[cctbxbb] Handling unmerged reflections from MTZ

Graeme.Winter at Diamond.ac.uk Graeme.Winter at Diamond.ac.uk
Tue Apr 24 08:03:05 PDT 2012


Hi Folks,

I have been writing very bad Python code to handle unmerged MTZ files using CCTBX - in essence copying all of the measurements to lists for each Miller index. Inefficient. Has anyone looked a neater way of handling these files perhaps with doing the "hard work" from C++? Reading the file is very easy, but managing the data is harder.

Essentially I would like to be able to read in a scaled-summed-but-unmerged MTZ file (equivalent to unmerged scale pack no-merge-original-index) and get back all observations of a given HKL, which I can then subsequently analyse…

I could crack on and write something but it strikes me as a good idea to ask first.

Thanks,

Graeme
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