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411 lines
17 KiB
Python
411 lines
17 KiB
Python
from typing import List, Dict, Any, Optional, Union
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import networkx as nx
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import logging
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import re
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from .utils.vessel_parser import get_vessel
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from .utils.unit_parser import parse_time_input
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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"[EVAPORATE] {message}")
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def find_rotavap_device(G: nx.DiGraph, vessel: str = None) -> Optional[str]:
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"""
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在组态图中查找旋转蒸发仪设备
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Args:
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G: 设备图
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vessel: 指定的设备名称（可选）
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Returns:
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str: 找到的旋转蒸发仪设备ID，如果没找到返回None
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"""
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debug_print("🔍 开始查找旋转蒸发仪设备... 🌪️")
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# 如果指定了vessel，先检查是否存在且是旋转蒸发仪
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if vessel:
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debug_print(f"🎯 检查指定设备: {vessel} 🔧")
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if vessel in G.nodes():
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node_data = G.nodes[vessel]
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node_class = node_data.get('class', '')
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node_type = node_data.get('type', '')
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debug_print(f"📋 设备信息 {vessel}: class={node_class}, type={node_type}")
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# 检查是否为旋转蒸发仪
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if any(keyword in str(node_class).lower() for keyword in ['rotavap', 'rotary', 'evaporat']):
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debug_print(f"🎉 找到指定的旋转蒸发仪: {vessel} ✨")
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return vessel
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elif node_type == 'device':
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debug_print(f"✅ 指定设备存在，尝试直接使用: {vessel} 🔧")
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return vessel
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else:
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debug_print(f"❌ 指定的设备 {vessel} 不存在 😞")
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# 在所有设备中查找旋转蒸发仪
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debug_print("🔎 在所有设备中搜索旋转蒸发仪... 🕵️♀️")
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rotavap_candidates = []
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for node_id, node_data in G.nodes(data=True):
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node_class = node_data.get('class', '')
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node_type = node_data.get('type', '')
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# 跳过非设备节点
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if node_type != 'device':
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continue
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# 检查设备类型
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if any(keyword in str(node_class).lower() for keyword in ['rotavap', 'rotary', 'evaporat']):
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rotavap_candidates.append(node_id)
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debug_print(f"🌟 找到旋转蒸发仪候选: {node_id} (class: {node_class}) 🌪️")
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elif any(keyword in str(node_id).lower() for keyword in ['rotavap', 'rotary', 'evaporat']):
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rotavap_candidates.append(node_id)
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debug_print(f"🌟 找到旋转蒸发仪候选 (按名称): {node_id} 🌪️")
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if rotavap_candidates:
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selected = rotavap_candidates[0] # 选择第一个找到的
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debug_print(f"🎯 选择旋转蒸发仪: {selected} 🏆")
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return selected
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debug_print("😭 未找到旋转蒸发仪设备 💔")
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return None
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def find_connected_vessel(G: nx.DiGraph, rotavap_device: str) -> Optional[str]:
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"""
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查找与旋转蒸发仪连接的容器
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Args:
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G: 设备图
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rotavap_device: 旋转蒸发仪设备ID
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Returns:
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str: 连接的容器ID，如果没找到返回None
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"""
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debug_print(f"🔗 查找与 {rotavap_device} 连接的容器... 🥽")
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# 查看旋转蒸发仪的子设备
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rotavap_data = G.nodes[rotavap_device]
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children = rotavap_data.get('children', [])
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debug_print(f"👶 检查子设备: {children}")
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for child_id in children:
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if child_id in G.nodes():
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child_data = G.nodes[child_id]
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child_type = child_data.get('type', '')
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if child_type == 'container':
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debug_print(f"🎉 找到连接的容器: {child_id} 🥽✨")
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return child_id
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# 查看邻接的容器
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debug_print("🤝 检查邻接设备...")
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for neighbor in G.neighbors(rotavap_device):
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neighbor_data = G.nodes[neighbor]
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neighbor_type = neighbor_data.get('type', '')
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if neighbor_type == 'container':
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debug_print(f"🎉 找到邻接的容器: {neighbor} 🥽✨")
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return neighbor
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debug_print("😞 未找到连接的容器 💔")
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return None
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def generate_evaporate_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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pressure: float = 0.1,
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temp: float = 60.0,
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time: Union[str, float] = "180", # 🔧 修改：支持字符串时间
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stir_speed: float = 100.0,
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solvent: str = "",
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**kwargs
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) -> List[Dict[str, Any]]:
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"""
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生成蒸发操作的协议序列 - 支持单位和体积运算
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Args:
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G: 设备图
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vessel: 容器字典（从XDL传入）
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pressure: 真空度 (bar)，默认0.1
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temp: 加热温度 (°C)，默认60
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time: 蒸发时间（支持 "3 min", "180", "0.5 h" 等）
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stir_speed: 旋转速度 (RPM)，默认100
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solvent: 溶剂名称（用于参数优化）
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**kwargs: 其他参数（兼容性）
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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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debug_print("🌟" * 20)
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debug_print("🌪️ 开始生成蒸发协议（支持单位和体积运算）✨")
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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" 💨 pressure: {pressure} bar")
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debug_print(f" 🌡️ temp: {temp}°C")
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debug_print(f" ⏰ time: {time} (类型: {type(time)})")
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debug_print(f" 🌪️ stir_speed: {stir_speed} RPM")
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debug_print(f" 🧪 solvent: '{solvent}'")
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debug_print("🌟" * 20)
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# 🔧 新增：记录蒸发前的容器状态
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debug_print("🔍 记录蒸发前容器状态...")
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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"📊 蒸发前液体体积: {original_liquid_volume:.2f}mL")
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# === 步骤1: 查找旋转蒸发仪设备 ===
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debug_print("📍 步骤1: 查找旋转蒸发仪设备... 🔍")
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# 验证vessel参数
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if not vessel_id:
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debug_print("❌ vessel 参数不能为空! 😱")
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raise ValueError("vessel 参数不能为空")
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# 查找旋转蒸发仪设备
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rotavap_device = find_rotavap_device(G, vessel_id)
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if not rotavap_device:
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debug_print("💥 未找到旋转蒸发仪设备! 😭")
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raise ValueError(f"未找到旋转蒸发仪设备。请检查组态图中是否包含 class 包含 'rotavap'、'rotary' 或 'evaporat' 的设备")
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debug_print(f"🎉 成功找到旋转蒸发仪: {rotavap_device} ✨")
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# === 步骤2: 确定目标容器 ===
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debug_print("📍 步骤2: 确定目标容器... 🥽")
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target_vessel = vessel_id
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# 如果vessel就是旋转蒸发仪设备，查找连接的容器
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if vessel_id == rotavap_device:
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debug_print("🔄 vessel就是旋转蒸发仪，查找连接的容器...")
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connected_vessel = find_connected_vessel(G, rotavap_device)
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if connected_vessel:
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target_vessel = connected_vessel
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debug_print(f"✅ 使用连接的容器: {target_vessel} 🥽✨")
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else:
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debug_print(f"⚠️ 未找到连接的容器，使用设备本身: {rotavap_device} 🔧")
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target_vessel = rotavap_device
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elif vessel_id in G.nodes() and G.nodes[vessel_id].get('type') == 'container':
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debug_print(f"✅ 使用指定的容器: {vessel_id} 🥽✨")
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target_vessel = vessel_id
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else:
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debug_print(f"⚠️ 容器 '{vessel_id}' 不存在或类型不正确，使用旋转蒸发仪设备: {rotavap_device} 🔧")
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target_vessel = rotavap_device
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# === 🔧 新增：步骤3：单位解析处理 ===
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debug_print("📍 步骤3: 单位解析处理... ⚡")
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# 解析时间
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final_time = parse_time_input(time)
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debug_print(f"🎯 时间解析完成: {time} → {final_time}s ({final_time/60:.1f}分钟) ⏰✨")
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# === 步骤4: 参数验证和修正 ===
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debug_print("📍 步骤4: 参数验证和修正... 🔧")
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# 修正参数范围
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if pressure <= 0 or pressure > 1.0:
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debug_print(f"⚠️ 真空度 {pressure} bar 超出范围，修正为 0.1 bar 💨")
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pressure = 0.1
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else:
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debug_print(f"✅ 真空度 {pressure} bar 在正常范围内 💨")
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if temp < 10.0 or temp > 200.0:
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debug_print(f"⚠️ 温度 {temp}°C 超出范围，修正为 60°C 🌡️")
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temp = 60.0
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else:
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debug_print(f"✅ 温度 {temp}°C 在正常范围内 🌡️")
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if final_time <= 0:
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debug_print(f"⚠️ 时间 {final_time}s 无效，修正为 180s (3分钟) ⏰")
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final_time = 180.0
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else:
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debug_print(f"✅ 时间 {final_time}s ({final_time/60:.1f}分钟) 有效 ⏰")
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if stir_speed < 10.0 or stir_speed > 300.0:
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debug_print(f"⚠️ 旋转速度 {stir_speed} RPM 超出范围，修正为 100 RPM 🌪️")
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stir_speed = 100.0
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else:
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debug_print(f"✅ 旋转速度 {stir_speed} RPM 在正常范围内 🌪️")
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# 根据溶剂优化参数
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if solvent:
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debug_print(f"🧪 根据溶剂 '{solvent}' 优化参数... 🔬")
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solvent_lower = solvent.lower()
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if any(s in solvent_lower for s in ['water', 'aqueous', 'h2o']):
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temp = max(temp, 80.0)
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pressure = max(pressure, 0.2)
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debug_print("💧 水系溶剂：提高温度和真空度 🌡️💨")
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elif any(s in solvent_lower for s in ['ethanol', 'methanol', 'acetone']):
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temp = min(temp, 50.0)
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pressure = min(pressure, 0.05)
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debug_print("🍺 易挥发溶剂：降低温度和真空度 🌡️💨")
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elif any(s in solvent_lower for s in ['dmso', 'dmi', 'toluene']):
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temp = max(temp, 100.0)
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pressure = min(pressure, 0.01)
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debug_print("🔥 高沸点溶剂：提高温度，降低真空度 🌡️💨")
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else:
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debug_print("🧪 通用溶剂，使用标准参数 ✨")
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else:
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debug_print("🤷♀️ 未指定溶剂，使用默认参数 ✨")
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debug_print(f"🎯 最终参数: pressure={pressure} bar 💨, temp={temp}°C 🌡️, time={final_time}s ⏰, stir_speed={stir_speed} RPM 🌪️")
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# === 🔧 新增：步骤5：蒸发体积计算 ===
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debug_print("📍 步骤5: 蒸发体积计算... 📊")
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# 根据温度、真空度、时间和溶剂类型估算蒸发量
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evaporation_volume = 0.0
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if original_liquid_volume > 0:
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# 基础蒸发速率（mL/min）
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base_evap_rate = 0.5 # 基础速率
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# 温度系数（高温蒸发更快）
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temp_factor = 1.0 + (temp - 25.0) / 100.0
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# 真空系数（真空度越高蒸发越快）
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vacuum_factor = 1.0 + (1.0 - pressure) * 2.0
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# 溶剂系数
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solvent_factor = 1.0
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if solvent:
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solvent_lower = solvent.lower()
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if any(s in solvent_lower for s in ['water', 'h2o']):
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solvent_factor = 0.8 # 水蒸发较慢
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elif any(s in solvent_lower for s in ['ethanol', 'methanol', 'acetone']):
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solvent_factor = 1.5 # 易挥发溶剂蒸发快
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elif any(s in solvent_lower for s in ['dmso', 'dmi']):
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solvent_factor = 0.3 # 高沸点溶剂蒸发慢
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# 计算总蒸发量
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total_evap_rate = base_evap_rate * temp_factor * vacuum_factor * solvent_factor
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evaporation_volume = min(
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original_liquid_volume * 0.95, # 最多蒸发95%
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total_evap_rate * (final_time / 60.0) # 时间相关的蒸发量
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)
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debug_print(f"📊 蒸发量计算:")
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debug_print(f" - 基础蒸发速率: {base_evap_rate} mL/min")
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debug_print(f" - 温度系数: {temp_factor:.2f} (基于 {temp}°C)")
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debug_print(f" - 真空系数: {vacuum_factor:.2f} (基于 {pressure} bar)")
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debug_print(f" - 溶剂系数: {solvent_factor:.2f} ({solvent or '通用'})")
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debug_print(f" - 总蒸发速率: {total_evap_rate:.2f} mL/min")
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debug_print(f" - 预计蒸发量: {evaporation_volume:.2f}mL ({evaporation_volume/original_liquid_volume*100:.1f}%)")
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# === 步骤6: 生成动作序列 ===
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debug_print("📍 步骤6: 生成动作序列... 🎬")
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action_sequence = []
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# 1. 等待稳定
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debug_print(" 🔄 动作1: 添加初始等待稳定... ⏳")
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action_sequence.append({
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"action_name": "wait",
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"action_kwargs": {"time": 10}
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})
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debug_print(" ✅ 初始等待动作已添加 ⏳✨")
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# 2. 执行蒸发
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debug_print(f" 🌪️ 动作2: 执行蒸发操作...")
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debug_print(f" 🔧 设备: {rotavap_device}")
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debug_print(f" 🥽 容器: {target_vessel}")
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debug_print(f" 💨 真空度: {pressure} bar")
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debug_print(f" 🌡️ 温度: {temp}°C")
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debug_print(f" ⏰ 时间: {final_time}s ({final_time/60:.1f}分钟)")
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debug_print(f" 🌪️ 旋转速度: {stir_speed} RPM")
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evaporate_action = {
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"device_id": rotavap_device,
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"action_name": "evaporate",
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"action_kwargs": {
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"vessel": {"id": target_vessel},
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"pressure": float(pressure),
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"temp": float(temp),
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"time": float(final_time), # 🔧 强制转换为float类型
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"stir_speed": float(stir_speed),
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"solvent": str(solvent)
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}
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}
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action_sequence.append(evaporate_action)
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debug_print(" ✅ 蒸发动作已添加 🌪️✨")
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# 🔧 新增：蒸发过程中的体积变化
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debug_print(" 🔧 更新容器体积 - 蒸发过程...")
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if evaporation_volume > 0:
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new_volume = max(0.0, original_liquid_volume - evaporation_volume)
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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
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else:
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vessel["data"]["liquid_volume"] = [new_volume]
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elif isinstance(current_volume, (int, float)):
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vessel["data"]["liquid_volume"] = new_volume
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else:
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vessel["data"]["liquid_volume"] = new_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)
|
||
|
||
if isinstance(current_node_volume, list):
|
||
if len(current_node_volume) > 0:
|
||
G.nodes[vessel_id]['data']['liquid_volume'][0] = new_volume
|
||
else:
|
||
G.nodes[vessel_id]['data']['liquid_volume'] = [new_volume]
|
||
else:
|
||
G.nodes[vessel_id]['data']['liquid_volume'] = new_volume
|
||
|
||
debug_print(f" 📊 蒸发体积变化: {original_liquid_volume:.2f}mL → {new_volume:.2f}mL (-{evaporation_volume:.2f}mL)")
|
||
|
||
# 3. 蒸发后等待
|
||
debug_print(" 🔄 动作3: 添加蒸发后等待... ⏳")
|
||
action_sequence.append({
|
||
"action_name": "wait",
|
||
"action_kwargs": {"time": 10}
|
||
})
|
||
debug_print(" ✅ 蒸发后等待动作已添加 ⏳✨")
|
||
|
||
# 🔧 新增：蒸发完成后的状态报告
|
||
final_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:
|
||
final_liquid_volume = current_volume[0]
|
||
elif isinstance(current_volume, (int, float)):
|
||
final_liquid_volume = current_volume
|
||
|
||
# === 总结 ===
|
||
debug_print("🎊" * 20)
|
||
debug_print(f"🎉 蒸发协议生成完成! ✨")
|
||
debug_print(f"📊 总动作数: {len(action_sequence)} 个 📝")
|
||
debug_print(f"🌪️ 旋转蒸发仪: {rotavap_device} 🔧")
|
||
debug_print(f"🥽 目标容器: {target_vessel} 🧪")
|
||
debug_print(f"⚙️ 蒸发参数: {pressure} bar 💨, {temp}°C 🌡️, {final_time}s ⏰, {stir_speed} RPM 🌪️")
|
||
debug_print(f"⏱️ 预计总时间: {(final_time + 20)/60:.1f} 分钟 ⌛")
|
||
debug_print(f"📊 体积变化:")
|
||
debug_print(f" - 蒸发前: {original_liquid_volume:.2f}mL")
|
||
debug_print(f" - 蒸发后: {final_liquid_volume:.2f}mL")
|
||
debug_print(f" - 蒸发量: {evaporation_volume:.2f}mL ({evaporation_volume/max(original_liquid_volume, 0.01)*100:.1f}%)")
|
||
debug_print("🎊" * 20)
|
||
|
||
return action_sequence
|