Wednesday, 30 September 2009

xia2- The FreeR release

New release, pretty minor except the FreeR calculations are much improved:

Changes since

* Now able to specify number or fraction of reflections assigned to the free set, rather than the default 5 percent.
* Added trap for sdcorrection not being refined in XDS correct if multiplicity rather low. Unusual case.
* Assigning a freer_file by definition sets this as an indexing reference and also copies the spacegroup assignment. This is what you would expect!

Changes since

* User now able to assign cell constants: use with great care, as there is little in the way of nonsense trapping. This may however be used to handle cases where the solution you want is monoclinic with a pseudo-orthorhombic lattice, where the default indexing would select a different setting. This will not currently work with a Mosflm indexer. Usage is:

-cell a,b,c,alpha,beta,gamma

and the correct symmetry should also be assigned. Can also assign USER_CELL a b c alpha beta gamma in the xinfo file.

1 comment:

Graeme Winter said...

Correction: this does appear to work with the Mosflm indexer!