|
| | oop_conformations.length = option[oop_conformations.length].value(); |
| |
| | oop_conformations.ala_pose = pyrosetta.pose_from_sequence("A"*length) |
| |
| | oop_conformations.plus_pos = core.select.residue_selector.ResidueIndexSelector() |
| |
| | oop_conformations.OC_mover = protocols.ncbb.oop.OopCreatorMover(plus_pos, 0, 0, 0, 0, 0, 0, False, True, False, True ); |
| |
| | oop_conformations.mvmp = kinematics.MoveMap() |
| |
| | oop_conformations.scorefxn_no_hbond = ScoreFunctionFactory.create_score_function("mm_std_no_hbond") |
| |
| | oop_conformations.scorefxn = ScoreFunctionFactory.create_score_function("mm_std") |
| |
| | oop_conformations.mnmvr = protocols.minimization_packing.MinMover(mvmp, scorefxn, "lbfgs_armijo_nonmonotone", 0.0001, True) |
| |
| | oop_conformations.mnmvr_no_hbond = protocols.minimization_packing.MinMover(mvmp, scorefxn_no_hbond, "lbfgs_armijo_nonmonotone", 0.0001, True) |
| |
| list | oop_conformations.best_angles = [0 for _ in xrange(8)] |
| |
| | oop_conformations.lowest_energy = energy; |
| |
| | oop_conformations.best_pose = pose; |
| |
| list | oop_conformations.angles = [360 for _ in xrange(8)] |
| |
| | oop_conformations.orig_ener = scorefxn(pose); |
| |
| | oop_conformations.phi |
| |
| | oop_conformations.psi |
| |
| | oop_conformations.energy = scorefxn(pose) |
| |
| list | oop_conformations.real_phi = [pose.phi(resi+1) for resi in xrange(pose.size())] |
| |
| list | oop_conformations.real_psi = [pose.psi(resi+1) for resi in xrange(pose.size())] |
| |
