dccm_analysis_prep_file.py

# Requires Python3
import matplotlib.pyplot as plt
from matplotlib  import cm
import numpy as np
import sys

# This file gets the ABSOLUTE difference in DCCM between two files

# DCCM File one contents.
filename1 = str(sys.argv[1])
# DCCM File two contents.
filename2 = str(sys.argv[2])
# File with outputted difference for each atom pair.
filename3 = str(sys.argv[3])

subdccmfile = open(filename3,"w")
list1 = []
list2 = []
with open(filename1) as f:
	for line in f:
		if len(line)>0:
			list1.append(line)

with open(filename2) as f:
	for line in f:
		if len(line)>0:
			list2.append(line)

thefile = []
for element1 in list1:
	listele1 = element1.split()
	for element2 in list2:
		listele2 = element2.split()
		if (listele1[0:2] == listele2[0:2]):
			if ((len(listele1) > 0) and (len(listele2) > 0)):
				thefile.append(str(listele1[0]) + " " + str(listele1[1]) + " " + str(abs((abs(float(listele1[2]))) - (abs(float(listele2[2]))))) + "\n")
			else:
				if ((len(listele1) > 0) and (len(listele2) > 0)):
					thefile.append(str(listele1[0]) + " " + str(listele1[1]) + " " + str(abs(float(listele1[2]))) + "\n")
				if ((len(listele1) > 0) and (len(listele2) > 0)):
					thefile.append(str(listele2[0]) + " " + str(listele2[1]) + " " + str(abs(float(listele2[2]))) + "\n")
noduplicatebig = ""
for element in list1:
	splitelement = element.split()
	if len(splitelement) > 0:
		noduplicatebig += (splitelement[0] + "|" + splitelement[1] + ' ' + str(abs(float(splitelement[2]))) + "\n")
for element in list2:
	splitelement = element.split()
	if len(splitelement) > 0:
		noduplicatebig += (splitelement[0] + "|" + splitelement[1] + ' ' + str(abs(float(splitelement[2]))) + "\n")
noduplicatebig = noduplicatebig.split('\n')
noduplicatebig = list(dict.fromkeys(noduplicatebig))

onlyonetwo = []
parsedlist = []
for i in noduplicatebig:
	onetwo = i.split()
	if len(onetwo) > 0:
		onlyonetwo.append(onetwo[0])
for thing in noduplicatebig:
	thething = thing.split(" ")
	if (onlyonetwo.count(thething[0])) < 2:
		parsedlist.append(thing.replace("|"," "))

actualparse = []
for i in parsedlist:
	if len(i) > 0:
		actualparse.append(i)

thefile = list(dict.fromkeys(thefile))
newlines = []
for i in thefile:
	thelines = i.split()
	if float(thelines[2])>0:
		newlines.append(i)
newlines = newlines + actualparse

for line in sorted(newlines, key = lambda line: float(line.split()[2])):
	subdccmfile.write(line.strip() + "\n")