rmsd_to_average Namespace Reference

Variables
	parser = argparse.ArgumentParser()
	help
	type
	int
	default
	args = parser.parse_args()
	model = loos.createSystem(args.model)
	traj = loos.pyloos.Trajectory(args.traj, model, skip = args.skip, stride = args.stride)
	patraj = loos.pyloos.AlignedVirtualTrajectory(traj, alignwith = args.align)
	average = loos.pyloos.averageStructure(patraj)
int	avg_rmsd = 0
	rmsd = average.rmsd(structure)

Detailed Description

  Compute an optimal average structure using an iterative alignment method, then
  output the RMSD from each frame and the average structure