Is it possible to do symmetric design with PyRosetta4 ?
I try to pass a symmetry flag to the command line and run pack_rotamers but I get a warning saying that I try to
use a symmetric score function on a non symmetric protocol or something like that.
In previous Rosetta versions, there was a symmetric_pack_rotamers, but this method disappeared and there is some symmetry code in
the pack_rotamer method. Still, it doesn't work. It works if I run fixxbb protocol though.
I tried also this:
score_fxn = create_score_function(scorefunc) mytask = TaskFactory.create_packer_task(pose) mytask.initialize_from_command_line() parse_resfile(pose, mytask, resfile) pose.update_residue_neighbors() png = create_packer_graph(pose, score_fxn, mytask) mysymtask = make_new_symmetric_PackerTask_by_requested_method(pose,mytask) rotsets = SymmetricRotamerSets() pack_scorefxn_pose_handshake( pose, score_fxn); rotsets.set_task( mysymtask ) rotsets.initialize_pose_for_rotsets_creation(pose) rotsets.build_rotamers( pose, score_fxn, png ) rotsets.prepare_sets_for_packing( pose, score_fxn )
But I get a segmentation fault in initialize_pose_for_rotsets_creation. Would anyone know why ?
This piece of code is extracted from a script that works perfectly fine in non-symmetric mode.