CurvatureAssembly/curvature_assembly/data_protocols.py

from __future__ import annotations
from typing import Protocol, Callable, Any
import jax.numpy as jnp
from jax_md import rigid_body

Array = jnp.ndarray


class SimulationParams(Protocol):
    """
    Interface for a container of simulation parameters, i.e. simulation parameters over which we do not
    intend to differentiate.
    """
    num: int
    density: float
    simulation_steps: int
    dt: float
    config_every: int


class InteractionParams(Protocol):
    """
    Protocol for a container of interaction parameters. Gradient of the simulation should be taken over these values.
    """

    eigvals: jnp.ndarray


class NeighborListParams(Protocol):
    """Protocol for a container of neighbor list parameters."""


class SimulationLog(Protocol):
    """Protocol class for storing data during the simulation."""

    current_len: Array

    def calculate_values(self, state, energy_fn: Callable, ellipsoid_mass: rigid_body.RigidBody, kT: float, **params):
        ...

    def update(self, *args):
        ...

    def revert_last_nsteps(self, nsteps: int):
        ...


class SimulationStateHistory(Protocol):

    coord: Array
    orient: Array
    current_len: Array

    def revert_last_nsteps(self, nsteps: int):
        ...


class SimulationAux(Protocol):
    """Dataclass for simulation auxiliary data."""
    log: SimulationLog
    state_history: SimulationStateHistory

    def reset_empty(self) -> SimulationAux:
        ...


class BpttResults(Protocol):
    cost: Array
    grad: InteractionParams


BpttSimulation = Callable[[InteractionParams, Any, SimulationAux],
                           tuple[BpttResults, SimulationAux]]