simple_traj_transform Namespace Reference

Variables
str	header = " ".join(sys.argv)
	model_filename = sys.argv[1]
	trajectory_filename = sys.argv[2]
	selection_string = sys.argv[3]
	output_trajectory_name = sys.argv[4]
	model = loos.createSystem(model_filename)
	subset = loos.selectAtoms(model, selection_string)
	traj = loos.pyloos.Trajectory(trajectory_filename, model)
	outtraj = loos.XTCWriter(output_trajectory_name)
bool	first_frame = True
	frame_copy = subset.copy()
	pdb = loos.PDB.fromAtomicGroup(frame_copy)

Detailed Description

simple_traj_transform.py : simple skeleton of a program that reads in a
    a structure and trajectory, selects a subset, does something, and
    writes out a new trajectory

Alan Grossfield
University of Rochester Medical Center