dihedral_angle_avg_std.py

# Requires Python2.7
from string import digits
import math
import sys
# READS THE XVG FILE
# Need to put script file in same directory as the avg

# Reads an multiple .xvg files and returns the average and dihedral angle across all .xvg files

# Name of file name to read
fileread = str(sys.argv[1])
# Name of filename to output to
file = str(sys.argv[3])

filewrite = open(file,'w')
for i in range(1,54):
	linecount = 0
	secondlinecount = 0
	total = 0
	mean = 0
	summation = 0
	summationsmaller = 0
	standarddeviation = 0
	standarderror = 0
	numbers = 0
	numberstwo = 0
	total = 0
	with open(fileread+str(i) + ".dat") as f:
	# YOU WILL NEED TO EDIT THIS FOR YOUR FILE
	# What xvg stuff its reading
		for line in f:
			if "@" not in line:
				if "#" not in line:
					linesplit = line.split()
					linecount = linecount + 1
					if len(linesplit) > 1:
						numbers = numbers + 1
						total = total + float(linesplit[2])

	mean = float(total/(numbers))
	print "mean is: " + str(mean)
	filewrite.write(str(float(i)) + " " + str(mean) + "\n")