[cctbxbb] unmerged data as mtz object

[Robert Oeffner]

Thanks Aaron, I was aware of the  merge_equivalents function. My 
interest is just for doing some testing on my code which involves 
reading and writing unmerged data. I guess I could always use the 
iotbx.mtz functions and write individual mtz columns including separate 
HKL indices to a file.

Rob


On 04-08-2020 18:03, Aaron Brewster wrote:
> 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:
>
> mtzobj = millarr.merge_equivalents().as_mtz_dataset(column_root_label="I")
>
> I believe it does simple weighted averaging of the data using the sigmas.
>
> -Aaron
>
> On Tue, Aug 4, 2020 at 6:16 AM Robert Oeffner <rdo20 at cam.ac.uk 
> <mailto:rdo20 at cam.ac.uk>> wrote:
>
>     Hi,
>
>     Does anybody know how to convert a miller array of unmerged data
>     to an mtz object? For merged data I do something like this:
>
>     mtzobj = millarr.as_mtz_dataset(column_root_label="I")
>
>     But if millarr contains multiple observations with the same hkl
>     index. Then the above code fails with the exception
>
>     cctbx Error: Duplicate entries in miller_indices array.
>
>     Any suggestions?
>
>     Many thanks,
>
>     Rob
>
>
>
>     -- 
>     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
>     www.cimr.cam.ac.uk/investigators/read/index.html  <http://www.cimr.cam.ac.uk/investigators/read/index.html>
>     tel: +44(0)1223 763234
>
>
>     <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient>
>     	Virus-free. www.avg.com
>     <http://www.avg.com/email-signature?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=emailclient>
>
>
>     <#m_6611401379141108521_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>
>     _______________________________________________
>     cctbxbb mailing list
>     cctbxbb at phenix-online.org <mailto:cctbxbb at phenix-online.org>
>     http://phenix-online.org/mailman/listinfo/cctbxbb
>
>
> _______________________________________________
> cctbxbb mailing list
> cctbxbb at phenix-online.org
> http://phenix-online.org/mailman/listinfo/cctbxbb

-- 
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
www.cimr.cam.ac.uk/investigators/read/index.html
tel: +44(0)1223 763234



-- 
This email has been checked for viruses by AVG.
https://www.avg.com
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/cctbxbb/attachments/20200804/39559bcd/attachment.htm>