def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, xi=0.0 * units.degrees, k=0.0 * units.kilojoules_per_mole * units.radians **(-2), improper=False): AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper) self.xi = xi self.k = k
def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, theta=0.0 * units.degrees, k=0.0 * units.kilojoules_per_mole, improper=False): AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper) self.theta = theta self.k = k
def __init__( self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, phi=0.0 * units.degrees, fc0=0.0 * units.kilojoules_per_mole, fc1=0.0 * units.kilojoules_per_mole, fc2=0.0 * units.kilojoules_per_mole, fc3=0.0 * units.kilojoules_per_mole, fc4=0.0 * units.kilojoules_per_mole, fc5=0.0 * units.kilojoules_per_mole, fc6=0.0 * units.kilojoules_per_mole, improper=False, ): AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper) self.phi = phi self.fc0 = fc0 self.fc1 = fc1 self.fc2 = fc2 self.fc3 = fc3 self.fc4 = fc4 self.fc5 = fc5 self.fc6 = fc6
def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, phi=0.0 * units.degrees, k=0.0 * units.kilojoules_per_mole, multiplicity=0.0 * units.dimensionless, weight=0.0 * units.dimensionless, improper=False): AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper) self.phi = phi self.k = k self.multiplicity = multiplicity self.weight = weight
def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, a0=0.0 * units.kilojoules_per_mole, a1=0.0 * units.kilojoules_per_mole, a2=0.0 * units.kilojoules_per_mole, a3=0.0 * units.kilojoules_per_mole, a4=0.0 * units.kilojoules_per_mole, improper=False): AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper) self.a0 = a0 self.a1 = a1 self.a2 = a2 self.a3 = a3 self.a4 = a4
def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, c1=0.0 * units.kilojoules_per_mole, c2=0.0 * units.kilojoules_per_mole, c3=0.0 * units.kilojoules_per_mole, c4=0.0 * units.kilojoules_per_mole, c5=0.0 * units.kilojoules_per_mole, improper=False): AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper) self.c1 = c1 self.c2 = c2 self.c3 = c3 self.c4 = c4 self.c5 = c5
def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, C0=0.0 * units.kilojoules_per_mole, C1=0.0 * units.kilojoules_per_mole, C2=0.0 * units.kilojoules_per_mole, C3=0.0 * units.kilojoules_per_mole, C4=0.0 * units.kilojoules_per_mole, C5=0.0 * units.kilojoules_per_mole, C6=0.0 * units.kilojoules_per_mole, improper=False): AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper) self.C0 = C0 self.C1 = C1 self.C2 = C2 self.C3 = C3 self.C4 = C4 self.C5 = C5 self.C6 = C6
def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, phi=0.0 * units.degrees, fc0=0.0 * units.kilojoules_per_mole, fc1=0.0 * units.kilojoules_per_mole, fc2=0.0 * units.kilojoules_per_mole, fc3=0.0 * units.kilojoules_per_mole, fc4=0.0 * units.kilojoules_per_mole, fc5=0.0 * units.kilojoules_per_mole, fc6=0.0 * units.kilojoules_per_mole, improper=False): AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper) self.phi = phi self.fc0 = fc0 self.fc1 = fc1 self.fc2 = fc2 self.fc3 = fc3 self.fc4 = fc4 self.fc5 = fc5 self.fc6 = fc6