# Filename: nbo_charge_script.py


# -- module import

import sys
import xlsxwriter


# -- open / edit file

userinput = input("Enter filename: ")
userfile = open(userinput, 'r')


# -- create a new excel file and add a worksheet

titlename = ''

if userinput.endswith('.log'):
	titlename = userinput[:-4]

workbooktitle = titlename + '.xlsx'
workbook = xlsxwriter.Workbook(workbooktitle)
worksheet = workbook.add_worksheet()


# -- find relevent section from the chelpg calculation log file

startstring = 'Summary of Natural Population Analysis'
endstring = '* Total *'
count = 0
startlinenumber = 0
endlinenumber = 0

for line in userfile:

	if startstring in line:
		startlinenumber = count + 6
	
	if endstring in line:
		endlinenumber = count - 2
	
	count = count + 1


# -- write to the excel file

headers = ['Atom Type', 'Atom No.', 'Natural Charge']
worksheet.write_row('A1', headers)

with open(userinput) as fp:
	
	for i, line in enumerate(fp):
		
		if i >= startlinenumber and i <= endlinenumber:
			
			linecontent=[]
			elementcount = 0
			
			for u in line.split():
			
				if elementcount < 3:
					linecontent = linecontent + [u]
					elementcount = elementcount + 1
			
			rownumber = i - startlinenumber + 2
			rownumberstring = 'A'+str(rownumber)
			worksheet.write_row(rownumberstring, linecontent)

print("Generated " + workbooktitle + " file")
print("")