_______________________________________________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
-- David
On Tue, 4 Aug 2020 at 18:45, Robert Oeffner <rdo20@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@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
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