#! /usr/bin/python2
VERSION='1.4_rc1 '
import sys
import os
import getpass
import socket
import commands as cmds
import numpy as np
import lxml.etree as lxml
import time
import argparse
import re
import math
import sqlite3

PROGTITLE = 'THE VOTCA::XTP converter basissetfiles'
PROGDESCR = 'Creates votca xml basissetfiles from NWCHEM basissetfiles'
VOTCAHEADER = '''\
==================================================
========   VOTCA (http://www.votca.org)   ========
==================================================

{progtitle}

please submit bugs to bugs@votca.org 
xtp_update, version {version}

'''.format(version=VERSION, progtitle=PROGTITLE)

def okquit(what=''):
	if what != '': print what
	sys.exit(0)
def xxquit(what=''):
	if what != '':
		cprint.Error("ERROR: {what}".format(what=what))
	sys.exit(1)
def sysexe(cmd, silent=False, devfile='/dev/null'):
	if VERBOSE: print "{0}@{1}$ {2}".format(USER, HOST, cmd)
	if silent: cmd += ' >> {0} 2>> {0}'.format(devfile)
	cdx = os.system(cmd)
	#SYSCMDS.write('{cmd} = {cdx}\n'.format(cmd=cmd, cdx=cdx))
	return cdx

# =============================================================================
# PROGRAM OPTIONS
# =============================================================================

class XtpHelpFormatter(argparse.HelpFormatter):
	def _format_usage(self, usage, action, group, prefix):
		return VOTCAHEADER
		
progargs = argparse.ArgumentParser(prog='xtp_basisset',
    formatter_class=lambda prog: XtpHelpFormatter(prog,max_help_position=70),
	description=PROGDESCR)
	
progargs.add_argument('-f', '--inputnw',
    dest='nwchem',   
    action='store',
    required=False,
    type=str,
	default='',
    help='NWchem file containing the basisset.')

progargs.add_argument('-o', '--outputvotca',
    dest='outputfile',   
    action='store',
    required=False,
    type=str,
	default='',
    help='Path of votca outputfile')
    
OPTIONS = progargs.parse_args()
if OPTIONS.nwchem == '':
	progargs.print_help()
	okquit("\nQuit here, because: Inputfile not set (option -f/--inputnw)")
if OPTIONS.outputfile == '':
	progargs.print_help()
	okquit("\nQuit here, because: outputfile not set (option -o/--outputvotca)")

# =============================================================================
# PARSING NWCHEM FILE
# =============================================================================

def getelemententry(root,element):
    for e in root:
	#print e.get("name")
        if e.get("name")==element:
            return e
    return lxml.SubElement(root,"element",name=entries[0])

types=["S","P","D","F","G","H","I"]
elements=['H', 'He', 'Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'K', 'Ar', 'Ca', 'Sc', 'Ti', 'V', 'Cr', 'Mn', 'Fe', 'Ni', 'Co', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Kr', 'Rb', 'Sr', 'Y', 'Zr', 'Nb', 'Mo', 'Tc', 'Ru', 'Rh', 'Pd', 'Ag', 'Cd', 'In', 'Sn', 'Sb', 'I', 'Te', 'Xe', 'Cs', 'Ba', 'La', 'Ce', 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu', 'Hf', 'Ta', 'W', 'Re', 'Os', 'Pt', 'Ir', 'Au', 'Hg', 'Tl', 'Pb', 'Bi', 'Po', 'At', 'Rn', 'Fr', 'Ra', 'Ac', 'Pa', 'Th', 'Np', 'U', 'Am', 'Pu', 'Bk', 'Cm', 'Cf', 'Es', 'Fm', 'Md', 'No', 'Rf', 'Lr', 'Db', 'Bh', 'Sg', 'Mt', 'Ds', 'Rg', 'Hs', 'Uut', 'Uub', 'Uup', 'Uuq', 'Uuh', 'Uuo']
keywords=["BASIS","end","basis","END"]
basissetname=os.path.splitext(os.path.basename(OPTIONS.outputfile))[0]
basis = lxml.Element("basis",name=basissetname)
basis.append(lxml.Comment("Basis set created by xtp_basisset from {} at {}".format(os.path.basename(OPTIONS.nwchem),time.strftime("%c"))))    
with open(OPTIONS.nwchem,'r') as f:
    for line in f.readlines():
        if line[0]=="#":
            continue
        elif line in ["\n","\r\n"]:
            element=None
            continue
        entries=line.split()
        if entries[0] in keywords:
            element=None
            continue
        elif entries[0] in elements:
            element=getelemententry(basis,entries[0])
            shell=lxml.SubElement(element,"shell",type=entries[1],scale="1.0")
        elif len(entries)>1 and shell!=None:
            constant=lxml.SubElement(shell,"constant",decay="{:1.6e}".format(float(entries[0])))
            for i in range(len(entries[1:])):
                 lxml.SubElement(constant,"contraction",type=types[i],factor="{:1.6e}".format(float(entries[i+1])))
        else:
           okquit("\nCannot understand line in file:{}".format(line)) 
            
            
print "Imported  new basisset {} from {} written to file {} with xtp_basisset".format(basissetname,OPTIONS.nwchem,OPTIONS.outputfile)
        
with open(OPTIONS.outputfile, 'w') as f:
            f.write(lxml.tostring(basis, pretty_print=True))

sys.exit(0)

