basisCry2Mol

#!/usr/bin/python
# -*- coding: utf-8 -*-
############################################################################
#    Copyright (C) 2010 by Nestor Aguirre                                  #
#    nfaguirre@imaff.cfmac.csic.es                                         #
#                                                                          #
#    This program is free software; you can redistribute it and#or modify  #
#    it under the terms of the GNU General Public License as published by  #
#    the Free Software Foundation; either version 2 of the License, or     #
#    (at your option) any later version.                                   #
#                                                                          #
#    This program is distributed in the hope that it will be useful,       #
#    but WITHOUT ANY WARRANTY; without even the implied warranty of        #
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the         #
#    GNU General Public License for more details.                          #
#                                                                          #
#    You should have received a copy of the GNU General Public License     #
#    along with this program; if not, write to the                         #
#    Free Software Foundation, Inc.,                                       #
#    59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.             #
############################################################################

import sys
import os

PIAMOD_HOME = os.getenv("PIAMOD_HOME")
if( PIAMOD_HOME == None ):
	print "### Error ###: Environment variable PIAMOD_HOME not found !!!"
	quit()
sys.path.append(PIAMOD_HOME+"/src")

from ParserTextBlock import *
from GaussianBasisSet import *

class BasisCry2Mol:
	
	@staticmethod
	def usage():
		print "Usage:"
		print "   $ basisCry2Mol FILE.d12"
		print ""
		print "   This program extracts the basis set from CRYSTAL input and"
		print "   translates this to molpro format"
		quit()
		
	@staticmethod
	def main():
		# Verifica las opciones obligatorias
		if( sys.argv[-1][-12:] == "basisCry2Mol" ):
			BasisCry2Mol.usage()
			return 0
			
		parser = ParserTextBlock( sys.argv[-1] )
		block = parser.extractBlock( "END", "[\s]*99[\s]+0*", ".*", 1 )
		#print block.content
		
		gbs = GaussianBasisSet()
		gbs.loadFromTextBlock( block, format=GaussianBasisSet.CRYSTAL )
		print gbs
		print gbs.save( format=GaussianBasisSet.MOLPRO )

if __name__ == "__main__":
	BasisCry2Mol.main()