"""
MDSuite: A Zincwarecode package.
License
-------
This program and the accompanying materials are made available under the terms
of the Eclipse Public License v2.0 which accompanies this distribution, and is
available at https://www.eclipse.org/legal/epl-v20.html
SPDX-License-Identifier: EPL-2.0
Copyright Contributors to the Zincwarecode Project.
Contact Information
-------------------
email: zincwarecode@gmail.com
github: https://github.com/zincware
web: https://zincwarecode.com/
Citation
--------
If you use this module please cite us with:
Summary
-------
"""
from __future__ import annotations
from typing import TYPE_CHECKING
if TYPE_CHECKING:
from mdsuite import Experiment
[docs]class RunModule:
"""Run a calculator from the experiment class.
Notes
-----
This class is a helper to convert the dictionary of possible computations
"dict_classes_computations" into attributes of the `experiment.run_computation`
helper class.
"""
def __init__(self, parent, module_dict, **kwargs):
"""Initialize the attributes
Parameters
----------
parent: Experiment
the experiment to be passed to the calculator afterwards
module_dict: dict
A dictionary containing all the modules / calculators / Time series
operations with their names as keys
kwargs:
Additional parameters to be passed to the module_dict.
"""
self.parent: Experiment = parent
self._kwargs = kwargs
self._module_dict = module_dict
for key in self._module_dict:
self.__setattr__(key, self._module_dict[key])
def __getattribute__(self, item):
"""Call via function
You can call the computation via a function and autocompletion
>>> self.run.EinsteinDiffusionCoefficients(plot=True).
Returns
-------
Instantiated calculator class with added experiment that can be called.
"""
if item.startswith("_"):
# handle private functions
return super().__getattribute__(item)
try:
class_compute = self._module_dict[item]
except KeyError:
return super().__getattribute__(item)
return class_compute(experiment=self.parent, **self._kwargs)