Source code for pyretis.forcefield.factory

# -*- coding: utf-8 -*-
# Copyright (c) 2021, PyRETIS Development Team.
# Distributed under the LGPLv2.1+ License. See LICENSE for more info.
"""Define a factory for potentials."""
import logging
from pyretis.core.common import generic_factory
from pyretis.forcefield.potentials import (PairLennardJonesCut,
                                           PairLennardJonesCutnp,
                                           DoubleWellWCA,
                                           DoubleWell,
                                           RectangularWell)
logger = logging.getLogger(__name__)  # pylint: disable=invalid-name
logger.addHandler(logging.NullHandler())


__all__ = ['potential_factory']


[docs]def potential_factory(settings): """Create a potential according to the given settings. This function is included as a convenient way of setting up and selecting a potential function. Parameters ---------- settings : dict This defines how we set up and select the potential. Returns ------- out[0] : object like :py:class:`.PotentialFunction` This object represents the potential. """ potential_map = {'doublewell': {'cls': DoubleWell}, 'rectangularwell': {'cls': RectangularWell}, 'pairlennardjonescut': {'cls': PairLennardJonesCut}, 'pairlennardjonescutnp': {'cls': PairLennardJonesCutnp}, 'doublewellwca': {'cls': DoubleWellWCA}} return generic_factory(settings, potential_map, name='potential')