simple_traj_calc Namespace Reference

Variables
str	header = " ".join(sys.argv)
	model_filename = sys.argv[1]
	trajectory_filename = sys.argv[2]
	selection_string = sys.argv[3]
	model = loos.createSystem(model_filename)
	subset = loos.selectAtoms(model, selection_string)
	traj = loos.pyloos.Trajectory(trajectory_filename, model)
	centroid = subset.centroid()

Detailed Description

simple_traj_calc.py : simple skeleton of a program that reads in a
    structure and a rajectory, makes a selection, then loops over the frame.

Alan Grossfield
University of Rochester Medical Center