Source code for intermol.forces.buckingham_nonbonded_type

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)