Source code for pyretis.forcefield.potential

# -*- coding: utf-8 -*-
# Copyright (c) 2023, PyRETIS Development Team.
# Distributed under the LGPLv2.1+ License. See LICENSE for more info.
"""Define the class for a generic potential function.

This module defines the generic class for potential functions.
This class is sub-classed in all potential functions.

Important classes defined here

PotentialFunction (:py:class:`.PotentialFunction`)
    A class for representing generic potential functions.
import logging
logger = logging.getLogger(__name__)  # pylint: disable=invalid-name

__all__ = ['PotentialFunction']

[docs]class PotentialFunction: """Base class for a generic potential function. Generic class for potential functions. Attributes ---------- desc : string Short description of the potential. dim : int Represents the spatial dimensionality of the potential. params : dict The parameters for the potential. This dict defines, on initiation, the parameters the potential will handle and store. """
[docs] def __init__(self, dim=1, desc=''): """Initialise the potential. Parameters ---------- dim : int, optional Represents the dimensionality. desc : string, optional Description of the potential function. Used to print out information about the potential. """ self.dim = dim self.desc = desc self.params = {}
[docs] def set_parameters(self, parameters): """Update all parameters. Input is assumed to be a dict.""" for key in parameters: if key in self.params: self.params[key] = parameters[key] else: msg = 'Could not find "{}" in parameters. Ignoring!' msg = msg.format(key) logger.warning(msg) self.check_parameters()
[docs] def check_parameters(self): """Check the consistency of the parameters. Returns ------- out : boolean True if the check(s) pass. """ if not self.params: logger.warning('No parameters are set for the potential') return False return True
[docs] def __str__(self): """Return the string description of the potential.""" msg = [f'Potential: {self.desc}'] strinfo = '{}: {}' for key in sorted(self.params): msg.append(strinfo.format(key, self.params[key])) return '\n'.join(msg)