# MIT License
#
# Copyright (c) 2022-2023, Alex M. Maldonado
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"""Alchemical utilities."""
from .logger import GDMLLogger
log = GDMLLogger(__name__)
[docs]class mbeAlchemyScale:
r"""Scale many-body interactions according to an alchemical parameter."""
def __init__(self, entity_id, order, switching_func, switching_kwargs):
r"""
Parameters
----------
entity_id : :obj:`int`
Entity ID to scale interactions of.
order : :obj:`int`
Many-body order interactions to scale.
switching_func : ``callable``
Switching function that accepts ``data`` and arguments. See
:meth:`~mbgdml.switching.linear_switching` as an example.
switching_kwargs : :obj:`dict`
Arguments for the switching function (besides ``data``).
"""
self.entity_id = entity_id
self.order = order
self.switching_func = switching_func
self.switching_kwargs = switching_kwargs
[docs] def scale(self, data, **kwargs):
r"""Scale energies and forces.
Parameters
----------
data : :obj:`float` or :obj:`numpy.ndarray`
Data to scale.
kwargs
Additional arguments to pass into the switching function.
"""
return self.switching_func(data, **self.switching_kwargs, **kwargs)