trafl_extract_lowestE_frame.py

#!/usr/bin/python

import sys, os

if(len(sys.argv) < 2):
    print >>sys.stderr, "usage: trafl_finds_lowestE_frame.py file.trafl"
    sys.exit(1)

inpfilename = sys.argv[1]

if(inpfilename[-6:]!=".trafl"):
    print >>sys.stderr, "extension of input file: "+inpfilename+" has to be .trafl"
    sys.exit(1)

if(os.path.exists(inpfilename) == False):
    print >>sys.stderr, "specified file: "+inpfilename+" doesn't exist"
    sys.exit(1)

counter = 1
lowest_frame = 1
lowest_energy = 1000000.0

inpfile = open(inpfilename)

curr_line = inpfile.readline()
while(curr_line):

    if(len(curr_line) < 100):
	splitted_line = curr_line.split()
	curr_energy = float(splitted_line[-2])

	if(lowest_energy > curr_energy):

	    lowest_energy = curr_energy
	    lowest_frame = counter
	
	    lowestE_header = curr_line
	    lowestE_coords = inpfile.readline()
	
	counter += 1

    curr_line = inpfile.readline()

inpfile.close()

print lowest_frame, lowest_energy

outfilename = inpfilename.replace(".trafl","_minE.trafl")
print outfilename

outfile = open(outfilename,"w")
print >>outfile, lowestE_header,
print >>outfile, lowestE_coords,
outfile.close()