[cctbxbb] Extracting data from MTZ

Graeme.Winter@Diamond.ac.uk Graeme.Winter at diamond.ac.uk
Tue Aug 14 03:54:00 PDT 2018


HI David

dials/command_line/rfactor.py contains some useful hints - you want to work with miller arrays and common sets

All the best Graeme



> On 14 Aug 2018, at 11:37, David Waterman <dgwaterman at gmail.com> wrote:
> 
> Hi all,
> 
> I have a script that extracts Fobs and Fcalc from an MTZ file produced by Refmac for some analysis. I was just doing this in a trivial way:
> 
>       fobs = m.extract_reals("F").data
>       fc = m.extract_reals("FC_ALL").data
> 
> and this worked fine, until I came across a file with missing observations, so that the lengths of fobs and fc do not match.
> 
> Can anybody advise a better way to do this please? I'm inexperienced with iotbx.mtz. I don't need anything other than the values of the structure factors, but I need each element of fobs and fc to contain the equivalent values.
> 
> Thanks
> 
> -- David
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