[phenixbb] Labeling centric and acentric reflections

[Andre LB Ambrosio]

Dear Pavel, thank you for your kind reply.
Yes, some of my students are familiar with using CCTBX and will try now the
access the centric_flags method.
However, if you think that it could also be incorporated into
phenix.reciprocal_space_arrays, to be used in the upcoming downloaded
versions of Phenix, it would be greatly appreciated.
With best regards,
Andre.

Em qua., 21 de dez. de 2022 às 20:03, Pavel Afonine <pafonine at lbl.gov>
escreveu:

> Hi Andre,
>
> > Is there a way to label centric and acentric reflections in the .mtz
> > file and output an additional column, let's say, with values 0
> > (acentric) and 1 (centric), similar to R_free flags?
> >
> > Many thanks for your attention.
>
> I'm not aware of Phenix tool to do this. However, if you use CCTBX then
> you can access these flags as as a method of miller array class (called
> "centric_flags").
>
> I can help with the script if interested.
>
> Alternatively, I can extend this quite old command line program:
> phenix.reciprocal_space_arrays -- it outputs lots of this kind of
> technical arrays but just not the centric/acentric flag, but I can add it.
>
> Pavel
>
>

-- 
Andre LB Ambrosio
Associate Professor, IFSC/USP - Brazil
www.ifsc.usp.br/alba
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