Hi Phil, Thanks! That appeared to hit the spot. Got my inverse, transposes in a muddle. This combined with A=UB gives me the result I'm after. Cheers, Graeme -----Original Message----- From: [email protected] [mailto:[email protected]] On Behalf Of Phil Evans Sent: 05 May 2009 12:14 To: cctbx mailing list Subject: Re: [cctbxbb] Reindexing matrix -> transform orientation matrix Graeme Not sure that I understand the context, but the basic diffractometer equation is x = [Phi] [U] [B] h where h =(h k l), [B] is the orthogonalisation matrix (from cell), [U] is the orientation matrix (a rotation matrix) & [Phi] is the spindle rotation In my definition anyway, a reindexing matrix [H] post-multiplies the row vector hT , ie h'T = hT [H] or h' = [H]T h, ie h = [H]T^-1 h' (where T indicates transpose) Then we want [U] [B] h = [U'] [B'] h' = [U] [B] [H]T^-1 h' ie [U'] [B'] = [U] [B] [H]T^-1 we can disentangle the orthogonal matrices [U] & [U'] from the cell matrices [B] & [B'] via the reciprocal metric tensor [[U'][B']]T []U'][B']] = [B']T [U']T [U'] [B'] = [B']T [B'] since [U']T [U'] = I from which we can reconstruct [B'] & hence get [U'] which is what you want Phil On 5 May 2009, at 10:28, Winter, G (Graeme) wrote:
Hi Folks,
I'm just trying to figure out how to do the following, given a triclinic orientation matrix (real or reciprocal space, differ by .inverse() -> triclinic unit cell)
(like iotbx.lattice_symmetry) stuff -> set of unit cell, Bravais lattice options with reindex operations apply reindex operation to orientation matrix -> new basis a, b, c
The former I have historically done using iotbx.lattice_symmetry but given the move from python to cctbx.python, it seems wasteful. I looked at the source code but got a little confused. The latter seems to be more problematic - even reconstructing the change of basis from a known reindexing operation I don't seem to be able to get the right answer :o(
Has anyone done anything like this with the CCTBX tools?
The context is autoindexing with XDS using a full sweep's worth of images, then inspecting the indexes in SPOT.XDS based on the contents of XPARM.XDS.
Thanks,
Graeme
Graeme Winter Software and MX Support Scientist Diamond Light Source
+44 1235 778091 (work) +44 7786 662784 (work mobile)
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