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 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 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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-- 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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Rob, I'll also mention that phenix.reflection_file_converter (alias iotbx.reflection_file_converter) has a new option --write_unmerged. It won't write an mtz file, but I believe it will write any format that accepts unmerged data. -Dan On Tue, Aug 4, 2020 at 10:54 AM Robert Oeffner wrote:

Thank you David. That looks useful to me.

Rob On 04-08-2020 18:49, David Waterman wrote:

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 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 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

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-- Daniel W. Paley Project Scientist, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory