LOOS 4.1.0
The Lightweight Object Oriented Structural analysis library/toolkit
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Variables
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