[cctbxbb] Reducing coordinates to asymmetric unit

Graeme.Winter at Diamond.ac.uk Graeme.Winter at Diamond.ac.uk
Thu Feb 11 03:45:48 PST 2010

Hi Folks,
Does anyone have a handy bit of CCTBX Python code which will take a
spacegroup and unit cell, and a list of coordinates, and return the list
of coordinates reduced to the asymmetric unit? I tried the "dumb"
approach of:
use unit cell and sites -> fractional sites
for site in fractional sites:
  for smx in sg.smx()
    for ltr in sg.ltr()
      apply smx, ltr
      is in asu? return
and it did not always return an answer, so there's clearly somthing I
don't understand. Fractional coordinates are all in [0,1).
I'm sure someone must have done this!
Thanks in advance,
Graeme Winter
Software and MX Support Scientist
Diamond Light Source
+44 1235 778091 (work)
+44 7786 662784 (work mobile)


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