[phenixbb] reflection file utility and use of modified phases in refinement

Nathaniel Echols NEchols at lbl.gov
Fri Aug 28 10:27:32 PDT 2009

On Aug 27, 2009, at 8:59 PM, Engin Ozkan wrote:
> I had some trouble with the reflection file utility today. I've been
> trying to import Rfree-flag column from one of the mtz's to my  
> combined
> mtz, and it never does. The R-free flag is always left out of the  
> output
> even when I have it selected. Have you guys seen this (I'm using 147)?

Yes, sorry, it's a bug - I also came across it yesterday trying to do  
the same thing.  Should be fixed in 1.4-151.

However, there are several features missing that are required to make  
handling of R-free flags robust: in particular, if the R-free set is  
missing reflections for which you have amplitudes, it will not fill  
these in.  Doing this requires refactoring some low-level code - also  
a high priority for next release, but somewhat complex (since it will  
also need to deal with flags assigned by thin resolution shells).

Nathaniel Echols
Lawrence Berkeley Lab
NEchols at lbl.gov

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