Source code for intermol.forces.improper_harmonic_dihedral_type

import simtk.unit as units

from intermol.decorators import accepts_compatible_units
from abstract_dihedral_type import AbstractDihedralType


class ImproperHarmonicDihedralType(AbstractDihedralType):
    __slots__ = ['xi', 'k', 'improper']

    @accepts_compatible_units(None, None, None, None, 
                              xi=units.degrees,
                              k=units.kilojoules_per_mole * units.radians **(-2),
                              improper=None)
    def __init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, 
                 xi=0.0 * units.degrees,
                 k=0.0 * units.kilojoules_per_mole * units.radians **(-2),
                 improper=False):
        AbstractDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, improper)
        self.xi = xi
        self.k = k


class ImproperHarmonicDihedral(ImproperHarmonicDihedralType):
    """
    stub documentation
    """
    def __init__(self, atom1, atom2, atom3, atom4, bondingtype1=None, bondingtype2=None, bondingtype3=None, bondingtype4=None, 
                 xi=0.0 * units.degrees,
                 k=0.0 * units.kilojoules_per_mole * units.radians **(-2),
                 improper=False):
        self.atom1 = atom1
        self.atom2 = atom2
        self.atom3 = atom3
        self.atom4 = atom4
        ImproperHarmonicDihedralType.__init__(self, bondingtype1, bondingtype2, bondingtype3, bondingtype4, 
                xi=xi,
                k=k,
                improper=improper)