Hi Graeme, try this:

from cctbx.sgtbx.lattice_symmetry import metric_subgroups
from cctbx import crystal
input_symmetry = crystal.symmetry(
  unit_cell=(20, 30, 40, 90, 90, 90),
  space_group_symbol="P222")
groups = metric_subgroups(input_symmetry=input_symmetry, max_delta=1.4)
groups.show()
for item in groups.result_groups:
  print item['cb_op_inp_best'].as_hkl()

See also the implemenation of the .show() method in cctbx/sgtbx/lattice_symmetry.py.

Ralf


On Mon, Sep 19, 2011 at 8:13 AM, <Graeme.Winter@diamond.ac.uk> wrote:

Hi Folks,

 

I have a very simple question which I *know* can be done with cctbx, using the Python API, but I cannot for the life of me figure out how to do it. I have even read the code, it’s just not clear.

 

I have a Bravais lattice and cell, say oP and 20, 30, 40, 90, 90, 90 – what I would like back is a list of pointgroup, cell, reindexing operation for all compatible unique settings i.e. 1 x P1, 3 x P2, 1 x P222 – from a Python loop. At the moment I run iotbx.lattice symmetry and grep the results, which is not a great idea. It would also be useful to give the reindex operations to centred lattices.

 

I have also stared at phenix.explore_metric_symmetry and remain puzzled despite my attempt to essentially duplicate the code. I just can’t get the reindex operation out.

 

Has anyone some simple code to do this?

 

I tried piggybacking on pointgroup tools but that did not lead to enlightenment. I suspect using elementary ish operations would be better…

 

Thanks,

 

Graeme

 

Dr. Graeme Winter

Senior Software Scientist

Diamond Light Source

 

+44 1235 778091 (work)

+44 7786 662784 (work mobile)

 

 


 

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