averagermsf.py

# Requires Python3
from matplotlib  import cm
import numpy as np
import sys

# Take filename from commandline useage
filename = str(sys.argv[1])

# Range depends on number of windows
for i in range(1, 51):
	diffcheck = 0
	count = 1
	residcount=1
	same = 1
	samecount = 1
	sametotal = 0
	sameresidcounter = 1
	# Prepare burner filer
	file = open('sure.txt', 'w')
	# With open(filename+str(i)+'.xvg') as f:
	with open(filename + str(i) + '.xvg') as f:
		for line in f:
			if not "@" in line:
				if not "#" in line:
					splitline = line.split()
					newreference = int(splitline[0])
					if count<2:
						oldreference = int(splitline[0])
						file.write((str(count) + " " + str(splitline[1])+"\n"))
						count = count+1
					else:
						if (newreference - oldreference) == 1:
							file.write(str(residcount) + " " + str(splitline[1])+"\n")
							oldreference = newreference
						elif (newreference - oldreference)>1:
							residcount = residcount+1
							file.write(str(residcount) + " " + str(splitline[1]) + "\n")
							oldreference = int(splitline[0])
	f.close()
	file.close()
	with open("sure.txt") as c:
		filenew = open("proc" + filename + str(i) + ".xvg", 'w')
		for line in c:
			splitlinesure = line.split()
			if int(splitlinesure[0]) == same:
				sametotal = sametotal + float(splitlinesure[1])
				samecount = samecount + 1
			else:
				filenew.write(str(same) + " " + str(float(sametotal)/float(samecount-1)) + "\n")
				same = same + 1
				samecount = 1
				sametotal = 0
		filenew.write(str(same) + " " + str(float(sametotal)/float(samecount - 1)) + "\n")