import simtk.unit as units
from intermol.decorators import accepts_compatible_units
from abstract_nonbonded_type import AbstractNonbondedType
[docs]class BuckinghamNonbondedType(AbstractNonbondedType):
__slots__ = ['a', 'b', 'C6', 'type']
@accepts_compatible_units(None, None,
a=units.kilojoules_per_mole,
b=units.nanometers ** (-1),
C6=units.kilojoules_per_mole * units.nanometers ** (6),
type=None)
def __init__(self, bondingtype1, bondingtype2,
a=0.0 * units.kilojoules_per_mole,
b=0.0 * units.nanometers ** (-1),
C6=0.0 * units.kilojoules_per_mole * units.nanometers ** (6),
type=False):
AbstractNonbondedType.__init__(self, bondingtype1, bondingtype2, type)
self.a = a
self.b = b
self.C6 = C6
[docs]class BuckinghamNonbonded(BuckinghamNonbondedType):
"""
stub documentation
"""
def __init__(self, atom1, atom2, bondingtype1=None, bondingtype2=None,
a=0.0 * units.kilojoules_per_mole,
b=0.0 * units.nanometers ** (-1),
C6=0.0 * units.kilojoules_per_mole * units.nanometers ** (6),
type=False):
self.atom1 = atom1
self.atom2 = atom2
BuckinghamNonbondedType.__init__(self, bondingtype1, bondingtype2,
a=a,
b=b,
C6=C6,
type=type)