from __future__ import annotations from abc import ABC, abstractmethod import numpy as np from numpy.random import Generator from numpy.typing import ArrayLike from .helper import xyz_to_spherical, spherical_to_xyz, omega_q, draw_orientation, get_rotation_matrix class BaseMotion(ABC): def __init__(self, delta: float, eta: float, rng: Generator): self._delta = delta self._eta = eta self._rng = rng @abstractmethod def __repr__(self): pass def start(self): pass @abstractmethod def jump(self, size: int = 1) -> ArrayLike: pass class RandomJump(BaseMotion): def __repr__(self): return 'Random Jump' def jump(self, size: int = 1) -> ArrayLike: return omega_q(self._delta, self._eta, *draw_orientation(self._rng, size=size)) class TetrahedralJump(BaseMotion): def __init__(self, delta: float, eta: float, rng: Generator): super().__init__(delta, eta, rng) self._orientation = None self._start = None def __repr__(self): return 'Tetrahedral Jump' def start(self): self._orientation = self._make_tetrahedron() self._start = self._rng.choice([0, 1, 2, 3]) def _make_tetrahedron(self) -> np.ndarray: beta = np.arccos(-1/3) # tetrahedral angle 109.5 degrees sin_beta = np.sin(beta) cos_beta = np.cos(beta) # corners of a tetrahedron alpha = 2 * np.pi * self._rng.random() corners = np.array([ [0, 0, 1], [sin_beta * np.cos(alpha), sin_beta * np.sin(alpha), cos_beta], [sin_beta * np.cos(alpha+2*np.pi/3), sin_beta * np.sin(alpha+2*np.pi/3), cos_beta], [sin_beta * np.cos(alpha+4*np.pi/3), sin_beta * np.sin(alpha+4*np.pi/3), cos_beta] ]) # orientation in lab system theta0, phi0 = draw_orientation(self._rng) rot = get_rotation_matrix( corners[0], np.array(spherical_to_xyz(1., theta0, phi0)), ) orientations = np.zeros(4) for i in range(4): corner_lab = np.dot(rot, corners[i]) _, theta_i, phi_i = xyz_to_spherical(*corner_lab) orientations[i] = omega_q(self._delta, self._eta, theta_i, phi_i) return orientations def jump(self, size: int = 1) -> ArrayLike: jumps = self._rng.choice([1, 2, 3], size=size) jumps = np.cumsum(jumps) + self._start jumps %= 4 self._start = jumps[-1] return self._orientation[jumps]