<div dir="ltr">Hi Rob, I don't know how to create an unmerged mtz file, but if you want to merge the data you can use the cctbx miller array function merge_equivalents:<div><br></div><div><span style="font-family:"Courier New",Courier,monospace">mtzobj = millarr.merge_equivalents().as_mtz_dataset(column_</span><span style="font-family:"Courier New",Courier,monospace">root_label="I")</span><br><div><br></div><div>I believe it does simple weighted averaging of the data using the sigmas.</div></div><div><br></div><div>-Aaron</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 4, 2020 at 6:16 AM Robert Oeffner <<a href="mailto:rdo20@cam.ac.uk">rdo20@cam.ac.uk</a>> wrote:<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,</p>
<p>Does anybody know how to convert a miller array of unmerged data
to an mtz object? For merged data I do something like this:</p>
<p><font face="Courier New, Courier, monospace">mtzobj =
millarr.as_mtz_dataset(column_root_label="I")</font></p>
<p>But if millarr contains multiple observations with the same hkl
index. Then the above code fails with the exception<br>
</p>
<p><font face="Courier New, Courier, monospace">cctbx Error:
Duplicate entries in miller_indices array.</font></p>
<p>Any suggestions?</p>
<p>Many thanks,</p>
<p>Rob<br>
</p>
<p><br>
</p>
<p><br>
</p>
<pre cols="72">--
Robert Oeffner, Ph.D.
Research Associate, The Read Group
Department of Haematology,
Cambridge Institute for Medical Research
University of Cambridge
Cambridge Biomedical Campus
The Keith Peters Building
Hills Road
Cambridge CB2 0XY
<a href="http://www.cimr.cam.ac.uk/investigators/read/index.html" target="_blank">www.cimr.cam.ac.uk/investigators/read/index.html</a>
tel: +44(0)1223 763234</pre>
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