<div dir="ltr">Excellent, thank you so much!<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Em qui., 22 de dez. de 2022 às 11:56, Pavel Afonine <<a href="mailto:pafonine@lbl.gov">pafonine@lbl.gov</a>> escreveu:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>Hi Andre,</p>
<p>ok, done! Any next version after dev-4822 will have it. Just run
like</p>
<p>phenix.reciprocal_space_arrays data.mtz model.pdb</p>
<p>and output MTZ file will have CENTRIC_FLAGS array.</p>
<p><a href="https://phenix-online.org/download/nightly_builds.cgi?show_all=1" target="_blank">https://phenix-online.org/download/nightly_builds.cgi?show_all=1</a><br>
</p>
<p>Pavel<br>
</p>
<div>On 12/22/22 05:38, Andre LB Ambrosio
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Pavel, thank you for your kind reply.
<div>Yes, some of my students are familiar with using CCTBX and
will try now the access the centric_flags method.
<div>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.</div>
</div>
<div>With best regards,</div>
<div>Andre.</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">Em qua., 21 de dez. de 2022 às
20:03, Pavel Afonine <<a href="mailto:pafonine@lbl.gov" target="_blank">pafonine@lbl.gov</a>>
escreveu:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi
Andre,<br>
<br>
> Is there a way to label centric and acentric reflections
in the .mtz <br>
> file and output an additional column, let's say, with
values 0 <br>
> (acentric) and 1 (centric), similar to R_free flags?<br>
><br>
> Many thanks for your attention.<br>
<br>
I'm not aware of Phenix tool to do this. However, if you use
CCTBX then <br>
you can access these flags as as a method of miller array
class (called <br>
"centric_flags").<br>
<br>
I can help with the script if interested.<br>
<br>
Alternatively, I can extend this quite old command line
program: <br>
phenix.reciprocal_space_arrays -- it outputs lots of this kind
of <br>
technical arrays but just not the centric/acentric flag, but I
can add it.<br>
<br>
Pavel<br>
<br>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>Andre LB Ambrosio</div>
<div>Associate Professor, IFSC/USP - Brazil</div>
<div><a href="http://www.ifsc.usp.br/alba" target="_blank">www.ifsc.usp.br/alba</a><br>
</div>
</div>
</div>
</blockquote>
</div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div>Andre LB Ambrosio</div><div>Associate Professor, IFSC/USP - Brazil</div><div><a href="http://www.ifsc.usp.br/alba" target="_blank">www.ifsc.usp.br/alba</a><br></div></div></div>