Small molecules

Had a request to get xia2 working with a small molecule (mP 6.18 22.39 11.65 90.00 99.10 90.00) which Labelit did not like as there were too few reflections to be useful. Have accordingly hacked together a putative small molecule mode - this will use quite a few images for autoindex with Mosflm, but is not yet clever enough for small molecule spacegroups (i.e. knows noting of inversions!)

Will be in 0.3.0.0

Parallel Mosflm's

So, this is on it's way, for those really big data sets you want to process in lots of chunks... it is now done "by magic" - or will be in the next release:

29681 gw56 R 92.1  0.5   1:16.95 ipmosflm-7.0.3
29683 gw56 R 92.1  0.5   1:18.64 ipmosflm-7.0.3
29684 gw56 R 90.3  0.5   1:18.66 ipmosflm-7.0.3
29685 gw56 R 90.3  0.5   1:20.13 ipmosflm-7.0.3
29687 gw56 R 88.5  0.5   1:18.30 ipmosflm-7.0.3
29680 gw56 R 84.9  0.5   1:21.23 ipmosflm-7.0.3
29686 gw56 R 84.9  0.5   1:18.59 ipmosflm-7.0.3
29682 gw56 R 83.0  0.5   1:17.74 ipmosflm-7.0.3

Just benchmarking now, but for big data sets with lots of images it's got to be a fair amount faster. Numbers will follow...

Twitter

Just for kicks, to keep up with these modern times, have started a twitter feed so people can see what's happening. Are your bugs being fixed? Best way to find out.

http://twitter.com/GraemeWinter

xia2 and CCP4 6.1 reprise

So, it is clear that the dependence on xia2 being told the version of CCP4 it is using is a pain, and is in no way future proof, so I have now fixed this. No more '7_Sigma' errors, then.

So you no longer need export XIA2_CCP4_61=1 or -ccp4_61...

Any other annoyances like this, please drop me a line!

Side effect of the XDS update

If:

- you are in the habit of running xia2 where your images are (i.e. xia2 -3d `pwd`)

- you are in the habit of running xia2 more than once

you may notice a couple of odd lines in the output about unmatched parenthesis. This is a side-effect of XDS now using .cbf files for intermediate data, which look a lot like data to xia2 but are not meaningful.

Other than complaining the data reduction goes fine. I will add a trap for this as soon as I figure a reliable way for spotting the difference.

Rebundled 0.2.7.2 with XDS changes in

Is available from the usual location, www.ccp4.ac.uk/xia, should contain all of the changes needed to get xia2 working again with the latest XDS.

XDS patch

Hi Folks,

As it seems that the XDS problem is becoming more of a ... problem, I have put together a file containing the changes from 0.2.7.2 to bring it up-to-date with respect to the XDS changes, but hopefully nothing else as there are a couple of developments in flight.

If you download

http://www.ccp4.ac.uk/xia/XDS-patch.tar.bz2

Then unpack it as follows:

tar xvfj XDS-patch.tar.bz2 -C $XIA2_ROOT

xia2 should be updated to work with the latest version! The next proper release will contain this, but I have a lot of other things to go in there too...