def main( self ): (options, args) = self.par() try: atomlist = self.cfgarri( 'atomlist' ) except: print ' Error: no atomlist' return 0 # end try try: reference = self.cfg( 'reference' ) except: reference = None # end try try: origo_vec = self.cfgarrf( 'origo_vec' ) except: origo_vec = numpy.zeros(3) # end try try: vacancy = self.cfgarri( 'vacancy' ) except: vacancy = None # end try try: lat_vec = self.cfgarrf( 'lat_vec' ) except: lat_vec = None # end try sysopts = { "verbose" : self.verbose, "debug" : self.debug } input_file = options.input_name input_upot = IO( input_file, 'UPOT', "r", sysopts ) input_upot.read() ref = None if reference != None : reference_upot = FIO( reference, 'UPOT', "r", sysopts ) reference_upot.read() ref = reference_upot.handler # end if avg_cl_shift = input_upot.command( 'average', { 'atomlist' : atomlist, 'lat_vec' : lat_vec, 'origo_vec' : origo_vec, 'vacancy' : vacancy, 'reference' : ref } ) # end if print print ' Average Potential:', avg_cl_shift print