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@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
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