analyzecoord, Original Python Implementation

analyzcoord.py

#!/usr/bin/env python2

import fileinput
import re

show = [ "Siloxane", "SiO4", "Si3O", "SiO3", \
         "SiO2", "SiO1", "NBO", "FreeOH", \
         "H2O", "H3O", "SiOH", "SiOH2", "Si2OH" ]

def printargs( counts, isave ):
  print "%-8s" % isave,
  for s in show:
    print "%8d" % counts[s],
    counts[s] = 0
  print "\n",

print "%-8s" % "ird",
counts = {};
for s in show:
  counts[s] = 0
  print "%8s" % s,
print "\n",

isave = 0;
current = 0;

RE_LINE = \
  re.compile(r'\s*(\d+)\s+([\d\w]+)\s+\d+\s+[\w\.]+\s+[\w\.]+\s+[\w\.]+\s*$')

for line in fileinput.input():
# for line in file('coord.out'):
#contents = file('coord.out').readlines()
#for line in contents:
  match = re.match(RE_LINE, line)
  
  if not match: continue

  specie = match.group(2)
  icur = int(match.group(1))

  if current == 0:
    current = icur
    isave = current
  elif current != icur:
    printargs(counts, isave)
    current = icur
    isave += 1

  if show.count(specie) > 0:
    counts[specie] += 1;

printargs(counts,isave)