예제 #1
0
 def __init__(self, parm):
     _TypeList.__init__(self, parm)
     self.degree = parm.parm_data['AMOEBA_REGULAR_ANGLE_FTAB_DEGREE'][0]
     self.coeffs = parm.parm_data['AMOEBA_REGULAR_ANGLE_FTAB_COEFFS'][:]
     if len(self.coeffs) != self.degree + 1:
         raise AmoebaError('Angle degree (%d) does not make sense with %d '
                           'coefficients.' % (self.degree, len(self.coeffs)))
예제 #2
0
 def __init__(self, parm):
     _TypeList.__init__(self, parm)
     self.degree = parm.parm_data['AMOEBA_UREY_BRADLEY_BOND_FTAB_DEGREE'][0]
     self.coeffs = parm.parm_data['AMOEBA_UREY_BRADLEY_BOND_FTAB_COEFFS'][:]
     if len(self.coeffs) != self.degree + 1:
         raise AmoebaError('Urey-Bradley degree (%d) does not make sense '
                           'with %d coefficients.' %
                           (self.degree, len(self.coeffs)))