[cctbxbb] Extracting data from MTZ

David Waterman dgwaterman at gmail.com
Tue Aug 14 04:16:31 PDT 2018


Thanks! common_sets is what I wanted of course. Then fc.amplitudes().data()
is comparable to fobs.data()

Cheers
-- David


On Tue, 14 Aug 2018 at 11:54, Graeme.Winter at Diamond.ac.uk <
Graeme.Winter at diamond.ac.uk> wrote:

> 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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> > cctbxbb at phenix-online.org
> > http://phenix-online.org/mailman/listinfo/cctbxbb
>
>
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