[cctbxbb] Invert hand of shelxd res file from cctbx
Luc Bourhis
luc_j_bourhis at mac.com
Wed May 30 05:06:54 PDT 2012
Hi Graeme,
> This should be easy but I can’t find anything!
>
> I have a .res file:
>
> [...]
>
> which I would like to read, invert the hand of and write as a pdb file. I got stuck trying to work through the example / test code. Can someone point me in the right direction?
from cctbx import xray
from cStringIO import StringIO
res= """
REM Best SHELXD solution: CC 41.11 CC(weak) 23.51 CFOM 64.62
REM
TITL sad_fa.ins SAD in P422
CELL 0.98000 78.17 78.17 37.87 90.00 90.00 90.00
LATT -1
SYMM -Y+1/2,X+1/2,Z+1/4
SYMM -X,-Y,Z+1/2
SYMM Y+1/2,-X+1/2,Z+3/4
SYMM X+1/2,-Y+1/2,-Z+3/4
SYMM Y,X,-Z
SYMM -X+1/2,Y+1/2,-Z+1/4
SYMM -Y,-X,-Z+1/2
SFAC SE
UNIT 256
SE01 1 0.600227 0.892868 0.042187 1.0000 0.2
SE02 1 0.627518 0.852661 0.427392 0.8667 0.2
SE03 1 0.867409 0.911667 0.394418 0.8420 0.2
SE04 1 0.489761 0.805634 0.391009 0.7279 0.2
SE05 1 0.642792 0.649048 0.369694 0.7172 0.2
SE06 1 0.678879 0.535027 0.477918 0.4571 0.2
SE07 1 0.609207 0.572754 0.421746 0.4212 0.2
SE08 1 0.584526 0.536499 0.322047 0.4154 0.2
SE09 1 0.843063 0.846794 0.480296 0.3831 0.2
SE10 1 0.622429 0.743332 0.157899 0.3604 0.2
SE11 1 0.626114 0.528595 0.644789 0.3590 0.2
HKLF 3
END
"""
xs = xray.structure.from_shelx(file=StringIO(res)) # replace "file" by "filename" here to load from disk
xs_other_hand = xs.change_hand()
print xs.as_pdb_file()
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