and suffering required to write the input file. Well, I have done away with it now then. You can still keep it - and I would advise this - but if you don't want to bother then you can try:

xia2 /path/to/images

and it will do it's best. If you are feeling slightly charitable you can give some clues:

xia2 -project SG901 -crystal X66252 -atom Se /path/to/images

If you have MAD data, it will pick this up. If you have multiple passes, it will pick this up. If you have SAD data you *have* to give it an atom else I don't know. You are allowed to lie.

If xia2 screws up just edit automatic.xinfo and you should be fine.

Usual commandline options like -debug -2d -3d -parallel etc still work.

Wednesday, 3 October 2007

XDS versions

The latest version of XDS (well, XSCALE really) seems to demand a slightlyt different format of XSCALE.INP file - I am working on this and will publish a patch here (and on the mailing list) as soon as I have one...