Beispiel #1
0
 def _read_opbend(self, f):
     """ Reads the out-of-plane bending terms """
     self.oopbend_list = OutOfPlaneBendList()
     # Eat the next 3 lines
     f.readline()
     f.readline()
     f.readline()
     line = f.readline()
     for i in xrange(self.pointers['nopbend']):
         try:
             int(line[0:6])
             at1 = int(line[9:15]) - 1
             at2 = int(line[15:21]) - 1
             at3 = int(line[21:27]) - 1
             at4 = int(line[27:33]) - 1
             self.oopbend_list.add(self.atom_list[at1], self.atom_list[at2],
                                   self.atom_list[at3], self.atom_list[at4],
                                   line[42:52])
         except ValueError:
             raise TinkerAnaloutError('Error parsing out-of-plane '
                                      'bending term')
         line = f.readline()