Plot PES from Firefly

gistfile1.py

from pylab import *

inputfile = open("tmp3.txt", "r")

for line in inputfile:
    if line.startswith(" ENERGY DELTA MAP(S) (W.R. TO THE LOWEST FOUND)"):
        break

blank = inputfile.next()
dash = inputfile.next()
header = inputfile.next()
header = inputfile.next()
dash = inputfile.next()

data = []
for line in inputfile:
    if line.strip() == "":
        break
    broken = line.strip().split("|")
    energy = float(broken[1])
    angle = float(broken[0].split("(")[1][:-1])
    data.append( (angle, energy) )

plot( [x[0] for x in data], [x[1] for x in data] )
show()