#!@PYTHON@
#
# Re-creates neighbours in .data file for water molecules OH2, H1, H2 being consecutive

import sys, math

if len(sys.argv) < 3:
	print "Usage: "+sys.argv[0]+" <file> <output>"
	sys.exit(1)

input=open(sys.argv[1],"r")
output=open(sys.argv[2],"w")
outputXYZ=open(sys.argv[2]+".xyz","w")
outputXYZ.write("1734\n # test\n")
x=[0,0,0]
for line in input:
	if "#" in line:
		output.write(line)
		continue
	if " OH2" in line:
		entries=line.split()
		entries[0]=str(int(entries[0])-1)
		entries[5]=str(int(entries[5])+0)
		entries[6]=str(int(entries[6])+1)
		output.write("%s\tOT\t%s\t%s\t%s\t%s\t%s\t%s\t%s\n" % (entries[0], entries[2], entries[3], entries[4], entries[5], entries[6], entries[7], entries[8]))
		outputXYZ.write("O\t%s\t%s\t%s\n" % (entries[2], entries[3], entries[4]))
		continue
	if " H1" in line:
		entries=line.split()
		entries[0]=str(int(entries[0])-1)
		entries[5]=str(int(entries[5])-2)
		output.write("%s\tHT\t%s\t%s\t%s\t%s\t%s\t%s\t%s\n" % (entries[0], entries[2], entries[3], entries[4], entries[5], entries[6], entries[7], entries[8]))
		outputXYZ.write("H\t%s\t%s\t%s\n" % (entries[2], entries[3], entries[4]))
		continue
	if " H2" in line:
		entries=line.split()
		entries[0]=str(int(entries[0])-1)
		entries[5]=str(int(entries[5])-3)
		output.write("%s\tHT\t%s\t%s\t%s\t%s\t%s\t%s\t%s\n" % (entries[0], entries[2], entries[3], entries[4], entries[5], entries[6], entries[7], entries[8]))
		outputXYZ.write("H\t%s\t%s\t%s\n" % (entries[2], entries[3], entries[4]))
		continue
	entries=line.split()
	x[2]=str(float(entries[2]))
	x[1]=str(float(entries[3]))
	x[0]=str(float(entries[4]))
	for n in range(3):
		entries[2+n]=x[n]
	output.write("%s\t%s\t%s\t%s\t%s\t%s\t%s\t%s\t%s\n" % (entries[0], entries[1], entries[2], entries[3], entries[4], entries[5], entries[6], entries[7], entries[8]))
	outputXYZ.write("%s\t%s\t%s\t%s\n" % (entries[1], entries[2], entries[3], entries[4]))

sys.exit(0)