Esempi in Python per AbstractBondType

Esempio n. 1

File: g96_bond_type.py Progetto: maaren/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              length=0.0 * units.nanometers,
              k=0.0 * units.kilojoules_per_mole * units.nanometers ** (-4),
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.length = length
     self.k = k

Esempio n. 2

File: g96_bond_type.py Progetto: mrshirts/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              length=0.0 * units.nanometers,
              k=0.0 * units.kilojoules_per_mole * units.nanometers ** (-4),
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.length = length
     self.k = k

Esempio n. 3

File: nonlinear_bond_type.py Progetto: zhul9311/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              epsilon=0.0 * units.kilojoules_per_mole,
              r0=0.0 * units.nanometers,
              lamda=0.0 * units.nanometers,
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.epsilon = epsilon
     self.r0 = r0
     self.lamda = lamda

Esempio n. 4

 def __init__(self, bondingtype1, bondingtype2, 
              length=0.0 * units.nanometers,
              D=0.0 * units.kilojoules_per_mole,
              beta=0.0 * units.nanometers ** (-1),
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.length = length
     self.D = D
     self.beta = beta

Esempio n. 5

File: quartic_bond_type.py Progetto: mrshirts/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              length=0.0 * units.nanometers,
              C2=0.0 * units.kilojoules_per_mole * units.nanometers ** (-2),
              C3=0.0 * units.kilojoules_per_mole * units.nanometers ** (-3),
              C4=0.0 * units.kilojoules_per_mole * units.nanometers ** (-4),
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.length = length
     self.C2 = C2
     self.C3 = C3
     self.C4 = C4

Esempio n. 6

File: fene_expandable_bond_type.py Progetto: mrshirts/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              k=0.0 * units.kilojoules_per_mole * units.nanometers ** (-2),
              length=0.0 * units.nanometers,
              epsilon=0.0 * units.kilojoules_per_mole,
              sigma=0.0 * units.nanometers,
              delta=0.0 * units.nanometers,
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.k = k
     self.length = length
     self.epsilon = epsilon
     self.sigma = sigma
     self.delta = delta

Esempio n. 7

File: fene_expandable_bond_type.py Progetto: maaren/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              k=0.0 * units.kilojoules_per_mole * units.nanometers ** (-2),
              length=0.0 * units.nanometers,
              epsilon=0.0 * units.kilojoules_per_mole,
              sigma=0.0 * units.nanometers,
              delta=0.0 * units.nanometers,
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.k = k
     self.length = length
     self.epsilon = epsilon
     self.sigma = sigma
     self.delta = delta

Esempio n. 8

File: quartic_breakable_bond_type.py Progetto: ctk3b/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              k=0.0 * units.kilojoules_per_mole * units.nanometers ** (-4),
              B1=0.0 * units.nanometers,
              B2=0.0 * units.nanometers,
              Rc=0.0 * units.nanometers,
              U0=0.0 * units.kilojoules_per_mole,
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.k = k
     self.B1 = B1
     self.B2 = B2
     self.Rc = Rc
     self.U0 = U0

Esempio n. 9

File: quartic_breakable_bond_type.py Progetto: zhul9311/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              k=0.0 * units.kilojoules_per_mole * units.nanometers ** (-4),
              B1=0.0 * units.nanometers,
              B2=0.0 * units.nanometers,
              Rc=0.0 * units.nanometers,
              U0=0.0 * units.kilojoules_per_mole,
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.k = k
     self.B1 = B1
     self.B2 = B2
     self.Rc = Rc
     self.U0 = U0

Esempio n. 10

File: quartic_bond_type.py Progetto: maaren/InterMol

 def __init__(self,
              bondingtype1,
              bondingtype2,
              length=0.0 * units.nanometers,
              C2=0.0 * units.kilojoules_per_mole * units.nanometers**(-2),
              C3=0.0 * units.kilojoules_per_mole * units.nanometers**(-3),
              C4=0.0 * units.kilojoules_per_mole * units.nanometers**(-4),
              order=1,
              c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)
     self.length = length
     self.C2 = C2
     self.C3 = C3
     self.C4 = C4

Esempio n. 11

File: connection_bond_type.py Progetto: mrshirts/InterMol

 def __init__(self, bondingtype1, bondingtype2, 
              order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)

Esempio n. 12

 def __init__(self, bondingtype1, bondingtype2, order=1, c=False):
     AbstractBondType.__init__(self, bondingtype1, bondingtype2, order, c)