#!/software/languages/python/2.5.2/gnu-4.2.4/bin/python

import sys,re,numpy

filename = sys.argv[1]
energy = []
rxcoord = []
cols = {}
cols[1] = "ENERGY"
cols[2] = "RX.COORD"
geoms = {}

try:
    inputfile = open(filename, "r")
except:
    print ("file cannot be opened")

for line in inputfile:
    if "Summary of reaction path following:" in line:
        waste = inputfile.next()
        hyphens = inputfile.next()
        line = inputfile.next()
        while re.search("(ENERGY\s+|RX\.COORD\s+|[XYZ]\d+\s+)+",line):
            numCol = 0
            match = re.findall("ENERGY\s+|RX\.COORD\s+|[XYZ]\d+\s+",line)
            for col in match:
                numCol +=1
                col = col.strip(' \t\n\r')
                res = re.findall("([XYZ])(\d+)", col)
                for items in res:
                    cols[numCol] = (items[0], items[1])
            line = inputfile.next()
            while re.search("\d+\s+([-|+]?\d+\.\d+\s+)+",line):
                broken = line.split()
                for i in range(1,numCol+1,1):
                    if i == 1 and cols[i] == "ENERGY": energy.append(broken[i])
                    if i == 2 and cols[i] == "RX.COORD": rxcoord.append(broken[i])
                    if cols[i] != "ENERGY" and cols[i] != "RX.COORD":
                        geoms[(broken[0],cols[i][0], cols[i][1])] = broken[i]
                try:
                    line = inputfile.next()
                except:
                    break
            cols = {}

noSteps = 0
noAtoms = 0
for each in geoms:
    print each[0], each[2]
    if each[0] > noSteps: noSteps = each[0]
    if each[2] > noAtoms: noAtoms = each[2]
print "FINAL VALUES FOR noSteps AND noAtoms"
print noSteps, noAtoms