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Hi Andre,<br>
<br>
no problems, please send me sample files that I can use as an
example, and I will send you back a working script that does what
you want. Please allow me 0-3 days to do this, depending when I get
the files.<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 7/1/19 12:43, Andre LB Ambrosio
wrote:<br>
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cite="mid:CAMMgt=cXh5qXcVWkmW-gKU4ehH=phjkxnmObYBifNqHW__--bg@mail.gmail.com">
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<div dir="ltr">Dear Pavel, thank you very much for this.
<div>Yes, that is indeed the case; mostly for educational
purposes, myself along with some undergraduate students are
trying to perform a couple of non-usual streamlined analyses
on .mtz files, such as calculating Unitary SF or validating
r_values upon symmetry expansion.</div>
<div>However, I have zero programming skills in python or any
other languages, hence this request.</div>
<div>Therefore, it would be extremely helpful and appreciated if
you could write such a code for us. There is no need for the
code to write any output file, just calculate r_work and
r_free from Fobs and Fcalc from an input .mtz.<br>
<div>We thank you again for your attention and time.</div>
<div>Best wishes,</div>
<div>Andre.</div>
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<br>
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<div dir="ltr" class="gmail_attr">Em seg, 1 de jul de 2019 às
15:15, Pavel Afonine <<a href="mailto:pafonine@lbl.gov"
moz-do-not-send="true">pafonine@lbl.gov</a>> escreveu:<br>
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<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>
> Can Phenix calculate r_work and r_free from a .mtz file
containing FP <br>
> and FC_ALL (from PDB_REDO), without inputing the matching
.pdb file?<br>
<br>
if it is still actual... No, there is no user-available tool
to do this <br>
in Phenix, AFAIK. Simply because it isn't clear what it is
useful for <br>
unless you are doing some custom experimenting (and if that's
the case <br>
you probably can do it yourself anyway!).<br>
I can write a few lines of cctbx based script to do this.
Literally, <br>
this is under 10 lines of trivial python code. Let me know!<br>
<br>
Pavel<br>
<br>
<br>
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-- <br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">Andre LB Ambrosio<br>
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