[phenixbb] Labeling centric and acentric reflections

[Andre LB Ambrosio]

Excellent, thank you so much!

Em qui., 22 de dez. de 2022 às 11:56, Pavel Afonine <pafonine at lbl.gov>
escreveu:

> 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
>
>

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