[cctbxbb] Lattice options & changes of basis

[Ralf Grosse-Kunstleve]

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 at 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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