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 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

Excellent, thank you so much! Em qui., 22 de dez. de 2022 às 11:56, Pavel Afonine 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 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