Source code for dxtb._src.param.halogen

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"""
Parametrization: Halogen
========================

Definitions for halogen binding corrections.
Currently, only GFN1-xTB's classical halogen bond correction is defined.
"""

from __future__ import annotations

from pydantic import BaseModel

__all__ = ["ClassicalHalogen", "Halogen"]




class ClassicalHalogen(BaseModel):
    """
    Representation of the classical geometry dependent halogen-bond (XB)
    correction for a parametrization.
    """

    damping: float
    """
    Damping factor of attractive contribution in Lennard-Jones-like potential.
    """

    rscale: float
    """Global scaling factor for covalent radii of AX bond."""





class Halogen(BaseModel):
    """
    Possible halogen correction parametrizations.
    """

    classical: ClassicalHalogen
    """Classical halogen-bond correction used in GFN1-xTB."""