from typing import List, Dict, Any import networkx as nx from .pump_protocol import generate_pump_protocol def get_vessel_liquid_volume(G: nx.DiGraph, vessel: str) -> float: """ 获取容器中的液体体积 """ if vessel not in G.nodes(): return 0.0 vessel_data = G.nodes[vessel].get('data', {}) liquids = vessel_data.get('liquid', []) total_volume = 0.0 for liquid in liquids: if isinstance(liquid, dict) and 'liquid_volume' in liquid: total_volume += liquid['liquid_volume'] return total_volume def find_rotavap_device(G: nx.DiGraph) -> str: """查找旋转蒸发仪设备""" rotavap_nodes = [node for node in G.nodes() if (G.nodes[node].get('class') or '') == 'virtual_rotavap'] if rotavap_nodes: return rotavap_nodes[0] raise ValueError("系统中未找到旋转蒸发仪设备") def find_solvent_recovery_vessel(G: nx.DiGraph) -> str: """查找溶剂回收容器""" possible_names = [ "flask_distillate", "bottle_distillate", "vessel_distillate", "distillate", "solvent_recovery", "flask_solvent_recovery", "collection_flask" ] for vessel_name in possible_names: if vessel_name in G.nodes(): return vessel_name # 如果找不到专门的回收容器，使用废液容器 waste_names = ["waste_workup", "flask_waste", "bottle_waste", "waste"] for vessel_name in waste_names: if vessel_name in G.nodes(): return vessel_name raise ValueError(f"未找到溶剂回收容器。尝试了以下名称: {possible_names + waste_names}") def generate_evaporate_protocol( G: nx.DiGraph, vessel: str, pressure: float = 0.1, temp: float = 60.0, time: float = 1800.0, stir_speed: float = 100.0 ) -> List[Dict[str, Any]]: """ 生成蒸发操作的协议序列 蒸发流程： 1. 液体转移：将待蒸发溶液从源容器转移到旋转蒸发仪 2. 蒸发操作：执行旋转蒸发 3. (可选) 溶剂回收：将冷凝的溶剂转移到回收容器 4. 残留物转移：将浓缩物从旋转蒸发仪转移回原容器或新容器 Args: G: 有向图，节点为设备和容器，边为流体管道 vessel: 包含待蒸发溶液的容器名称 pressure: 蒸发时的真空度 (bar)，默认0.1 bar temp: 蒸发时的加热温度 (°C)，默认60°C time: 蒸发时间 (秒)，默认1800秒(30分钟) stir_speed: 旋转速度 (RPM)，默认100 RPM Returns: List[Dict[str, Any]]: 蒸发操作的动作序列 Raises: ValueError: 当找不到必要的设备时抛出异常 Examples: evaporate_actions = generate_evaporate_protocol(G, "reaction_mixture", 0.05, 80.0, 3600.0) """ action_sequence = [] print(f"EVAPORATE: 开始生成蒸发协议") print(f" - 源容器: {vessel}") print(f" - 真空度: {pressure} bar") print(f" - 温度: {temp}°C") print(f" - 时间: {time}s ({time/60:.1f}分钟)") print(f" - 旋转速度: {stir_speed} RPM") # 验证源容器存在 if vessel not in G.nodes(): raise ValueError(f"源容器 '{vessel}' 不存在于系统中") # 获取源容器中的液体体积 source_volume = get_vessel_liquid_volume(G, vessel) print(f"EVAPORATE: 源容器 {vessel} 中有 {source_volume} mL 液体") # 查找旋转蒸发仪 try: rotavap_id = find_rotavap_device(G) print(f"EVAPORATE: 找到旋转蒸发仪: {rotavap_id}") except ValueError as e: raise ValueError(f"无法找到旋转蒸发仪: {str(e)}") # 查找旋转蒸发仪样品容器 rotavap_vessel = None possible_rotavap_vessels = ["rotavap_flask", "rotavap", "flask_rotavap", "evaporation_flask"] for rv in possible_rotavap_vessels: if rv in G.nodes(): rotavap_vessel = rv break if not rotavap_vessel: raise ValueError(f"未找到旋转蒸发仪样品容器。尝试了: {possible_rotavap_vessels}") print(f"EVAPORATE: 找到旋转蒸发仪样品容器: {rotavap_vessel}") # 查找溶剂回收容器 try: distillate_vessel = find_solvent_recovery_vessel(G) print(f"EVAPORATE: 找到溶剂回收容器: {distillate_vessel}") except ValueError as e: print(f"EVAPORATE: 警告 - {str(e)}") distillate_vessel = None # === 简化的体积计算策略 === if source_volume > 0: # 如果能检测到液体体积，使用实际体积的大部分 transfer_volume = min(source_volume * 0.9, 250.0) # 90%或最多250mL print(f"EVAPORATE: 检测到液体体积，将转移 {transfer_volume} mL") else: # 如果检测不到液体体积，默认转移一整瓶 250mL transfer_volume = 250.0 print(f"EVAPORATE: 未检测到液体体积，默认转移整瓶 {transfer_volume} mL") # === 第一步：将待蒸发溶液转移到旋转蒸发仪 === print(f"EVAPORATE: 将 {transfer_volume} mL 溶液从 {vessel} 转移到 {rotavap_vessel}") try: transfer_to_rotavap_actions = generate_pump_protocol( G=G, from_vessel=vessel, to_vessel=rotavap_vessel, volume=transfer_volume, flowrate=2.0, transfer_flowrate=2.0 ) action_sequence.extend(transfer_to_rotavap_actions) except Exception as e: raise ValueError(f"无法将溶液转移到旋转蒸发仪: {str(e)}") # 转移后等待 wait_action = { "action_name": "wait", "action_kwargs": {"time": 10} } action_sequence.append(wait_action) # === 第二步：执行旋转蒸发 === print(f"EVAPORATE: 执行旋转蒸发操作") evaporate_action = { "device_id": rotavap_id, "action_name": "evaporate", "action_kwargs": { "vessel": rotavap_vessel, "pressure": pressure, "temp": temp, "time": time, "stir_speed": stir_speed } } action_sequence.append(evaporate_action) # 蒸发后等待系统稳定 wait_action = { "action_name": "wait", "action_kwargs": {"time": 30} } action_sequence.append(wait_action) # === 第三步：溶剂回收（如果有回收容器）=== if distillate_vessel: print(f"EVAPORATE: 回收冷凝溶剂到 {distillate_vessel}") try: condenser_vessel = "rotavap_condenser" if condenser_vessel in G.nodes(): # 估算回收体积（约为转移体积的70% - 大部分溶剂被蒸发回收） recovery_volume = transfer_volume * 0.7 print(f"EVAPORATE: 预计回收 {recovery_volume} mL 溶剂") recovery_actions = generate_pump_protocol( G=G, from_vessel=condenser_vessel, to_vessel=distillate_vessel, volume=recovery_volume, flowrate=3.0, transfer_flowrate=3.0 ) action_sequence.extend(recovery_actions) else: print("EVAPORATE: 未找到冷凝器容器，跳过溶剂回收") except Exception as e: print(f"EVAPORATE: 溶剂回收失败: {str(e)}") # === 第四步：将浓缩物转移回原容器 === print(f"EVAPORATE: 将浓缩物从旋转蒸发仪转移回 {vessel}") try: # 估算浓缩物体积（约为转移体积的20% - 大部分溶剂已蒸发） concentrate_volume = transfer_volume * 0.2 print(f"EVAPORATE: 预计浓缩物体积 {concentrate_volume} mL") transfer_back_actions = generate_pump_protocol( G=G, from_vessel=rotavap_vessel, to_vessel=vessel, volume=concentrate_volume, flowrate=1.0, # 浓缩物可能粘稠，用较慢流速 transfer_flowrate=1.0 ) action_sequence.extend(transfer_back_actions) except Exception as e: print(f"EVAPORATE: 将浓缩物转移回容器失败: {str(e)}") # === 第五步：清洗旋转蒸发仪 === print(f"EVAPORATE: 清洗旋转蒸发仪") try: # 查找清洗溶剂 cleaning_solvent = None for solvent in ["flask_ethanol", "flask_acetone", "flask_water"]: if solvent in G.nodes(): cleaning_solvent = solvent break if cleaning_solvent and distillate_vessel: # 用固定量溶剂清洗（不依赖检测体积） cleaning_volume = 50.0 # 固定50mL清洗 print(f"EVAPORATE: 用 {cleaning_volume} mL {cleaning_solvent} 清洗") # 清洗溶剂加入 cleaning_actions = generate_pump_protocol( G=G, from_vessel=cleaning_solvent, to_vessel=rotavap_vessel, volume=cleaning_volume, flowrate=2.0, transfer_flowrate=2.0 ) action_sequence.extend(cleaning_actions) # 将清洗液转移到废液/回收容器 waste_actions = generate_pump_protocol( G=G, from_vessel=rotavap_vessel, to_vessel=distillate_vessel, # 使用回收容器作为废液 volume=cleaning_volume, flowrate=2.0, transfer_flowrate=2.0 ) action_sequence.extend(waste_actions) except Exception as e: print(f"EVAPORATE: 清洗步骤失败: {str(e)}") print(f"EVAPORATE: 生成了 {len(action_sequence)} 个动作") print(f"EVAPORATE: 蒸发协议生成完成") print(f"EVAPORATE: 总处理体积: {transfer_volume} mL") return action_sequence # 便捷函数：常用蒸发方案 - 都使用250mL标准瓶体积 def generate_quick_evaporate_protocol( G: nx.DiGraph, vessel: str, temp: float = 40.0, time: float = 900.0 # 15分钟 ) -> List[Dict[str, Any]]: """快速蒸发：低温、短时间、整瓶处理""" return generate_evaporate_protocol(G, vessel, 0.2, temp, time, 80.0) def generate_gentle_evaporate_protocol( G: nx.DiGraph, vessel: str, temp: float = 50.0, time: float = 2700.0 # 45分钟 ) -> List[Dict[str, Any]]: """温和蒸发：中等条件、较长时间、整瓶处理""" return generate_evaporate_protocol(G, vessel, 0.1, temp, time, 60.0) def generate_high_vacuum_evaporate_protocol( G: nx.DiGraph, vessel: str, temp: float = 35.0, time: float = 3600.0 # 1小时 ) -> List[Dict[str, Any]]: """高真空蒸发：低温、高真空、长时间、整瓶处理""" return generate_evaporate_protocol(G, vessel, 0.01, temp, time, 120.0) def generate_standard_evaporate_protocol( G: nx.DiGraph, vessel: str ) -> List[Dict[str, Any]]: """标准蒸发：常用参数、整瓶250mL处理""" return generate_evaporate_protocol( G=G, vessel=vessel, pressure=0.1, # 标准真空度 temp=60.0, # 适中温度 time=1800.0, # 30分钟 stir_speed=100.0 # 适中旋转速度 )