Пример #1
0
 def internas_dihe(self, conex, ndih):
     try:
         self.qt_1 = self.dihedrals
         self.dihedrals = [my.dihedros(self.cart[conex[i][0]-1], self.cart[conex[i][1]-1], \
         self.cart[conex[i][2]-1], self.cart[conex[i][3]-1],self.qt_1[i]) for i in range(ndih)]
     except AttributeError:
         self.qt_1 = [0.0 for w in range(ndih)]
         self.dihedrals = [my.dihedros(self.cart[conex[i][0]-1], self.cart[conex[i][1]-1], \
         self.cart[conex[i][2]-1], self.cart[conex[i][3]-1],self.qt_1[i]) for i in range(ndih)]