On Sat, Jan 12, 2013 at 12:05 AM, Felix Frolow
Is it possible to use anomalous automatism also under GUI?
Yes, in the current nightly build, do the following: 1. From the phenix.refine GUI, open Settings->Advanced->Group anomalous refinement 2. Change the "User level" menu to "Developer" 3. Activate the checkbox labeled "Find automatically" There's probably no reason why it needs to be this hidden - it seems very safe so far, but until we've had more chances to test it we prefer to minimize the number of features that can potentially break.
Will be the event of refinement of anomalous dispersion parameters f' and f" recorded in PDB file?
I am not sure whether phenix.refine includes anything in the headers - it appears not. Unfortunately there is no way to incorporate these into the coordinate records themselves either. However, once we have full support for mmCIF (Richard Gildea is working on this, and it is very close), that will indeed support both writing out and reading in the refined anomalous scattering. Will discuss this with Richard and Pavel. -Nat