python/src/rwsims/parameter.py

from __future__ import annotations

from dataclasses import dataclass, field
from itertools import product
from math import prod
from typing import Any

import numpy as np

from .distributions import BaseDistribution
from .motions import BaseMotion

__all__ = [
    'SimParameter',
    'MoleculeParameter',
    'StimEchoParameter',
    'SpectrumParameter',
    'DistParameter',
    'MotionParameter',
    'Parameter',
]


@dataclass
class SimParameter:
    seed: int | None
    num_walker: int
    t_max: float


@dataclass
class MoleculeParameter:
    delta: float
    eta: float


@dataclass
class StimEchoParameter:
    t_evo: np.ndarray
    t_mix: np.ndarray
    t_echo: float
    t_max: float = field(init=False)

    def __post_init__(self):
        self.t_max = np.max(self.t_mix) + 2 * np.max(self.t_evo) + 2*self.t_echo


@dataclass
class SpectrumParameter:
    dwell_time: float
    num_points: int
    t_echo: np.ndarray
    t_acq: np.ndarray = field(init=False)
    t_max: float = field(init=False)
    lb: float
    dampening: np.ndarray = field(init=False)

    def __post_init__(self):
        self.t_acq = np.arange(self.num_points) * self.dwell_time
        self.dampening = np.exp(-self.lb * self.t_acq)
        self.t_max = np.max(self.t_acq) + 2 * np.max(self.t_echo)


@dataclass
class DistParameter:
    dist_type: BaseDistribution
    variables: field(default_factory=dict)
    num_variables: int = 0
    iter: field(init=False) = None

    def __post_init__(self):
        self.num_variables = prod(map(len, self.variables.values()))

    def __iter__(self):
        return self

    def __next__(self) -> dict[str, Any]:
        if self.iter is None:
            self.iter = product(*self.variables.values())
        try:
            return dict(zip(self.variables.keys(), next(self.iter)))
        except StopIteration:
            self.iter = None
            raise StopIteration


@dataclass
class MotionParameter:
    model: BaseMotion
    variables: field(default_factory=dict)
    num_variables: int = 0
    iter: field(init=False) = None

    def __post_init__(self):
        self.num_variables = prod(map(len, self.variables.values()))

    def __iter__(self):
        return self

    def __next__(self) -> dict[str, Any]:
        if self.iter is None:
            self.iter = product(*self.variables.values())
        try:
            return dict(zip(self.variables.keys(), next(self.iter)))
        except StopIteration:
            self.iter = None
            raise StopIteration


@dataclass
class Parameter:
    ste: StimEchoParameter | None
    spec: SpectrumParameter | None
    sim: SimParameter
    dist: DistParameter
    motion: MotionParameter
    molecule: MoleculeParameter