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.

1 comment:

Graeme Winter said...

Some notes on this:

You need to put everything in the one directory - if you have edge scans and chooch installed then xia2 will have a good guess at the names of the wavelengths, provided you give it the atom. If you leave a sequence in there then that's good too.

Be sure that only data from ONE CRYSTAL is in the directory. More than one crystal's worth of data? Write an xinfo file...