If you just want to obtain the xray.structure object in P1, you can use the command .expand_to_p1(): ---------------------------------------------------------- from cctbx.development import random_structure from cctbx import sgtbx from libtbx import easy_pickle import sys def tst(space_group_info, n_elements=10, d_min=1.5): # make a random structure structure = random_structure.xray_structure( space_group_info, elements=["Si"]*n_elements, volume_per_atom=1000, min_distance=3., general_positions_only=False) # show me! structure.show_summary().show_scatterers() # fill the whol unit cell and throw away the symmetry info new_structure = structure.expand_to_p1() # show me again! new_structure.show_summary().show_scatterers() def run(): tst(sgtbx.space_group_info(sys.argv[1])) if (__name__ == "__main__"): run() ---------------------------------------------------------- HTH Peter Petrus H Zwart wrote:

...

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: http://phenix-online.org/cctbx_sources/cctbx/cctbx/examples/space_group_matr...

( $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.

HTH

Peter

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