from __future__ import print_function
#copy of nmwiz converter only for dipole deravitive atoms
#info only taken from .out file

import sys

from dipolemode import dipoleMode
from dipolederivative import DD

def isInt(inString):
    try:
        int(inString)
        return True
    except ValueError:
        return False
		

if len(sys.argv) == 4:
	modeFilename = sys.argv[2]
	dipoleName = sys.argv[3] 
elif: len(sys.argv) == 3:
	modeFilename = sys.argv[1]
	dipoleName = sys.argv[2] 
else:
	import os
	from tkinter import *
	from tkinter.filedialog import *
	from tk.simpledialog import askstring
	root = Tk()
	root.withdraw()
	
	import ctypes
	cytpes.windll.user32.MessageBoxA(0, b"Please select .out file", b"OUT File", 1)
	
	modeFilename = askopenfilename(filetypes = (('out files', '*.out'),('all files', '*.*')))
	dipoleName = askstring('NMD Name','Enter desired name for NMD file')
	
	
import ctypes  # An included library with Python install.
ctypes.windll.user32.MessageBoxA(0, b"Please select output directory for .nmd file", b"NMD File", 1)


#ask for output directory
filedir = askdirectory()
	
	
dipolefilename = dipoleName + ".nmd"
atoms=[]

#define single atom 

dipole = DD()
dipole.resID = '1'
dipole.atomName = 'Dipole'
dipole.resName = 'Dipole'
dipole.coordinates = ['0.0', '0.0', '0.0']
dipole.bFactor = '0.0'
atoms.append(dipole)

#read .out file to get vector data
with open(modeFilename) as modeFile:
    modeLines = modeFile.readlines()

currentModeNumber = '0'
currentModeFrequency = '0.0'
for line in modeLines:
    words = str.split(line)
    if len(words) < 1:
        pass
    elif words[0] == 'VIBRATION' and words[3] == 'FREQUENCY=':
        currentModeNumber = words[2]
        currentModeFrequency = words[4]
    
    elif words[0] == 'VIBRATION' and not isInt(words[2]):
        currentModeNumber = list(words[1])[4] + list(words[1])[5] +list(words[1])[6] + list(words[1])[7]
        currentModeFrequency = words[3]
        
    elif words[0] == 'DIPOLE' and words[1] == 'DERIVATIVES' and currentModeNumber != 0:
        dmode = dipoleMode()
        dmode.number = currentModeNumber
        dmode.frequency = currentModeFrequency
        dmode.atomNumber = 1
        dmode.vector = [words[2], words[3], words[4]]
        atoms[0].modes.append(dmode)

#assemble data
printTheseLines = []

printTheseLines.append('nmwiz_load ' +dipoleName + '.nmd')
printTheseLines.append('name ' + dipoleName)
asdf = ""
for atom in atoms:
    atomNames = asdf + dipole.atomName + " "
    resNames = asdf + dipole.resName + " "
    resIDs = asdf + dipole.resID + " "
    chainIDs = asdf + "A" + " "
    bFactors = asdf + dipole.bFactor + " "
    coordinates = asdf + dipole.printCoordinates() + " "
printTheseLines.append("atomnames" + " " + atomNames)
printTheseLines.append("resnames" + " " + resNames)
printTheseLines.append("resids" + " " + resIDs)
printTheseLines.append("chainids" + " " + chainIDs)
printTheseLines.append("bfactors" + " " + bFactors)
printTheseLines.append("coordinates" + " " + coordinates )

numberOfLinesBeforeModes = len(printTheseLines)

numberOfModes = len(atoms[0].modes)
for i in range(0, numberOfModes):
    printTheseLines.append("mode" + " " + str(atoms[0].modes[i].number) + " "
                            + str(atoms[0].modes[i].frequency) + " ")
for atom in atoms:
    for mode in atom.modes:
        printTheseLines[numberOfLinesBeforeModes + int(mode.number) - 1] += ( 
            mode.printMode() + " ")

#Write .nmd file with printable strings
with open(os.path.join(filedir,dipolefilename), "wt") as nmdFile:
    for line in printTheseLines:
        print(line, file=nmdFile)


import ctypes  # An included library with Python install.
ctypes.windll.user32.MessageBoxA(0, b"Success =]", b"NMD File", 1)

print("Output written to" + " " + dipolefilename)

###END HEAVY LIFTING - phew###