Esempio n. 1
0
 def _read_pitors(self, f):
     """ Read the Pi-Orbital Torsion parameters """
     self.pitors_list = PiTorsionList()
     # Eat the next 3 lines
     f.readline()
     f.readline()
     f.readline()
     line = f.readline()
     for i in xrange(self.pointers['npitors']):
         try:
             int(line[0:6])
             at1 = int(line[9:15]) - 1
             at2 = int(line[15:21]) - 1
             self.pitors_list.add(self.atom_list[at1], self.atom_list[at2],
                                  line[40:50])
         except ValueError:
             raise TinkerAnaloutError('Error parsing pi-torsion term')
         line = f.readline()