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c289d87 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 | 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))
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