| from __future__ import annotations |
|
|
| from dataclasses import asdict, dataclass, field |
| from pathlib import Path |
| from typing import Any, Dict, List |
|
|
| import json |
|
|
|
|
| @dataclass |
| class QueueItem: |
| ligand_id: str |
| status: str = "active" |
| priority: float = 0.0 |
| hypercluster_id: int = -1 |
| cluster_id: int = -1 |
| times_selected: int = 0 |
| last_score: float | None = None |
|
|
|
|
| @dataclass |
| class SchedulerState: |
| queue: List[QueueItem] = field(default_factory=list) |
| batch_history: List[Dict[str, Any]] = field(default_factory=list) |
| round_idx: int = 0 |
|
|
| def to_dict(self) -> Dict[str, Any]: |
| return { |
| "queue": [asdict(item) for item in self.queue], |
| "batch_history": self.batch_history, |
| "round_idx": self.round_idx, |
| } |
|
|
| @classmethod |
| def from_dict(cls, payload: Dict[str, Any]) -> "SchedulerState": |
| queue = [QueueItem(**item) for item in payload.get("queue", [])] |
| return cls(queue=queue, batch_history=payload.get("batch_history", []), round_idx=int(payload.get("round_idx", 0))) |
|
|
| def save(self, path: str | Path) -> Path: |
| target = Path(path) |
| target.parent.mkdir(parents=True, exist_ok=True) |
| with target.open("w", encoding="utf-8") as handle: |
| json.dump(self.to_dict(), handle, indent=2) |
| return target |
|
|
| @classmethod |
| def load(cls, path: str | Path) -> "SchedulerState": |
| source = Path(path) |
| with source.open("r", encoding="utf-8") as handle: |
| return cls.from_dict(json.load(handle)) |
|
|
