[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?
> Konrad.

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
libtbx.help cctbx.sgtbx.space_group

gives you some clue of what might be where.



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