gt-log2xyz.py

#!/usr/bin/env  python  
# Description: Create successful run and turn into xyz files
# Usage: gt-log2xyz.py [ < file | file1 file2 .... ]

import sys, os


# in order to print count has to be 3 

def generatexyz(db, filename):

 filen = str(os.path.splitext(filename)[0]).split("/")[-1] 
 fd = open("%s.xyz"%filen, "w")

 count = 0
 lines = []
 for line in db:
  if '' in line:
    count = count + 1
  if count == 3:
    lines.append(line)

 print(len(lines[2:]),file=fd)
 print("This was generated by gt-log2xyz.py", file=fd)
   
 for [ln] in lines[2:]:
  print (ln.replace(',', " "), file=fd)

 print("",file=fd)

 fd.flush()

def fn (string, file):
 db = []
 flag = 0
 linenew2=''
 for line in string:
   linenew = line.strip()
   if "1\\1\\" in linenew:
       linenew2 = linenew2 + linenew
       flag = 1
   elif "@" in linenew:
          linenew2 = linenew2 + linenew
          data=[]
          data=linenew2.split('\\')
          for line2 in data:
                  db.append([line2])
                  flag = 0
          linenew=''
          linenew2=''
   elif flag == 1:
       linenew2 = linenew2 + linenew

 generatexyz(db, file)


files = sys.argv[1:]
if not files:
   string = sys.stdin
   fn ( string )
else:
   for file in files:
     string = open ( file, 'r' ).readlines()
     fn ( string, file )