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