Re: [cctbxbb] unmerged data as mtz object

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 mailto:[email protected]> 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

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-- 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