On Mon, Sep 19, 2011 at 11:13 AM, <span dir="ltr"><<a href="mailto:Graeme.Winter@diamond.ac.uk">Graeme.Winter@diamond.ac.uk</a>></span> wrote:<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
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<p class="MsoNormal">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.</p></div></div></blockquote><div><br></div><div>+1</div>
<div><br></div><div>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.</div><div><br></div><div>-Nat</div></div>