orn_macrocycle.py File Reference

Create a macrocycle using ornithine residues. More...

Namespaces
	orn_macrocycle

Functions
def	orn_macrocycle.add_orn_cst (pose, res1, res2)

Variables
	orn_macrocycle.pose = Pose()
	orn_macrocycle.score_fxn = core.scoring.get_score_function()
	orn_macrocycle.chm = rosetta.core.chemical.ChemicalManager.get_instance()
	orn_macrocycle.rts = chm.residue_type_set('fa_standard').get_self_ptr()
	orn_macrocycle.ala_type = rts.name_map("ALA")
	orn_macrocycle.orn_type = rts.name_map("ORN:NtermProteinFull:N-conjugated")
	orn_macrocycle.ala = Residue(ala_type, True)
	orn_macrocycle.orn = Residue(orn_type, True)
	orn_macrocycle.new_orn = ResidueFactory.create_residue(orn_type, pose.residue(1), pose.conformation())
	orn_macrocycle.new_ala = ResidueFactory.create_residue( ala_type, pose.residue( 12 ), pose.conformation() )
	orn_macrocycle.new_orn2 = ResidueFactory.create_residue( orn_type, pose.residue( 7 ), pose.conformation() )
	orn_macrocycle.new_ala2 = ResidueFactory.create_residue( ala_type, pose.residue( 6 ), pose.conformation() )
	orn_macrocycle.nres = pose.size()
	orn_macrocycle.mm = core.kinematics.MoveMap()
	orn_macrocycle.minM = protocols.simple_moves.MinMover(mm, score_fxn, "lbfgs_armijo_nonmonotone", 0.01, True)
	orn_macrocycle.pert_sequence = protocols.moves.SequenceMover()
	Initial MC. More...
	orn_macrocycle.pert_mc = protocols.moves.MonteCarlo(pose, score_fxn, 0.2)
	orn_macrocycle.pert_pep_mm = core.kinematics.MoveMap()
	orn_macrocycle.pert_pep_small = protocols.simple_moves.SmallMover(pert_pep_mm, 0.2, 1)
	orn_macrocycle.pert_pep_shear = protocols.simple_moves.ShearMover(pert_pep_mm, 0.2, 1)
	orn_macrocycle.pert_pep_random = protocols.moves.RandomMover()
	orn_macrocycle.pert_pep_repeat = protocols.moves.RepeatMover(pert_pep_random, 100)
	orn_macrocycle.pert_trial = protocols.moves.TrialMover(pert_sequence, pert_mc)
float	orn_macrocycle.wt = 0.01

Detailed Description

Create a macrocycle using ornithine residues.

Author

Andrew Watkins