import simtk.unit as units
from intermol.decorators import accepts_compatible_units
from abstract_pair_type import AbstractPairType
[docs]class LjqCPairType(AbstractPairType):
__slots__ = ['qi', 'qj', 'C6', 'C12', 'scaleLJ', 'scaleQQ', 'long']
@accepts_compatible_units(None, None,
qi=units.elementary_charge,
qj=units.elementary_charge,
C6=units.kilojoules_per_mole * units.nanometers ** (6),
C12=units.kilojoules_per_mole * units.nanometers ** (12),
scaleLJ=None,
scaleQQ=None,
long=None)
def __init__(self, bondingtype1, bondingtype2,
qi=0.0 * units.elementary_charge,
qj=0.0 * units.elementary_charge,
C6=0.0 * units.kilojoules_per_mole * units.nanometers ** (6),
C12=0.0 * units.kilojoules_per_mole * units.nanometers ** (12),
scaleLJ=None, scaleQQ=None, long=False):
AbstractPairType.__init__(self, bondingtype1, bondingtype2, scaleLJ, scaleQQ, long)
self.qi = qi
self.qj = qj
self.C6 = C6
self.C12 = C12
[docs]class LjqCPair(LjqCPairType):
"""
stub documentation
"""
def __init__(self, atom1, atom2, bondingtype1=None, bondingtype2=None,
qi=0.0 * units.elementary_charge,
qj=0.0 * units.elementary_charge,
C6=0.0 * units.kilojoules_per_mole * units.nanometers ** (6),
C12=0.0 * units.kilojoules_per_mole * units.nanometers ** (12),
scaleLJ=None, scaleQQ=None, long=False):
self.atom1 = atom1
self.atom2 = atom2
LjqCPairType.__init__(self, bondingtype1, bondingtype2,
qi=qi,
qj=qj,
C6=C6,
C12=C12,
scaleLJ=scaleLJ, scaleQQ=scaleQQ, long=long)