[cctbxbb] unmerged data as mtz object

[David Waterman]

You might like to look at the MTZ export functionality in DIALS
https://github.com/dials/dials/blob/master/util/export_mtz.py

-- David


On Tue, 4 Aug 2020 at 18:45, Robert Oeffner <rdo20 at cam.ac.uk> wrote:

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