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 0.3.1.5. 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.

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!