#!/usr/bin/env python

__author__ = "Magdalena A. Jonikas"
__version__ = "1.0"
__date__ = "2010-05-22"
__doc__ = """Example script to test Nast random unfold algorithm."""


seqInName           = "6TNA.seq"
pdbOutName         	= "6TNA-S3"
helixFilename		= "6TNA_helix.txt"
contactFilename     = "6TNA_contacts.txt"
numSteps	        = 20000 
stepsPerReport		= 1000
defaultTemperature	= 300.0
randomSeed		    = None
verbose			    = True
movieOut          	= "6TNA-S3"
start			    = "threePrime"

import simtk.nast.molecule as molecule
molecule.runRandomUnfold(seqInName=seqInName,
             pdbOutName=pdbOutName,
             helixFilename=helixFilename,
             numSteps=numSteps,
             stepsPerReport=stepsPerReport,
             defaultTemperature=defaultTemperature,
             randomSeed=randomSeed,
             verbose=verbose,
             start=start,
             movieOut=movieOut)