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#! /usr/bin/python
import os
import sys
import re
hevpat = re.compile(" HAS ENERGY VALUE +([\d\.-]+)")
betapat = re.compile(" COORD 1= *([\d\.-]+)")
potpat = re.compile(" POTENTIAL SURFACE MAP INPUT")
orgpat = re.compile(" HAS ORIGIN= *([\d\.-]+)")
Hartree = 4.3597482 # attoJoules
Bohr = 0.5291772083 # Angstroms
def findnext(f,pat):
while 1:
card = f.readline()
if not card: return None
m = pat.match(card)
if m: return m
def ending(nam,suf):
if suf==nam[-len(suf):]: return nam
else: return nam+suf
def xeread(name):
f=open(ending(name,'.log'),"r")
x = []
e= []
findnext(f, potpat)
#org=float(findnext(f,orgpat).group(1))
while 1:
m = findnext(f, betapat)
m1 = findnext(f,hevpat)
if not (m and m1): break
x += [float(m.group(1))]
e += [float(m1.group(1))*Hartree]
f.close()
return x,e
name = sys.argv[1]
x,e = xeread(name)
for i in range(len(x)):
print x[i],e[i]
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