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- from __future__ import annotations
- from dataclasses import dataclass
- import numpy as np
- import units_and_constants as uc
- Array = np.ndarray
- @dataclass(kw_only=True)
- class ModelParams:
- R: float | Array
- kappa: float | Array = None
- kappaR: float | Array = None
- c0: float | Array = None
- epsilon: float = 80
- temperature: float = 293
- def __post_init__(self):
- self.kappa, self.kappaR, self.c0 = screening_calculator(self.R, self.temperature, self.epsilon,
- self.kappa, self.kappaR, self.c0)
- def unravel(self) -> list[ModelParams]:
- params_list = []
- all_r = np.array([self.R]) if not isinstance(self.R, Array) else self.R
- all_kappa = np.array([self.kappa]) if not isinstance(self.kappa, Array) else self.kappa
- for r in all_r:
- for kappa in all_kappa:
- params_list.append(ModelParams(R=r, kappa=kappa))
- return params_list
- def bjerrum(temp: float, epsilon: float) -> float:
- return uc.CONSTANTS.e0 ** 2 / (4 * np.pi * epsilon * uc.CONSTANTS.epsilon0 * uc.CONSTANTS.Boltzmann * temp)
- def kappa_from_concentration(c0: float, temp: float, epsilon: float) -> float:
- return np.sqrt(8 * np.pi * bjerrum(temp, epsilon) * c0)
- def concentration_from_kappa(kappa: float, temp: float, epsilon: float):
- # TODO: what is with the units of c0 calculated here?
- return kappa ** 2 / (8 * np.pi * bjerrum(temp, epsilon))
- def screening_calculator(radius: float, temp: float, epsilon: float,
- kappa: float = None, kappaR: float = None, c0: float = None) -> (float, float, float):
- if kappa is not None:
- return kappa, kappa * radius, concentration_from_kappa(kappa, temp, epsilon)
- elif kappaR is not None:
- return kappaR / radius, kappaR, concentration_from_kappa(kappaR / radius, temp, epsilon)
- elif c0 is not None:
- kappa = kappa_from_concentration(c0, temp, epsilon)
- return kappa, kappa * radius, c0
- raise ValueError('One of the arguments kappa, kappaR or c0 should be different from None.')
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