import networkx as nx import re import logging from typing import List, Dict, Any, Tuple, Union from .utils.vessel_parser import get_vessel, find_solvent_vessel from .utils.unit_parser import parse_volume_input from .utils.logger_util import debug_print from .pump_protocol import generate_pump_protocol_with_rinsing logger = logging.getLogger(__name__) def parse_ratio(ratio_str: str) -> Tuple[float, float]: """ 解析比例字符串，支持多种格式 Args: ratio_str: 比例字符串（如 "1:1", "3:7", "50:50"） Returns: Tuple[float, float]: 比例元组 (ratio1, ratio2) """ try: if ":" in ratio_str: parts = ratio_str.split(":") if len(parts) == 2: ratio1 = float(parts[0]) ratio2 = float(parts[1]) return ratio1, ratio2 if "-" in ratio_str: parts = ratio_str.split("-") if len(parts) == 2: ratio1 = float(parts[0]) ratio2 = float(parts[1]) return ratio1, ratio2 if "," in ratio_str: parts = ratio_str.split(",") if len(parts) == 2: ratio1 = float(parts[0]) ratio2 = float(parts[1]) return ratio1, ratio2 debug_print(f"无法解析比例 '{ratio_str}'，使用默认比例 1:1") return 1.0, 1.0 except ValueError: debug_print(f"比例解析错误 '{ratio_str}'，使用默认比例 1:1") return 1.0, 1.0 def generate_recrystallize_protocol( G: nx.DiGraph, vessel: dict, ratio: str, solvent1: str, solvent2: str, volume: Union[str, float], **kwargs ) -> List[Dict[str, Any]]: """ 生成重结晶协议序列 - 支持vessel字典和体积运算 Args: G: 有向图，节点为容器和设备 vessel: 目标容器字典（从XDL传入） ratio: 溶剂比例（如 "1:1", "3:7"） solvent1: 第一种溶剂名称 solvent2: 第二种溶剂名称 volume: 总体积（支持 "100 mL", "50", "2.5 L" 等） **kwargs: 其他可选参数 Returns: List[Dict[str, Any]]: 动作序列 """ vessel_id, vessel_data = get_vessel(vessel) action_sequence = [] debug_print(f"开始生成重结晶协议: vessel={vessel_id}, ratio={ratio}, solvent1={solvent1}, solvent2={solvent2}, volume={volume}") # 记录重结晶前的容器状态 original_liquid_volume = 0.0 if "data" in vessel and "liquid_volume" in vessel["data"]: current_volume = vessel["data"]["liquid_volume"] if isinstance(current_volume, list) and len(current_volume) > 0: original_liquid_volume = current_volume[0] elif isinstance(current_volume, (int, float)): original_liquid_volume = current_volume # 1. 验证目标容器存在 if vessel_id not in G.nodes(): raise ValueError(f"目标容器 '{vessel_id}' 不存在于系统中") # 2. 解析体积（支持单位） final_volume = parse_volume_input(volume, "mL") debug_print(f"体积解析: {volume} -> {final_volume}mL") # 3. 解析比例 ratio1, ratio2 = parse_ratio(ratio) total_ratio = ratio1 + ratio2 # 4. 计算各溶剂体积 volume1 = final_volume * (ratio1 / total_ratio) volume2 = final_volume * (ratio2 / total_ratio) debug_print(f"溶剂体积: {solvent1}={volume1:.2f}mL, {solvent2}={volume2:.2f}mL") # 5. 查找溶剂容器 try: solvent1_vessel = find_solvent_vessel(G, solvent1) except ValueError as e: raise ValueError(f"无法找到溶剂1 '{solvent1}': {str(e)}") try: solvent2_vessel = find_solvent_vessel(G, solvent2) except ValueError as e: raise ValueError(f"无法找到溶剂2 '{solvent2}': {str(e)}") # 6. 验证路径存在 try: path1 = nx.shortest_path(G, source=solvent1_vessel, target=vessel_id) except nx.NetworkXNoPath: raise ValueError(f"从溶剂1容器 '{solvent1_vessel}' 到目标容器 '{vessel_id}' 没有可用路径") try: path2 = nx.shortest_path(G, source=solvent2_vessel, target=vessel_id) except nx.NetworkXNoPath: raise ValueError(f"从溶剂2容器 '{solvent2_vessel}' 到目标容器 '{vessel_id}' 没有可用路径") # 7. 添加第一种溶剂 try: pump_actions1 = generate_pump_protocol_with_rinsing( G=G, from_vessel=solvent1_vessel, to_vessel=vessel_id, volume=volume1, amount="", time=0.0, viscous=False, rinsing_solvent="", rinsing_volume=0.0, rinsing_repeats=0, solid=False, flowrate=2.0, transfer_flowrate=0.5 ) action_sequence.extend(pump_actions1) except Exception as e: raise ValueError(f"生成溶剂1泵协议时出错: {str(e)}") # 更新容器体积 - 添加溶剂1后 new_volume_after_solvent1 = original_liquid_volume + volume1 if "data" in vessel and "liquid_volume" in vessel["data"]: current_volume = vessel["data"]["liquid_volume"] if isinstance(current_volume, list): if len(current_volume) > 0: vessel["data"]["liquid_volume"][0] = new_volume_after_solvent1 else: vessel["data"]["liquid_volume"] = [new_volume_after_solvent1] else: vessel["data"]["liquid_volume"] = new_volume_after_solvent1 if vessel_id in G.nodes(): if 'data' not in G.nodes[vessel_id]: G.nodes[vessel_id]['data'] = {} vessel_node_data = G.nodes[vessel_id]['data'] current_node_volume = vessel_node_data.get('liquid_volume', 0.0) if isinstance(current_node_volume, list): if len(current_node_volume) > 0: G.nodes[vessel_id]['data']['liquid_volume'][0] = new_volume_after_solvent1 else: G.nodes[vessel_id]['data']['liquid_volume'] = [new_volume_after_solvent1] else: G.nodes[vessel_id]['data']['liquid_volume'] = new_volume_after_solvent1 # 8. 等待溶剂1稳定 action_sequence.append({ "action_name": "wait", "action_kwargs": { "time": 5.0, "description": f"等待溶剂1 {solvent1} 稳定" } }) # 9. 添加第二种溶剂 try: pump_actions2 = generate_pump_protocol_with_rinsing( G=G, from_vessel=solvent2_vessel, to_vessel=vessel_id, volume=volume2, amount="", time=0.0, viscous=False, rinsing_solvent="", rinsing_volume=0.0, rinsing_repeats=0, solid=False, flowrate=2.0, transfer_flowrate=0.5 ) action_sequence.extend(pump_actions2) except Exception as e: raise ValueError(f"生成溶剂2泵协议时出错: {str(e)}") # 更新容器体积 - 添加溶剂2后 final_liquid_volume = new_volume_after_solvent1 + volume2 if "data" in vessel and "liquid_volume" in vessel["data"]: current_volume = vessel["data"]["liquid_volume"] if isinstance(current_volume, list): if len(current_volume) > 0: vessel["data"]["liquid_volume"][0] = final_liquid_volume else: vessel["data"]["liquid_volume"] = [final_liquid_volume] else: vessel["data"]["liquid_volume"] = final_liquid_volume if vessel_id in G.nodes(): if 'data' not in G.nodes[vessel_id]: G.nodes[vessel_id]['data'] = {} vessel_node_data = G.nodes[vessel_id]['data'] current_node_volume = vessel_node_data.get('liquid_volume', 0.0) if isinstance(current_node_volume, list): if len(current_node_volume) > 0: G.nodes[vessel_id]['data']['liquid_volume'][0] = final_liquid_volume else: G.nodes[vessel_id]['data']['liquid_volume'] = [final_liquid_volume] else: G.nodes[vessel_id]['data']['liquid_volume'] = final_liquid_volume # 10. 等待溶剂2稳定 action_sequence.append({ "action_name": "wait", "action_kwargs": { "time": 5.0, "description": f"等待溶剂2 {solvent2} 稳定" } }) # 11. 等待重结晶完成 original_crystallize_time = 600.0 simulation_time_limit = 60.0 final_crystallize_time = min(original_crystallize_time, simulation_time_limit) if original_crystallize_time > simulation_time_limit: debug_print(f"模拟运行优化: {original_crystallize_time}s -> {final_crystallize_time}s") action_sequence.append({ "action_name": "wait", "action_kwargs": { "time": final_crystallize_time, "description": f"等待重结晶完成（{solvent1}:{solvent2} = {ratio}，总体积 {final_volume}mL）" + (f" (模拟时间)" if original_crystallize_time != final_crystallize_time else "") } }) debug_print(f"重结晶协议生成完成: {len(action_sequence)} 个动作, 容器={vessel_id}, 体积变化: {original_liquid_volume:.2f} -> {final_liquid_volume:.2f}mL") return action_sequence # 测试函数 def test_recrystallize_protocol(): """测试重结晶协议""" debug_print("=== RECRYSTALLIZE PROTOCOL 测试 ===") test_volumes = ["100 mL", "2.5 L", "500", "50.5", "?", "invalid"] for vol in test_volumes: parsed = parse_volume_input(vol) debug_print(f"体积 '{vol}' -> {parsed}mL") test_ratios = ["1:1", "3:7", "50:50", "1-1", "2,8", "invalid"] for ratio in test_ratios: r1, r2 = parse_ratio(ratio) debug_print(f"比例 '{ratio}' -> {r1}:{r2}") debug_print("测试完成") if __name__ == "__main__": test_recrystallize_protocol()