[phenixbb] Labeling centric and acentric reflections

[Pavel Afonine]

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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