"""Factory class for generating force fields"""
from glob import glob
from importlib import import_module
from inspect import isclass, isabstract, getmembers
from os.path import basename, dirname, join, isfile
from MDMC.MD.force_fields.ff import ForceField
[docs]class ForceFieldFactory:
"""
Provides a factory for creating a ``ForceField``. Any force field within
the force fields folder can be created with a string of the class name, as
long as it is a subclass of ``ForceField``.
"""
[docs] @staticmethod
def create_force_field(module_name):
"""
Returns
-------
ForceField
A ``ForceField`` specified by ``module_name``
"""
try:
module = import_module('.' + module_name, __package__)
except ImportError as error:
raise ValueError(
f'{module_name} is not a supported force field') from error
classes = getmembers(module, lambda m: (isclass(m)
and not isabstract(m)
and issubclass(m, ForceField)))
return classes[0][1]()
[docs] @staticmethod
def get_force_field_names():
"""
Get the names of available force fields
Requires all ``ForceField`` derived classes to be in modules of the same
name
Returns
-------
list
A `list` of `str` with the names of the available ``ForceField``
objects
"""
force_field_names = []
for full_module_name in glob(join(dirname(__file__), "*.py")):
if isfile(full_module_name) and full_module_name != __file__:
module_name = basename(full_module_name)
if not module_name.startswith('_') and module_name != 'ff.py':
force_field_names.append(module_name.replace('.py', ''))
return force_field_names