portable_rdock_pipeline/libs/adaptive/queue_manager.py

from __future__ import annotations

from dataclasses import dataclass
from typing import Dict, Iterable, List

from .state import QueueItem

VALID_STATUSES = {"active", "deprioritized", "frozen", "completed"}


@dataclass
class QueueManager:
    items: Dict[str, QueueItem]

    @classmethod
    def from_items(cls, items: Iterable[QueueItem]) -> "QueueManager":
        return cls(items={item.ligand_id: item for item in items})

    def set_status(self, ligand_id: str, status: str) -> None:
        if status not in VALID_STATUSES:
            raise ValueError(f"Invalid status: {status}")
        self.items[ligand_id].status = status

    def active_items(self) -> List[QueueItem]:
        return [item for item in self.items.values() if item.status == "active"]

    def completed_items(self) -> List[QueueItem]:
        return [item for item in self.items.values() if item.status == "completed"]

    def ordered_active(self) -> List[QueueItem]:
        return sorted(self.active_items(), key=lambda item: item.priority, reverse=True)