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()