[cctbxbb] unmerged data as mtz object

[Aaron Brewster]

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> 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
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