from typing import Union
from abc import ABC
from ase import Atoms
from ase.units import kB
from .mc_evaluator import MCEvaluator, construct_evaluator
__all__ = ("BaseMC",)
[docs]class BaseMC(ABC):
"""Base Monte Carlo Class.
Initializes the internal atoms and evaluator objects.
Args:
system (Union[Atoms, MCEvaluator]): Either an ASE Atoms object
with an attached calculator, or a pre-initialized
:class:`~clease.montecarlo.mc_evaluator.MCEvaluator`
object.
temp (float): Temperature of Monte Carlo simulation in Kelvin
"""
def __init__(self, system: Union[Atoms, MCEvaluator], temp: float):
self.evaluator = system
self.temperature = temp
@property
def evaluator(self) -> MCEvaluator:
"""The internal evaluator object.
:getter: Returns the internal
:class:`~clease.montecarlo.mc_evaluator.MCEvaluator` object.
:setter: Sets the internal evaluator object. Can either accept an
atoms object, or a pre-initialized evaluator object.
See ``system`` in the docstring of the class constructor.
:type: :class:`~clease.montecarlo.mc_evaluator.MCEvaluator`
"""
return self._evaluator
@evaluator.setter
def evaluator(self, value: Union[Atoms, MCEvaluator]) -> None:
"""Set the evaluator object. If the value is an Atoms object,
the evaluator is created on basis of the attached calculator object.
"""
self._evaluator = construct_evaluator(value)
@property
def atoms(self) -> Atoms:
"""The internal Atoms object.
:type: :class:`ase.atoms.Atoms`
"""
return self.evaluator.atoms
def _get_temperature(self) -> float:
"""Retrieve the temperature of the MC."""
return self._temperature
def _set_temperature(self, value: float) -> None:
"""Set the internal temperature."""
self._temperature = value # pylint: disable=attribute-defined-outside-init
self.kT = value * kB # pylint: disable=attribute-defined-outside-init
self._on_temp_change()
def _on_temp_change(self) -> None:
"""An MC object may choose to make adjustments after a temperature change,
by subclassing and adjusting this method."""
# Ensure that changing the temperature triggers the correct responses.
temperature = property(
_get_temperature,
_set_temperature,
doc="""
Property for getting and setting the temperature of the MC object.
:type: float
""",
)
# For backwards compatibility, alias the "temperature" as "T" as well
T = property(
_get_temperature,
_set_temperature,
doc="""
Alias for the temperature variable.
This variable name is deprecated in favor of :py:attr:`~temperature`.
:type: float
""",
)