from __future__ import annotations from abc import ABC, abstractmethod import numpy as np from numpy.random import Generator 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 @classmethod def name(cls) -> str: """ :return: Name of the actual class """ return cls.__class__.__name__ def header(self) -> str: return '' def start(self) -> None: """ Function that should be called at the beginning of a trajectory. """ pass @abstractmethod def jump(self, size: int = 1) -> 'ArrayLike': """ Array of omega_q for trajectory of length `size`. Implementation is done in subclasses. :param size: number of jumps that are processed in one go :return: Array of omega_q of length `size` """ 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 cos_theta0, phi0 = draw_orientation(self._rng) rot = get_rotation_matrix( corners[0], np.array(spherical_to_xyz(1., np.arccos(cos_theta0), phi0)), ) orientations = np.zeros(4) c = [] for i in range(4): corner_lab = np.dot(rot, corners[i]) _, theta_i, phi_i = xyz_to_spherical(*corner_lab) c.append(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] # Helper functions def xyz_to_spherical(x_in: float, y_in: float, z_in: float) -> tuple[float, float, float]: r: float = np.linalg.norm([x_in, y_in, z_in]) theta: float = np.arccos(z_in) theta += 2*np.pi theta %= 2*np.pi phi: float = np.arctan2(y_in, x_in) phi += 2*np.pi phi %= 2*np.pi return r, theta, phi def spherical_to_xyz(r: float, theta: float, phi: float) -> tuple[float, float, float]: sin_theta = np.sin(theta) return r*np.cos(phi)*sin_theta, r*np.sin(phi)*sin_theta, r*np.cos(theta) def get_rotation_matrix(vec_in: np.ndarray, vec_out: np.ndarray): rotation = np.eye(3) # rotation by angle around given axis cos_angle = np.dot(vec_in, vec_out) # check for parallel / anti-parallel vectors if cos_angle == 1: return rotation elif cos_angle == -1: return -rotation else: axis = np.cross(vec_in, vec_out) scale = np.linalg.norm(axis) axis /= scale sin_angle = scale / np.linalg.norm(vec_in) / np.linalg.norm(vec_out) v_cross = np.array([ [0, -axis[2], axis[1]], [axis[2], 0, -axis[0]], [-axis[1], axis[0], 0], ]) rotation += sin_angle * v_cross rotation += (1-cos_angle) * v_cross @ v_cross return rotation def omega_q(delta: float, eta: float, cos_theta: 'ArrayLike', phi: 'ArrayLike') -> 'ArrayLike': # sin_theta = np.sin(cos_theta) # cos_theta = np.cos(cos_theta) sin_theta_sq = 1 - cos_theta**2 return np.pi * delta * (3 * cos_theta**2 - 1 + eta * sin_theta_sq * np.cos(2*phi)) def draw_orientation(rng: Generator, size: int | None = None) -> tuple['ArrayLike', 'ArrayLike']: if size is not None: z_theta, z_phi = rng.random((2, size)) else: z_theta, z_phi = rng.random(2) cos_theta = 1 - 2 * z_theta phi = 2 * np.pi * z_phi return cos_theta, phi