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<DIV><SPAN class=561292209-05052009><FONT face=Arial size=2>Hi
Folks,</FONT></SPAN></DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial size=2>I'm just trying to
figure out how to do the following, </FONT></SPAN><SPAN
class=561292209-05052009><FONT face=Arial size=2>given a triclinic orientation
matrix (real or reciprocal space, differ by .inverse() -> triclinic unit
cell)</FONT></SPAN></DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial size=2>(like
iotbx.lattice_symmetry) stuff -> set of unit cell, Bravais lattice options
with reindex operations</FONT></SPAN></DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial size=2>apply reindex
operation to orientation matrix -> new basis a, b, c</FONT></SPAN></DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial size=2>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(</FONT></SPAN></DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial size=2>Has anyone done
anything like this with the CCTBX tools?</FONT></SPAN></DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial size=2>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.</FONT></SPAN></DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2>Thanks,</FONT></SPAN></DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2>Graeme</FONT></SPAN></DIV>
<DIV><SPAN class=561292209-05052009><FONT face=Arial
size=2></FONT></SPAN> </DIV>
<DIV> </DIV>
<DIV align=left><FONT face=Arial size=2>Graeme Winter</FONT></DIV>
<DIV align=left><FONT face=Arial size=2>Software and MX Support
Scientist</FONT></DIV>
<DIV align=left><FONT face=Arial size=2>Diamond Light Source</FONT></DIV>
<DIV align=left><FONT face=Arial size=2></FONT> </DIV>
<DIV align=left><FONT face=Arial size=2>+44 1235 778091 (work)</FONT></DIV>
<DIV align=left><FONT face=Arial size=2>+44 7786 662784 (work
mobile)</FONT></DIV>
<DIV align=left><FONT face=Arial size=2></FONT> </DIV>
<DIV> </DIV>
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