"""Main file for analyzing and plotting molecular dynamics simulation data.
This program reads in a set of molecular geometry and energy data output by a
molecular simulation and computes and plots resulting ensemble data.
No guarantees are made that the results of this program are correct and the
author assumes no liability for their reliability.
"""
import sys
from mmlib import analyze
from mmlib import fileio
__author__ = 'Trent M. Parker'
__email__ = '*****@*****.**'
__status__ = 'Prototype'
__date__ = '2017-02-22'
if __name__ == '__main__':
# Check input syntax.
input_file_name = fileio.ValidateInput(__file__, sys.argv)
# Read in ensemble geometry and energy analysis data.
analysis = analyze.Analysis(input_file_name)
# Compute and plot ensemble properties.
analysis.RunAnalysis()
"""Main file for executing Monte Carlo molecular simulations.
This program reads in a set of molecular coordinates and parameters, infers
bonded topology (if unspecified), calculates AMBER94 molecular mechanics energy
comopnents, and performs Metropolis Monte Carlo configuration propogation for a
specified duration.
No guarantees are made that the results of this program are correct and the
author assumes no liability for their reliability.
"""
from mmlib import fileio
from mmlib import simulate
__author__ = 'Trent M. Parker'
__email__ = '*****@*****.**'
__status__ = 'Prototype'
__date__ = '2017-02-08'
if __name__ == '__main__':
# Check input syntax.
input_file_name = fileio.ValidateInput(__file__)
# Read in molecular and simulation data.
simulation = simulate.MonteCarlo(input_file_name)
# Run molecular dynamics simulation.
simulation.Run()