Tuesday, 30 March 2010

xia2 for small molecule data

Have wondered about extending xia2 to work with data from small molecule crystals - a few of the assumptions would need to change, not least in the indexing, scaling and description of the geometry. However, should be doable.

Interested? If so please drop me a line.

Resolution limit overhaul...

Not before time, have finally overhauled the resolution limit calculations. At the moment they rely on a separate piece of code to merge the reflections after scaling, and some curve fitting to decide some limits. The defaults are:

- I/sigma > 1
- Mn(I/sigma) > 2
- completeness anything
- Rmerge anything

And are accessed through the command line as -isigma -misigma -completeness [0,1] -rmerge. This will form the kernel of the next release N.B. to access the new resolution limit code, use pipelines -2dr -3dr in place of -2d -3d. Worth it.

Also includes: changes to workflow for these pipelines, use of Scala sd correction automation stuff, -interactive mode for autoindexing with Mosflm / Labelit to allow guidance of image selection.

Tuesday, 9 March 2010

xia2 moves to sourceforge.net

Now seems to be working right, and also appears to have managed to include the history. Access from the command-line via:

svn co https://xia2core.svn.sourceforge.net/svnroot/xia2core/trunk/xia2core xia2core
svn co https://xia2.svn.sourceforge.net/svnroot/xia2/trunk/xia2 xia2

which will give you access to the current state of the trunk - no guarantees! Can also download a tarball of the trunk in a similar way. I will now be using this as the primary repository - only reason to move may be if sourceforge.net proves unreliable - unlikely.

If you'd like to have write access, to contribute to the development, please shout!