ABCIndex.py

r"""
References
    * :cite:`furtula_atom-bond_2016`
"""

import numpy as np

from ._base import Descriptor
from ._graph_matrix import DistanceMatrix


__all__ = ('ABCIndex', 'ABCGGIndex',)


class ABCIndexBase(Descriptor):
    __slots__ = ()

    @classmethod
    def preset(cls):
        yield cls()

    explicit_hydrogens = False

    def as_key(self):
        return self.__class__, ()

    def __str__(self):
        return self.__class__.__name__[:-5]

    rtype = float


class ABCIndex(ABCIndexBase):
    r"""atom-bond connectivity indez descriptor.
    """
    __slots__ = ()

    @staticmethod
    def _each_bond(bond):
        du = bond.GetBeginAtom().GetDegree()
        dv = bond.GetEndAtom().GetDegree()

        return np.sqrt((du + dv - 2.0) / (du * dv))

    def calculate(self):
        return np.float(
            np.sum(
                self._each_bond(bond)
                for bond in self.mol.GetBonds()
            )
        )


class ABCGGIndex(ABCIndexBase):
    r"""Graovac-Ghorbani atom-bond connectivity index descriptor.
    """
    __slots__ = ()

    def dependencies(self):
        return {'D': DistanceMatrix(self.explicit_hydrogens)}

    @staticmethod
    def _each_bond(bond, D):
        u = bond.GetBeginAtomIdx()
        v = bond.GetEndAtomIdx()

        nu = np.sum(D[u, :] < D[v, :])
        nv = np.sum(D[v, :] < D[u, :])

        return np.sqrt((nu + nv - 2.0) / (nu * nv))

    def calculate(self, D):
        return np.float(
            np.sum(
                self._each_bond(bond, D)
                for bond in self.mol.GetBonds()
            )
        )