Hi all
Is it possible to impose symmetry restraints in automodel? I've tried the
following:
def defsym(mdl, aln, seg1, seg2):
for (set,seg) in [(2,seg1), (3,seg2)]:
mdl.pick_atoms(aln, pick_atoms_set=set,selection_segment=seg,
atom_types='ALL',selection_status='INITIALIZE',
selection_search='SEGMENT')
mdl.symmetry.define(symmetry_weight=1.0,add_symmetry=(True,False))
segsize = 330
class symmodel(automodel):
def special_restraints(self, aln):
defsym(self,aln,seg1=('1',str(segsize)),
seg2=(str(segsize+1),str(2*segsize)))
defsym(self,aln,seg1=(str(segsize+1),str(2*segsize)),
seg2=(str(2*segsize+1),str(3*segsize)))
The commands are accepted, but have no effect on the final model.
--
"FABRICATI DIEM, PVNC"
-- Terry Pratchett, Guards! Guards!
Gordon Wells
Bioinformatics and Computational Biology Unit
Department of Biochemistry
University of Pretoria
