Exemplos de AbstractAngleType em Python

Exemplo n.º 1

Arquivo: urey_bradley_noharm_angle_type.py Projeto: mrshirts/InterMol

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, 
              r=0.0 * units.nanometers,
              kUB=0.0 * units.kilojoules_per_mole * units.nanometers ** (-2),
              c=False):
     AbstractAngleType.__init__(self, bondingtype1, bondingtype2, bondingtype3, c)
     self.r = r
     self.kUB = kUB

Exemplo n.º 2

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, 
              theta=0.0 * units.degrees,
              k=0.0 * units.kilojoules_per_mole,
              c=False):
     AbstractAngleType.__init__(self, bondingtype1, bondingtype2, bondingtype3, c)
     self.theta = theta
     self.k = k

Exemplo n.º 3

Arquivo: cross_bond_bond_angle_type.py Projeto: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, 
              r1=0.0 * units.nanometers,
              r2=0.0 * units.nanometers,
              k=0.0 * units.kilojoules_per_mole * units.nanometers ** (-2),
              c=False):
     AbstractAngleType.__init__(self, bondingtype1, bondingtype2, bondingtype3, c)
     self.r1 = r1
     self.r2 = r2
     self.k = k

Exemplo n.º 4

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, 
              r1=0.0 * units.nanometers,
              r2=0.0 * units.nanometers,
              k=0.0 * units.kilojoules_per_mole * units.nanometers ** (-2),
              c=False):
     AbstractAngleType.__init__(self, bondingtype1, bondingtype2, bondingtype3, c)
     self.r1 = r1
     self.r2 = r2
     self.k = k

Exemplo n.º 5

 def __init__(self,
              bondingtype1,
              bondingtype2,
              bondingtype3,
              r=0.0 * units.nanometers,
              kUB=0.0 * units.kilojoules_per_mole * units.nanometers**(-2),
              c=False):
     AbstractAngleType.__init__(self, bondingtype1, bondingtype2,
                                bondingtype3, c)
     self.r = r
     self.kUB = kUB

Exemplo n.º 6

Arquivo: urey_bradley_angle_type.py Projeto: maaren/InterMol

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, 
              theta=0.0 * units.degrees,
              k=0.0 * units.kilojoules_per_mole * units.radians ** (-2),
              r=0.0 * units.nanometers,
              kUB=0.0 * units.kilojoules_per_mole * units.nanometers ** (-2),
              c=False):
     AbstractAngleType.__init__(self, bondingtype1, bondingtype2, bondingtype3, c)
     self.theta = theta
     self.k = k
     self.r = r
     self.kUB = kUB

Exemplo n.º 7

Arquivo: quartic_angle_type.py Projeto: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, bondingtype3, 
              theta=0.0 * units.degrees,
              C0=0.0 * units.kilojoules_per_mole,
              C1=0.0 * units.kilojoules_per_mole * units.radians ** (-1),
              C2=0.0 * units.kilojoules_per_mole * units.radians ** (-2),
              C3=0.0 * units.kilojoules_per_mole * units.radians ** (-3),
              C4=0.0 * units.kilojoules_per_mole * units.radians ** (-4),
              c=False):
     AbstractAngleType.__init__(self, bondingtype1, bondingtype2, bondingtype3, c)
     self.theta = theta
     self.C0 = C0
     self.C1 = C1
     self.C2 = C2
     self.C3 = C3
     self.C4 = C4

Exemplo n.º 8

Arquivo: quartic_angle_type.py Projeto: zhul9311/InterMol

 def __init__(self,
              bondingtype1,
              bondingtype2,
              bondingtype3,
              theta=0.0 * units.degrees,
              C0=0.0 * units.kilojoules_per_mole,
              C1=0.0 * units.kilojoules_per_mole * units.radians**(-1),
              C2=0.0 * units.kilojoules_per_mole * units.radians**(-2),
              C3=0.0 * units.kilojoules_per_mole * units.radians**(-3),
              C4=0.0 * units.kilojoules_per_mole * units.radians**(-4),
              c=False):
     AbstractAngleType.__init__(self, bondingtype1, bondingtype2,
                                bondingtype3, c)
     self.theta = theta
     self.C0 = C0
     self.C1 = C1
     self.C2 = C2
     self.C3 = C3
     self.C4 = C4