[phenixbb] Labeling centric and acentric reflections
Pavel Afonine
pafonine at lbl.gov
Thu Dec 22 06:56:18 PST 2022
Hi Andre,
ok, done! Any next version after dev-4822 will have it. Just run like
phenix.reciprocal_space_arrays data.mtz model.pdb
and output MTZ file will have CENTRIC_FLAGS array.
https://phenix-online.org/download/nightly_builds.cgi?show_all=1
Pavel
On 12/22/22 05:38, Andre LB Ambrosio wrote:
> 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 <http://www.ifsc.usp.br/alba>
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