Monday 27 April 2009

xia2 0.3.0.0 released

Hi Folks,

I have just put 0.3.0.0 on the server - this is the one which includes the following new features:

Changes since 0.2.7.2

- Fixed merging statistics bug - I/sigma output were very slightly different.
- Now extend FreeR column if copying from lower resolution input file.
- Detector limits now correctly specified around the detector centre for Mosflm, rather than the beam centre. Only useful if your beam centre is a fair way from the image centre...
- Parallelised integration with Mosflm - divides the sweeps into an appropriate number of chunks and then sorts together the resulting reflection files. -parallel N, remember.
- Added a putative 'small molecule' mode, which will autoindex with Mosflm from a modest number of images, for smaller molecules where Labelit is unhappy with the number of good Bragg reflections.

As the parallelisation was a major feature, have bumped the version to 0.3!

Thanks as always to everyone who provides feedback - many of the developments above result from bug reports and xia2 development would go nowhere without help from you the users!

All the best,

Graeme

No comments: