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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