19 Sep
2011
19 Sep
'11
3:17 p.m.
On Mon, Sep 19, 2011 at 11:13 AM,
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.
+1 I've been wanting to add this to the Phenix GUI for a while - reindexing is non-trivial right now if you don't know the operations already. -Nat