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390 lines
16 KiB
Python
390 lines
16 KiB
Python
import networkx as nx
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import re
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import logging
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from typing import List, Dict, Any, Tuple, Union
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from .utils.vessel_parser import get_vessel
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from .utils.unit_parser import parse_volume_input
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from .pump_protocol import generate_pump_protocol_with_rinsing
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logger = logging.getLogger(__name__)
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def debug_print(message):
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"""调试输出"""
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logger.info(f"[RECRYSTALLIZE] {message}")
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def parse_ratio(ratio_str: str) -> Tuple[float, float]:
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"""
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解析比例字符串，支持多种格式
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Args:
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ratio_str: 比例字符串（如 "1:1", "3:7", "50:50"）
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Returns:
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Tuple[float, float]: 比例元组 (ratio1, ratio2)
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"""
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debug_print(f"⚖️ 开始解析比例: '{ratio_str}' 📊")
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try:
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# 处理 "1:1", "3:7", "50:50" 等格式
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if ":" in ratio_str:
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parts = ratio_str.split(":")
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if len(parts) == 2:
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ratio1 = float(parts[0])
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ratio2 = float(parts[1])
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debug_print(f"✅ 冒号格式解析成功: {ratio1}:{ratio2} 🎯")
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return ratio1, ratio2
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# 处理 "1-1", "3-7" 等格式
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if "-" in ratio_str:
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parts = ratio_str.split("-")
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if len(parts) == 2:
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ratio1 = float(parts[0])
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ratio2 = float(parts[1])
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debug_print(f"✅ 横线格式解析成功: {ratio1}:{ratio2} 🎯")
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return ratio1, ratio2
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# 处理 "1,1", "3,7" 等格式
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if "," in ratio_str:
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parts = ratio_str.split(",")
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if len(parts) == 2:
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ratio1 = float(parts[0])
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ratio2 = float(parts[1])
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debug_print(f"✅ 逗号格式解析成功: {ratio1}:{ratio2} 🎯")
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return ratio1, ratio2
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# 默认 1:1
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debug_print(f"⚠️ 无法解析比例 '{ratio_str}'，使用默认比例 1:1 🎭")
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return 1.0, 1.0
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except ValueError:
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debug_print(f"❌ 比例解析错误 '{ratio_str}'，使用默认比例 1:1 🎭")
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return 1.0, 1.0
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def generate_recrystallize_protocol(
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G: nx.DiGraph,
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vessel: dict, # 🔧 修改：从字符串改为字典类型
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ratio: str,
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solvent1: str,
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solvent2: str,
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volume: Union[str, float], # 支持字符串和数值
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**kwargs
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) -> List[Dict[str, Any]]:
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"""
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生成重结晶协议序列 - 支持vessel字典和体积运算
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Args:
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G: 有向图，节点为容器和设备
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vessel: 目标容器字典（从XDL传入）
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ratio: 溶剂比例（如 "1:1", "3:7"）
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solvent1: 第一种溶剂名称
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solvent2: 第二种溶剂名称
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volume: 总体积（支持 "100 mL", "50", "2.5 L" 等）
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**kwargs: 其他可选参数
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Returns:
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List[Dict[str, Any]]: 动作序列
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"""
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# 🔧 核心修改：从字典中提取容器ID
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vessel_id, vessel_data = get_vessel(vessel)
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action_sequence = []
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debug_print("💎" * 20)
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debug_print("🚀 开始生成重结晶协议（支持vessel字典和体积运算）✨")
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debug_print(f"📝 输入参数:")
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debug_print(f" 🥽 vessel: {vessel} (ID: {vessel_id})")
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debug_print(f" ⚖️ 比例: {ratio}")
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debug_print(f" 🧪 溶剂1: {solvent1}")
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debug_print(f" 🧪 溶剂2: {solvent2}")
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debug_print(f" 💧 总体积: {volume} (类型: {type(volume)})")
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debug_print("💎" * 20)
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# 🔧 新增：记录重结晶前的容器状态
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debug_print("🔍 记录重结晶前容器状态...")
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original_liquid_volume = 0.0
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if "data" in vessel and "liquid_volume" in vessel["data"]:
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current_volume = vessel["data"]["liquid_volume"]
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if isinstance(current_volume, list) and len(current_volume) > 0:
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original_liquid_volume = current_volume[0]
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elif isinstance(current_volume, (int, float)):
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original_liquid_volume = current_volume
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debug_print(f"📊 重结晶前液体体积: {original_liquid_volume:.2f}mL")
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# 1. 验证目标容器存在
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debug_print("📍 步骤1: 验证目标容器... 🔧")
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if vessel_id not in G.nodes(): # 🔧 使用 vessel_id
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debug_print(f"❌ 目标容器 '{vessel_id}' 不存在于系统中! 😱")
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raise ValueError(f"目标容器 '{vessel_id}' 不存在于系统中")
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debug_print(f"✅ 目标容器 '{vessel_id}' 验证通过 🎯")
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# 2. 解析体积（支持单位）
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debug_print("📍 步骤2: 解析体积（支持单位）... 💧")
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final_volume = parse_volume_input(volume, "mL")
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debug_print(f"🎯 体积解析完成: {volume} → {final_volume}mL ✨")
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# 3. 解析比例
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debug_print("📍 步骤3: 解析比例... ⚖️")
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ratio1, ratio2 = parse_ratio(ratio)
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total_ratio = ratio1 + ratio2
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debug_print(f"🎯 比例解析完成: {ratio1}:{ratio2} (总比例: {total_ratio}) ✨")
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# 4. 计算各溶剂体积
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debug_print("📍 步骤4: 计算各溶剂体积... 🧮")
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volume1 = final_volume * (ratio1 / total_ratio)
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volume2 = final_volume * (ratio2 / total_ratio)
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debug_print(f"🧪 {solvent1} 体积: {volume1:.2f} mL ({ratio1}/{total_ratio} × {final_volume})")
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debug_print(f"🧪 {solvent2} 体积: {volume2:.2f} mL ({ratio2}/{total_ratio} × {final_volume})")
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debug_print(f"✅ 体积计算完成: 总计 {volume1 + volume2:.2f} mL 🎯")
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# 5. 查找溶剂容器
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debug_print("📍 步骤5: 查找溶剂容器... 🔍")
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try:
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debug_print(f" 🔍 查找溶剂1容器...")
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solvent1_vessel = find_solvent_vessel(G, solvent1)
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debug_print(f" 🎉 找到溶剂1容器: {solvent1_vessel} ✨")
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except ValueError as e:
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debug_print(f" ❌ 溶剂1容器查找失败: {str(e)} 😭")
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raise ValueError(f"无法找到溶剂1 '{solvent1}': {str(e)}")
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try:
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debug_print(f" 🔍 查找溶剂2容器...")
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solvent2_vessel = find_solvent_vessel(G, solvent2)
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debug_print(f" 🎉 找到溶剂2容器: {solvent2_vessel} ✨")
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except ValueError as e:
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debug_print(f" ❌ 溶剂2容器查找失败: {str(e)} 😭")
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raise ValueError(f"无法找到溶剂2 '{solvent2}': {str(e)}")
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# 6. 验证路径存在
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debug_print("📍 步骤6: 验证传输路径... 🛤️")
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try:
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path1 = nx.shortest_path(G, source=solvent1_vessel, target=vessel_id) # 🔧 使用 vessel_id
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debug_print(f" 🛤️ 溶剂1路径: {' → '.join(path1)} ✅")
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except nx.NetworkXNoPath:
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debug_print(f" ❌ 溶剂1路径不可达: {solvent1_vessel} → {vessel_id} 😞")
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raise ValueError(f"从溶剂1容器 '{solvent1_vessel}' 到目标容器 '{vessel_id}' 没有可用路径")
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try:
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path2 = nx.shortest_path(G, source=solvent2_vessel, target=vessel_id) # 🔧 使用 vessel_id
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debug_print(f" 🛤️ 溶剂2路径: {' → '.join(path2)} ✅")
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except nx.NetworkXNoPath:
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debug_print(f" ❌ 溶剂2路径不可达: {solvent2_vessel} → {vessel_id} 😞")
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raise ValueError(f"从溶剂2容器 '{solvent2_vessel}' 到目标容器 '{vessel_id}' 没有可用路径")
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# 7. 添加第一种溶剂
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debug_print("📍 步骤7: 添加第一种溶剂... 🧪")
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debug_print(f" 🚰 开始添加溶剂1: {solvent1} ({volume1:.2f} mL)")
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try:
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pump_actions1 = generate_pump_protocol_with_rinsing(
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G=G,
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from_vessel=solvent1_vessel,
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to_vessel=vessel_id, # 🔧 使用 vessel_id
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volume=volume1, # 使用解析后的体积
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amount="",
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time=0.0,
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viscous=False,
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rinsing_solvent="", # 重结晶不需要清洗
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rinsing_volume=0.0,
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rinsing_repeats=0,
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solid=False,
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flowrate=2.0, # 正常流速
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transfer_flowrate=0.5
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)
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action_sequence.extend(pump_actions1)
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debug_print(f" ✅ 溶剂1泵送动作已添加: {len(pump_actions1)} 个动作 🚰✨")
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except Exception as e:
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debug_print(f" ❌ 溶剂1泵协议生成失败: {str(e)} 😭")
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raise ValueError(f"生成溶剂1泵协议时出错: {str(e)}")
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# 🔧 新增：更新容器体积 - 添加溶剂1后
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debug_print(" 🔧 更新容器体积 - 添加溶剂1后...")
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new_volume_after_solvent1 = original_liquid_volume + volume1
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# 更新vessel字典中的体积
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if "data" in vessel and "liquid_volume" in vessel["data"]:
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current_volume = vessel["data"]["liquid_volume"]
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if isinstance(current_volume, list):
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if len(current_volume) > 0:
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vessel["data"]["liquid_volume"][0] = new_volume_after_solvent1
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else:
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vessel["data"]["liquid_volume"] = [new_volume_after_solvent1]
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else:
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vessel["data"]["liquid_volume"] = new_volume_after_solvent1
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# 同时更新图中的容器数据
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if vessel_id in G.nodes():
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if 'data' not in G.nodes[vessel_id]:
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G.nodes[vessel_id]['data'] = {}
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vessel_node_data = G.nodes[vessel_id]['data']
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current_node_volume = vessel_node_data.get('liquid_volume', 0.0)
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if isinstance(current_node_volume, list):
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if len(current_node_volume) > 0:
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G.nodes[vessel_id]['data']['liquid_volume'][0] = new_volume_after_solvent1
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = [new_volume_after_solvent1]
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = new_volume_after_solvent1
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debug_print(f" 📊 体积更新: {original_liquid_volume:.2f}mL + {volume1:.2f}mL = {new_volume_after_solvent1:.2f}mL")
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# 8. 等待溶剂1稳定
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debug_print(" ⏳ 添加溶剂1稳定等待...")
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action_sequence.append({
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"action_name": "wait",
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"action_kwargs": {
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"time": 5.0, # 缩短等待时间
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"description": f"等待溶剂1 {solvent1} 稳定"
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}
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})
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debug_print(" ✅ 溶剂1稳定等待已添加 ⏰✨")
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# 9. 添加第二种溶剂
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debug_print("📍 步骤8: 添加第二种溶剂... 🧪")
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debug_print(f" 🚰 开始添加溶剂2: {solvent2} ({volume2:.2f} mL)")
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try:
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pump_actions2 = generate_pump_protocol_with_rinsing(
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G=G,
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from_vessel=solvent2_vessel,
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to_vessel=vessel_id, # 🔧 使用 vessel_id
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volume=volume2, # 使用解析后的体积
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amount="",
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time=0.0,
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viscous=False,
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rinsing_solvent="", # 重结晶不需要清洗
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rinsing_volume=0.0,
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rinsing_repeats=0,
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solid=False,
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flowrate=2.0, # 正常流速
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transfer_flowrate=0.5
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)
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action_sequence.extend(pump_actions2)
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debug_print(f" ✅ 溶剂2泵送动作已添加: {len(pump_actions2)} 个动作 🚰✨")
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except Exception as e:
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debug_print(f" ❌ 溶剂2泵协议生成失败: {str(e)} 😭")
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raise ValueError(f"生成溶剂2泵协议时出错: {str(e)}")
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# 🔧 新增：更新容器体积 - 添加溶剂2后
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debug_print(" 🔧 更新容器体积 - 添加溶剂2后...")
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final_liquid_volume = new_volume_after_solvent1 + volume2
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# 更新vessel字典中的体积
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if "data" in vessel and "liquid_volume" in vessel["data"]:
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current_volume = vessel["data"]["liquid_volume"]
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if isinstance(current_volume, list):
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if len(current_volume) > 0:
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vessel["data"]["liquid_volume"][0] = final_liquid_volume
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else:
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vessel["data"]["liquid_volume"] = [final_liquid_volume]
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else:
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vessel["data"]["liquid_volume"] = final_liquid_volume
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# 同时更新图中的容器数据
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if vessel_id in G.nodes():
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if 'data' not in G.nodes[vessel_id]:
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G.nodes[vessel_id]['data'] = {}
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vessel_node_data = G.nodes[vessel_id]['data']
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current_node_volume = vessel_node_data.get('liquid_volume', 0.0)
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if isinstance(current_node_volume, list):
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if len(current_node_volume) > 0:
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G.nodes[vessel_id]['data']['liquid_volume'][0] = final_liquid_volume
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = [final_liquid_volume]
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = final_liquid_volume
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debug_print(f" 📊 最终体积: {new_volume_after_solvent1:.2f}mL + {volume2:.2f}mL = {final_liquid_volume:.2f}mL")
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# 10. 等待溶剂2稳定
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debug_print(" ⏳ 添加溶剂2稳定等待...")
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action_sequence.append({
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"action_name": "wait",
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"action_kwargs": {
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"time": 5.0, # 缩短等待时间
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"description": f"等待溶剂2 {solvent2} 稳定"
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}
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})
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debug_print(" ✅ 溶剂2稳定等待已添加 ⏰✨")
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# 11. 等待重结晶完成
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debug_print("📍 步骤9: 等待重结晶完成... 💎")
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# 模拟运行时间优化
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debug_print(" ⏱️ 检查模拟运行时间限制...")
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original_crystallize_time = 600.0 # 原始重结晶时间
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simulation_time_limit = 60.0 # 模拟运行时间限制：60秒
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final_crystallize_time = min(original_crystallize_time, simulation_time_limit)
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if original_crystallize_time > simulation_time_limit:
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debug_print(f" 🎮 模拟运行优化: {original_crystallize_time}s → {final_crystallize_time}s ⚡")
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debug_print(f" 📊 时间缩短: {original_crystallize_time/60:.1f}分钟 → {final_crystallize_time/60:.1f}分钟 🚀")
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else:
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debug_print(f" ✅ 时间在限制内: {final_crystallize_time}s 保持不变 🎯")
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action_sequence.append({
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"action_name": "wait",
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"action_kwargs": {
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"time": final_crystallize_time,
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"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 "")
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}
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})
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debug_print(f" ✅ 重结晶等待已添加: {final_crystallize_time}s 💎✨")
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# 显示时间调整信息
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if original_crystallize_time != final_crystallize_time:
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debug_print(f" 🎭 模拟优化说明: 原计划 {original_crystallize_time/60:.1f}分钟，实际模拟 {final_crystallize_time/60:.1f}分钟 ⚡")
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# 总结
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debug_print("💎" * 20)
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debug_print(f"🎉 重结晶协议生成完成! ✨")
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debug_print(f"📊 总动作数: {len(action_sequence)} 个")
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debug_print(f"🥽 目标容器: {vessel_id}")
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debug_print(f"💧 总体积变化:")
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debug_print(f" - 原始体积: {original_liquid_volume:.2f}mL")
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debug_print(f" - 添加溶剂: {final_volume:.2f}mL")
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debug_print(f" - 最终体积: {final_liquid_volume:.2f}mL")
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debug_print(f"⚖️ 溶剂比例: {solvent1}:{solvent2} = {ratio1}:{ratio2}")
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debug_print(f"🧪 溶剂1: {solvent1} ({volume1:.2f}mL)")
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debug_print(f"🧪 溶剂2: {solvent2} ({volume2:.2f}mL)")
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debug_print(f"⏱️ 预计总时间: {(final_crystallize_time + 10)/60:.1f} 分钟 ⌛")
|
||
debug_print("💎" * 20)
|
||
|
||
return action_sequence
|
||
|
||
|
||
# 测试函数
|
||
def test_recrystallize_protocol():
|
||
"""测试重结晶协议"""
|
||
debug_print("🧪 === RECRYSTALLIZE PROTOCOL 测试 === ✨")
|
||
|
||
# 测试体积解析
|
||
debug_print("💧 测试体积解析...")
|
||
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")
|
||
|
||
# 测试比例解析
|
||
debug_print("⚖️ 测试比例解析...")
|
||
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() |