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284 lines
9.7 KiB
Python
284 lines
9.7 KiB
Python
from typing import List, Dict, Any
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import networkx as nx
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from .pump_protocol import generate_pump_protocol
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def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
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"""
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查找溶剂容器，支持多种命名模式
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"""
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# 可能的溶剂容器命名模式
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possible_names = [
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f"flask_{solvent}", # flask_water, flask_ethanol
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f"bottle_{solvent}", # bottle_water, bottle_ethanol
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f"vessel_{solvent}", # vessel_water, vessel_ethanol
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f"{solvent}_flask", # water_flask, ethanol_flask
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f"{solvent}_bottle", # water_bottle, ethanol_bottle
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f"{solvent}", # 直接用溶剂名
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f"solvent_{solvent}", # solvent_water, solvent_ethanol
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]
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for vessel_name in possible_names:
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if vessel_name in G.nodes():
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return vessel_name
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raise ValueError(f"未找到溶剂 '{solvent}' 的容器。尝试了以下名称: {possible_names}")
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def find_waste_vessel(G: nx.DiGraph) -> str:
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"""
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查找废液容器
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"""
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possible_waste_names = [
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"waste_workup",
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"flask_waste",
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"bottle_waste",
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"waste",
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"waste_vessel",
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"waste_container"
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]
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for waste_name in possible_waste_names:
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if waste_name in G.nodes():
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return waste_name
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raise ValueError(f"未找到废液容器。尝试了以下名称: {possible_waste_names}")
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def find_connected_heatchill(G: nx.DiGraph, vessel: str) -> str:
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"""
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查找与指定容器相连的加热冷却设备
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"""
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# 查找所有加热冷却设备节点
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heatchill_nodes = [node for node in G.nodes()
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if (G.nodes[node].get('class') or '') == 'virtual_heatchill']
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# 检查哪个加热设备与目标容器相连（机械连接）
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for heatchill in heatchill_nodes:
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if G.has_edge(heatchill, vessel) or G.has_edge(vessel, heatchill):
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return heatchill
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# 如果没有直接连接，返回第一个可用的加热设备
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if heatchill_nodes:
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return heatchill_nodes[0]
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return None # 没有加热设备也可以工作，只是不能加热
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def generate_clean_vessel_protocol(
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G: nx.DiGraph,
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vessel: str,
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solvent: str,
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volume: float,
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temp: float,
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repeats: int = 1
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) -> List[Dict[str, Any]]:
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"""
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生成容器清洗操作的协议序列，复用 pump_protocol 的成熟算法
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清洗流程：
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1. 查找溶剂容器和废液容器
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2. 如果需要加热，启动加热设备
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3. 重复以下操作 repeats 次：
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a. 使用 pump_protocol 将溶剂从溶剂容器转移到目标容器
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b. (可选) 等待清洗作用时间
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c. 使用 pump_protocol 将清洗液从目标容器转移到废液容器
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4. 如果加热了，停止加热
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Args:
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G: 有向图，节点为设备和容器，边为流体管道
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vessel: 要清洗的容器名称
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solvent: 用于清洗的溶剂名称
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volume: 每次清洗使用的溶剂体积
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temp: 清洗时的温度
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repeats: 清洗操作的重复次数，默认为 1
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Returns:
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List[Dict[str, Any]]: 容器清洗操作的动作序列
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Raises:
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ValueError: 当找不到必要的容器或设备时抛出异常
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Examples:
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clean_protocol = generate_clean_vessel_protocol(G, "main_reactor", "water", 100.0, 60.0, 2)
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"""
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action_sequence = []
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print(f"CLEAN_VESSEL: 开始生成容器清洗协议")
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print(f" - 目标容器: {vessel}")
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print(f" - 清洗溶剂: {solvent}")
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print(f" - 清洗体积: {volume} mL")
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print(f" - 清洗温度: {temp}°C")
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print(f" - 重复次数: {repeats}")
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# 验证目标容器存在
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if vessel not in G.nodes():
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raise ValueError(f"目标容器 '{vessel}' 不存在于系统中")
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# 查找溶剂容器
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try:
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solvent_vessel = find_solvent_vessel(G, solvent)
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print(f"CLEAN_VESSEL: 找到溶剂容器: {solvent_vessel}")
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except ValueError as e:
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raise ValueError(f"无法找到溶剂容器: {str(e)}")
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# 查找废液容器
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try:
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waste_vessel = find_waste_vessel(G)
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print(f"CLEAN_VESSEL: 找到废液容器: {waste_vessel}")
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except ValueError as e:
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raise ValueError(f"无法找到废液容器: {str(e)}")
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# 查找加热设备（可选）
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heatchill_id = find_connected_heatchill(G, vessel)
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if heatchill_id:
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print(f"CLEAN_VESSEL: 找到加热设备: {heatchill_id}")
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else:
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print(f"CLEAN_VESSEL: 未找到加热设备，将在室温下清洗")
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# 第一步：如果需要加热且有加热设备，启动加热
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if temp > 25.0 and heatchill_id:
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print(f"CLEAN_VESSEL: 启动加热至 {temp}°C")
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heatchill_start_action = {
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"device_id": heatchill_id,
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"action_name": "heat_chill_start",
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"action_kwargs": {
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"vessel": vessel,
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"temp": temp,
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"purpose": f"cleaning with {solvent}"
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}
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}
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action_sequence.append(heatchill_start_action)
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# 等待温度稳定
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wait_action = {
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"action_name": "wait",
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"action_kwargs": {"time": 30} # 等待30秒让温度稳定
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}
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action_sequence.append(wait_action)
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# 第二步：重复清洗操作
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for repeat in range(repeats):
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print(f"CLEAN_VESSEL: 执行第 {repeat + 1} 次清洗")
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# 2a. 使用 pump_protocol 将溶剂转移到目标容器
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print(f"CLEAN_VESSEL: 将 {volume} mL {solvent} 转移到 {vessel}")
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try:
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# 调用成熟的 pump_protocol 算法
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add_solvent_actions = generate_pump_protocol(
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G=G,
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from_vessel=solvent_vessel,
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to_vessel=vessel,
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volume=volume,
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flowrate=2.5, # 适中的流速，避免飞溅
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transfer_flowrate=2.5
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)
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action_sequence.extend(add_solvent_actions)
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except Exception as e:
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raise ValueError(f"无法将溶剂转移到容器: {str(e)}")
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# 2b. 等待清洗作用时间（让溶剂充分清洗容器）
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cleaning_wait_time = 60 if temp > 50.0 else 30 # 高温下等待更久
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print(f"CLEAN_VESSEL: 等待清洗作用 {cleaning_wait_time} 秒")
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wait_action = {
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"action_name": "wait",
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"action_kwargs": {"time": cleaning_wait_time}
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}
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action_sequence.append(wait_action)
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# 2c. 使用 pump_protocol 将清洗液转移到废液容器
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print(f"CLEAN_VESSEL: 将清洗液从 {vessel} 转移到废液容器")
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try:
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# 调用成熟的 pump_protocol 算法
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remove_waste_actions = generate_pump_protocol(
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G=G,
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from_vessel=vessel,
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to_vessel=waste_vessel,
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volume=volume,
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flowrate=2.5, # 适中的流速
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transfer_flowrate=2.5
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)
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action_sequence.extend(remove_waste_actions)
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except Exception as e:
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raise ValueError(f"无法将清洗液转移到废液容器: {str(e)}")
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# 2d. 清洗循环间的短暂等待
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if repeat < repeats - 1: # 不是最后一次清洗
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print(f"CLEAN_VESSEL: 清洗循环间等待")
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wait_action = {
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"action_name": "wait",
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"action_kwargs": {"time": 10}
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}
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action_sequence.append(wait_action)
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# 第三步：如果加热了，停止加热
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if temp > 25.0 and heatchill_id:
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print(f"CLEAN_VESSEL: 停止加热")
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heatchill_stop_action = {
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"device_id": heatchill_id,
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"action_name": "heat_chill_stop",
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"action_kwargs": {
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"vessel": vessel
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}
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}
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action_sequence.append(heatchill_stop_action)
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print(f"CLEAN_VESSEL: 生成了 {len(action_sequence)} 个动作")
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print(f"CLEAN_VESSEL: 清洗协议生成完成")
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return action_sequence
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# 便捷函数：常用清洗方案
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def generate_quick_clean_protocol(
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G: nx.DiGraph,
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vessel: str,
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solvent: str = "water",
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volume: float = 100.0
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) -> List[Dict[str, Any]]:
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"""快速清洗：室温，单次清洗"""
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return generate_clean_vessel_protocol(G, vessel, solvent, volume, 25.0, 1)
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def generate_thorough_clean_protocol(
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G: nx.DiGraph,
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vessel: str,
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solvent: str = "water",
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volume: float = 150.0,
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temp: float = 60.0
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) -> List[Dict[str, Any]]:
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"""深度清洗：加热，多次清洗"""
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return generate_clean_vessel_protocol(G, vessel, solvent, volume, temp, 3)
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def generate_organic_clean_protocol(
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G: nx.DiGraph,
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vessel: str,
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volume: float = 100.0
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) -> List[Dict[str, Any]]:
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"""有机清洗：先用有机溶剂，再用水清洗"""
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action_sequence = []
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# 第一步：有机溶剂清洗
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try:
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organic_actions = generate_clean_vessel_protocol(
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G, vessel, "acetone", volume, 25.0, 2
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)
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action_sequence.extend(organic_actions)
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except ValueError:
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# 如果没有丙酮，尝试乙醇
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try:
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organic_actions = generate_clean_vessel_protocol(
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G, vessel, "ethanol", volume, 25.0, 2
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)
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action_sequence.extend(organic_actions)
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except ValueError:
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print("警告：未找到有机溶剂，跳过有机清洗步骤")
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# 第二步：水清洗
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water_actions = generate_clean_vessel_protocol(
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G, vessel, "water", volume, 25.0, 2
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)
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action_sequence.extend(water_actions)
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return action_sequence |