[cctbxbb] Obtaining symmetry information
Petrus H Zwart
PHZwart at lbl.gov
Fri Dec 1 09:55:56 PST 2006
> Dear All,
> I am trying to reconstruct an entire unit cell from an
> cctbx.xray.structure object that contains the scatterers in the
> asymmetric unit. Ideally, I'd call a method that does the work for
> me, but at least I would like to obtain a list of the symmetry
> transformations that must be applied. That information must be
> somewhere in there... but where?
An cctbx.xray.structure object has a method called space_group() I believe.
Check out this example:
( $CCTBX_DIST/cctbx/examples/space_group_matrices.py )
to get an idea where things are.
You can also try other examples in that directory and of course
gives you some clue of what might be where.
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