[phenixbb] does phenix.refine ignore F-obs, SIGF-obs?

Phil Jeffrey pjeffrey at princeton.edu
Thu Mar 11 09:45:30 PST 2010


Scott,

Try adding:
refinement.input.xray_data.labels="F-obs,SIGF-obs"
to the command line.

Other alternatives would be to edit the .def file, or create a stripped 
down version of that using:
phenix.refine mymodel-refine_002.def --diff-params > mystart.def
and edit as necessary.

Phil Jeffrey
Princeton


Scott Classen wrote:
> Hi All,
> 
> I have an mtz file that has:
> 
> I-obs
> SIGI-obs
> F-obs
> SIGF-obs
> 
> I want phenix.refine to use F-obs and SIGF-obs, but even though I provide :
> labels = "F-obs,SIGF-obs"
> 
> I think phenix.refine is seeing the I-obs,SIGI-obs and recalculating the structure factors from those values instead of using the Fs that I provide in the mtz.
> 
> Is this the case?
> Other than stripping the I-obs,SIGI-obs from the input mtz, is there a way to force phenix to use my structure factors?
> 
> Thanks,
> Scott
> 
> 
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> Scott Classen, Ph.D.
> SIBYLS Beamline 12.3.1
> http://bl1231.als.lbl.gov
> Advanced Light Source
> Lawrence Berkeley National Laboratory
> 1 Cyclotron Rd
> MS6R2100
> Berkeley, CA 94720
> C) 510.206.4418
> O) 510.495.2697
> Beamline) 510.495.2134
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> 
> 
> 
> 
> _______________________________________________
> phenixbb mailing list
> phenixbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/phenixbb




More information about the phenixbb mailing list