Source code for intermol.forces.urey_bradley_angle_type

import simtk.unit as units

from intermol.decorators import accepts_compatible_units
from abstract_angle_type import AbstractAngleType


[docs]class UreyBradleyAngleType(AbstractAngleType): __slots__ = ['theta', 'k', 'r', 'kUB', 'c'] @accepts_compatible_units(None, None, None, theta=units.degrees, k=units.kilojoules_per_mole * units.radians ** (-2), r=units.nanometers, kUB=units.kilojoules_per_mole * units.nanometers ** (-2), c=None) 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
[docs]class UreyBradleyAngle(UreyBradleyAngleType): """ stub documentation """ def __init__(self, atom1, atom2, atom3, bondingtype1=None, bondingtype2=None, bondingtype3=None, 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): self.atom1 = atom1 self.atom2 = atom2 self.atom3 = atom3 UreyBradleyAngleType.__init__(self, bondingtype1, bondingtype2, bondingtype3, theta=theta, k=k, r=r, kUB=kUB, c=c)