Files
Uni-Lab-OS/unilabos/compile/recrystallize_protocol.py
Junhan Chang a66369e2c3 Cleanup registry to be easy-understanding (#76)
* delete deprecated mock devices

* rename categories

* combine chromatographic devices

* rename rviz simulation nodes

* organic virtual devices

* parse vessel_id

* run registry completion before merge

---------

Co-authored-by: Xuwznln <18435084+Xuwznln@users.noreply.github.com>
2025-08-03 11:21:37 +08:00

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import networkx as nx
import re
import logging
from typing import List, Dict, Any, Tuple, Union
from .utils.vessel_parser import get_vessel
from .pump_protocol import generate_pump_protocol_with_rinsing
logger = logging.getLogger(__name__)
def debug_print(message):
"""调试输出"""
print(f"💎 [RECRYSTALLIZE] {message}", flush=True)
logger.info(f"[RECRYSTALLIZE] {message}")
def parse_volume_with_units(volume_input: Union[str, float, int], default_unit: str = "mL") -> float:
"""
解析带单位的体积输入
Args:
volume_input: 体积输入(如 "100 mL", "2.5 L", "500", "?", 100.0
default_unit: 默认单位(默认为毫升)
Returns:
float: 体积(毫升)
"""
if not volume_input:
debug_print("⚠️ 体积输入为空,返回 0.0mL 📦")
return 0.0
# 处理数值输入
if isinstance(volume_input, (int, float)):
result = float(volume_input)
debug_print(f"🔢 数值体积输入: {volume_input}{result}mL默认单位💧")
return result
# 处理字符串输入
volume_str = str(volume_input).lower().strip()
debug_print(f"🔍 解析体积字符串: '{volume_str}' 📝")
# 处理特殊值
if volume_str in ['?', 'unknown', 'tbd', 'to be determined']:
default_volume = 50.0 # 50mL默认值
debug_print(f"❓ 检测到未知体积,使用默认值: {default_volume}mL 🎯")
return default_volume
# 如果是纯数字,使用默认单位
try:
value = float(volume_str)
if default_unit.lower() in ["ml", "milliliter"]:
result = value
elif default_unit.lower() in ["l", "liter"]:
result = value * 1000.0
elif default_unit.lower() in ["μl", "ul", "microliter"]:
result = value / 1000.0
else:
result = value # 默认mL
debug_print(f"🔢 纯数字输入: {volume_str}{result}mL单位: {default_unit})📏")
return result
except ValueError:
pass
# 移除空格并提取数字和单位
volume_clean = re.sub(r'\s+', '', volume_str)
# 匹配数字和单位的正则表达式
match = re.match(r'([0-9]*\.?[0-9]+)\s*(ml|l|μl|ul|microliter|milliliter|liter)?', volume_clean)
if not match:
debug_print(f"⚠️ 无法解析体积: '{volume_str}',使用默认值: 50mL 🎯")
return 50.0
value = float(match.group(1))
unit = match.group(2) or default_unit.lower()
# 转换为毫升
if unit in ['l', 'liter']:
volume = value * 1000.0 # L -> mL
debug_print(f"📏 升转毫升: {value}L → {volume}mL 💧")
elif unit in ['μl', 'ul', 'microliter']:
volume = value / 1000.0 # μL -> mL
debug_print(f"📏 微升转毫升: {value}μL → {volume}mL 💧")
else: # ml, milliliter 或默认
volume = value # 已经是mL
debug_print(f"📏 毫升单位: {value}mL → {volume}mL 💧")
debug_print(f"✅ 体积解析完成: '{volume_str}'{volume}mL ✨")
return volume
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)
"""
debug_print(f"⚖️ 开始解析比例: '{ratio_str}' 📊")
try:
# 处理 "1:1", "3:7", "50:50" 等格式
if ":" in ratio_str:
parts = ratio_str.split(":")
if len(parts) == 2:
ratio1 = float(parts[0])
ratio2 = float(parts[1])
debug_print(f"✅ 冒号格式解析成功: {ratio1}:{ratio2} 🎯")
return ratio1, ratio2
# 处理 "1-1", "3-7" 等格式
if "-" in ratio_str:
parts = ratio_str.split("-")
if len(parts) == 2:
ratio1 = float(parts[0])
ratio2 = float(parts[1])
debug_print(f"✅ 横线格式解析成功: {ratio1}:{ratio2} 🎯")
return ratio1, ratio2
# 处理 "1,1", "3,7" 等格式
if "," in ratio_str:
parts = ratio_str.split(",")
if len(parts) == 2:
ratio1 = float(parts[0])
ratio2 = float(parts[1])
debug_print(f"✅ 逗号格式解析成功: {ratio1}:{ratio2} 🎯")
return ratio1, ratio2
# 默认 1:1
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 find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
"""
查找溶剂容器
Args:
G: 网络图
solvent: 溶剂名称
Returns:
str: 溶剂容器ID
"""
debug_print(f"🔍 正在查找溶剂 '{solvent}' 的容器... 🧪")
# 构建可能的容器名称
possible_names = [
f"flask_{solvent}",
f"bottle_{solvent}",
f"reagent_{solvent}",
f"reagent_bottle_{solvent}",
f"{solvent}_flask",
f"{solvent}_bottle",
f"{solvent}",
f"vessel_{solvent}",
]
debug_print(f"📋 候选容器名称: {possible_names[:3]}... (共{len(possible_names)}个) 📝")
# 第一步:通过容器名称匹配
debug_print(" 🎯 步骤1: 精确名称匹配...")
for vessel_name in possible_names:
if vessel_name in G.nodes():
debug_print(f" 🎉 通过名称匹配找到容器: {vessel_name}")
return vessel_name
# 第二步通过模糊匹配节点ID和名称
debug_print(" 🔍 步骤2: 模糊名称匹配...")
for node_id in G.nodes():
if G.nodes[node_id].get('type') == 'container':
node_name = G.nodes[node_id].get('name', '').lower()
if solvent.lower() in node_id.lower() or solvent.lower() in node_name:
debug_print(f" 🎉 通过模糊匹配找到容器: {node_id} (名称: {node_name}) ✨")
return node_id
# 第三步:通过配置中的试剂信息匹配
debug_print(" 🧪 步骤3: 配置试剂信息匹配...")
for node_id in G.nodes():
if G.nodes[node_id].get('type') == 'container':
# 检查 config 中的 reagent 字段
node_config = G.nodes[node_id].get('config', {})
config_reagent = node_config.get('reagent', '').lower()
if config_reagent and solvent.lower() == config_reagent:
debug_print(f" 🎉 通过config.reagent匹配找到容器: {node_id} (试剂: {config_reagent}) ✨")
return node_id
# 第四步:通过数据中的试剂信息匹配
debug_print(" 🧪 步骤4: 数据试剂信息匹配...")
for node_id in G.nodes():
if G.nodes[node_id].get('type') == 'container':
vessel_data = G.nodes[node_id].get('data', {})
# 检查 data 中的 reagent_name 字段
reagent_name = vessel_data.get('reagent_name', '').lower()
if reagent_name and solvent.lower() == reagent_name:
debug_print(f" 🎉 通过data.reagent_name匹配找到容器: {node_id} (试剂: {reagent_name}) ✨")
return node_id
# 检查 data 中的液体信息
liquids = vessel_data.get('liquid', [])
for liquid in liquids:
if isinstance(liquid, dict):
liquid_type = (liquid.get('liquid_type') or liquid.get('name', '')).lower()
if solvent.lower() in liquid_type:
debug_print(f" 🎉 通过液体类型匹配找到容器: {node_id} (液体类型: {liquid_type}) ✨")
return node_id
# 第五步:部分匹配(如果前面都没找到)
debug_print(" 🔍 步骤5: 部分匹配...")
for node_id in G.nodes():
if G.nodes[node_id].get('type') == 'container':
node_config = G.nodes[node_id].get('config', {})
node_data = G.nodes[node_id].get('data', {})
node_name = G.nodes[node_id].get('name', '').lower()
config_reagent = node_config.get('reagent', '').lower()
data_reagent = node_data.get('reagent_name', '').lower()
# 检查是否包含溶剂名称
if (solvent.lower() in config_reagent or
solvent.lower() in data_reagent or
solvent.lower() in node_name or
solvent.lower() in node_id.lower()):
debug_print(f" 🎉 通过部分匹配找到容器: {node_id}")
debug_print(f" - 节点名称: {node_name}")
debug_print(f" - 配置试剂: {config_reagent}")
debug_print(f" - 数据试剂: {data_reagent}")
return node_id
# 调试信息:列出所有容器
debug_print(" 🔎 调试信息:列出所有容器...")
container_list = []
for node_id in G.nodes():
if G.nodes[node_id].get('type') == 'container':
node_config = G.nodes[node_id].get('config', {})
node_data = G.nodes[node_id].get('data', {})
node_name = G.nodes[node_id].get('name', '')
container_info = {
'id': node_id,
'name': node_name,
'config_reagent': node_config.get('reagent', ''),
'data_reagent': node_data.get('reagent_name', '')
}
container_list.append(container_info)
debug_print(f" - 容器: {node_id}, 名称: {node_name}, config试剂: {node_config.get('reagent', '')}, data试剂: {node_data.get('reagent_name', '')}")
debug_print(f"❌ 找不到溶剂 '{solvent}' 对应的容器 😭")
debug_print(f"🔍 查找的溶剂: '{solvent}' (小写: '{solvent.lower()}')")
debug_print(f"📊 总共发现 {len(container_list)} 个容器")
raise ValueError(f"找不到溶剂 '{solvent}' 对应的容器")
def generate_recrystallize_protocol(
G: nx.DiGraph,
vessel: dict, # 🔧 修改:从字符串改为字典类型
ratio: str,
solvent1: str,
solvent2: str,
volume: Union[str, float], # 支持字符串和数值
**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
"""
# 🔧 核心修改从字典中提取容器ID
vessel_id, vessel_data = get_vessel(vessel)
action_sequence = []
debug_print("💎" * 20)
debug_print("🚀 开始生成重结晶协议支持vessel字典和体积运算")
debug_print(f"📝 输入参数:")
debug_print(f" 🥽 vessel: {vessel} (ID: {vessel_id})")
debug_print(f" ⚖️ 比例: {ratio}")
debug_print(f" 🧪 溶剂1: {solvent1}")
debug_print(f" 🧪 溶剂2: {solvent2}")
debug_print(f" 💧 总体积: {volume} (类型: {type(volume)})")
debug_print("💎" * 20)
# 🔧 新增:记录重结晶前的容器状态
debug_print("🔍 记录重结晶前容器状态...")
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
debug_print(f"📊 重结晶前液体体积: {original_liquid_volume:.2f}mL")
# 1. 验证目标容器存在
debug_print("📍 步骤1: 验证目标容器... 🔧")
if vessel_id not in G.nodes(): # 🔧 使用 vessel_id
debug_print(f"❌ 目标容器 '{vessel_id}' 不存在于系统中! 😱")
raise ValueError(f"目标容器 '{vessel_id}' 不存在于系统中")
debug_print(f"✅ 目标容器 '{vessel_id}' 验证通过 🎯")
# 2. 解析体积(支持单位)
debug_print("📍 步骤2: 解析体积(支持单位)... 💧")
final_volume = parse_volume_with_units(volume, "mL")
debug_print(f"🎯 体积解析完成: {volume}{final_volume}mL ✨")
# 3. 解析比例
debug_print("📍 步骤3: 解析比例... ⚖️")
ratio1, ratio2 = parse_ratio(ratio)
total_ratio = ratio1 + ratio2
debug_print(f"🎯 比例解析完成: {ratio1}:{ratio2} (总比例: {total_ratio}) ✨")
# 4. 计算各溶剂体积
debug_print("📍 步骤4: 计算各溶剂体积... 🧮")
volume1 = final_volume * (ratio1 / total_ratio)
volume2 = final_volume * (ratio2 / total_ratio)
debug_print(f"🧪 {solvent1} 体积: {volume1:.2f} mL ({ratio1}/{total_ratio} × {final_volume})")
debug_print(f"🧪 {solvent2} 体积: {volume2:.2f} mL ({ratio2}/{total_ratio} × {final_volume})")
debug_print(f"✅ 体积计算完成: 总计 {volume1 + volume2:.2f} mL 🎯")
# 5. 查找溶剂容器
debug_print("📍 步骤5: 查找溶剂容器... 🔍")
try:
debug_print(f" 🔍 查找溶剂1容器...")
solvent1_vessel = find_solvent_vessel(G, solvent1)
debug_print(f" 🎉 找到溶剂1容器: {solvent1_vessel}")
except ValueError as e:
debug_print(f" ❌ 溶剂1容器查找失败: {str(e)} 😭")
raise ValueError(f"无法找到溶剂1 '{solvent1}': {str(e)}")
try:
debug_print(f" 🔍 查找溶剂2容器...")
solvent2_vessel = find_solvent_vessel(G, solvent2)
debug_print(f" 🎉 找到溶剂2容器: {solvent2_vessel}")
except ValueError as e:
debug_print(f" ❌ 溶剂2容器查找失败: {str(e)} 😭")
raise ValueError(f"无法找到溶剂2 '{solvent2}': {str(e)}")
# 6. 验证路径存在
debug_print("📍 步骤6: 验证传输路径... 🛤️")
try:
path1 = nx.shortest_path(G, source=solvent1_vessel, target=vessel_id) # 🔧 使用 vessel_id
debug_print(f" 🛤️ 溶剂1路径: {''.join(path1)}")
except nx.NetworkXNoPath:
debug_print(f" ❌ 溶剂1路径不可达: {solvent1_vessel}{vessel_id} 😞")
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) # 🔧 使用 vessel_id
debug_print(f" 🛤️ 溶剂2路径: {''.join(path2)}")
except nx.NetworkXNoPath:
debug_print(f" ❌ 溶剂2路径不可达: {solvent2_vessel}{vessel_id} 😞")
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
debug_print("📍 步骤7: 添加第一种溶剂... 🧪")
debug_print(f" 🚰 开始添加溶剂1: {solvent1} ({volume1:.2f} mL)")
try:
pump_actions1 = generate_pump_protocol_with_rinsing(
G=G,
from_vessel=solvent1_vessel,
to_vessel=vessel_id, # 🔧 使用 vessel_id
volume=volume1, # 使用解析后的体积
amount="",
time=0.0,
viscous=False,
rinsing_solvent="", # 重结晶不需要清洗
rinsing_volume=0.0,
rinsing_repeats=0,
solid=False,
flowrate=2.0, # 正常流速
transfer_flowrate=0.5
)
action_sequence.extend(pump_actions1)
debug_print(f" ✅ 溶剂1泵送动作已添加: {len(pump_actions1)} 个动作 🚰✨")
except Exception as e:
debug_print(f" ❌ 溶剂1泵协议生成失败: {str(e)} 😭")
raise ValueError(f"生成溶剂1泵协议时出错: {str(e)}")
# 🔧 新增:更新容器体积 - 添加溶剂1后
debug_print(" 🔧 更新容器体积 - 添加溶剂1后...")
new_volume_after_solvent1 = original_liquid_volume + volume1
# 更新vessel字典中的体积
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
# 同时更新图中的容器数据
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
debug_print(f" 📊 体积更新: {original_liquid_volume:.2f}mL + {volume1:.2f}mL = {new_volume_after_solvent1:.2f}mL")
# 8. 等待溶剂1稳定
debug_print(" ⏳ 添加溶剂1稳定等待...")
action_sequence.append({
"action_name": "wait",
"action_kwargs": {
"time": 5.0, # 缩短等待时间
"description": f"等待溶剂1 {solvent1} 稳定"
}
})
debug_print(" ✅ 溶剂1稳定等待已添加 ⏰✨")
# 9. 添加第二种溶剂
debug_print("📍 步骤8: 添加第二种溶剂... 🧪")
debug_print(f" 🚰 开始添加溶剂2: {solvent2} ({volume2:.2f} mL)")
try:
pump_actions2 = generate_pump_protocol_with_rinsing(
G=G,
from_vessel=solvent2_vessel,
to_vessel=vessel_id, # 🔧 使用 vessel_id
volume=volume2, # 使用解析后的体积
amount="",
time=0.0,
viscous=False,
rinsing_solvent="", # 重结晶不需要清洗
rinsing_volume=0.0,
rinsing_repeats=0,
solid=False,
flowrate=2.0, # 正常流速
transfer_flowrate=0.5
)
action_sequence.extend(pump_actions2)
debug_print(f" ✅ 溶剂2泵送动作已添加: {len(pump_actions2)} 个动作 🚰✨")
except Exception as e:
debug_print(f" ❌ 溶剂2泵协议生成失败: {str(e)} 😭")
raise ValueError(f"生成溶剂2泵协议时出错: {str(e)}")
# 🔧 新增:更新容器体积 - 添加溶剂2后
debug_print(" 🔧 更新容器体积 - 添加溶剂2后...")
final_liquid_volume = new_volume_after_solvent1 + volume2
# 更新vessel字典中的体积
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
# 同时更新图中的容器数据
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
debug_print(f" 📊 最终体积: {new_volume_after_solvent1:.2f}mL + {volume2:.2f}mL = {final_liquid_volume:.2f}mL")
# 10. 等待溶剂2稳定
debug_print(" ⏳ 添加溶剂2稳定等待...")
action_sequence.append({
"action_name": "wait",
"action_kwargs": {
"time": 5.0, # 缩短等待时间
"description": f"等待溶剂2 {solvent2} 稳定"
}
})
debug_print(" ✅ 溶剂2稳定等待已添加 ⏰✨")
# 11. 等待重结晶完成
debug_print("📍 步骤9: 等待重结晶完成... 💎")
# 模拟运行时间优化
debug_print(" ⏱️ 检查模拟运行时间限制...")
original_crystallize_time = 600.0 # 原始重结晶时间
simulation_time_limit = 60.0 # 模拟运行时间限制60秒
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 ⚡")
debug_print(f" 📊 时间缩短: {original_crystallize_time/60:.1f}分钟 → {final_crystallize_time/60:.1f}分钟 🚀")
else:
debug_print(f" ✅ 时间在限制内: {final_crystallize_time}s 保持不变 🎯")
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" ✅ 重结晶等待已添加: {final_crystallize_time}s 💎✨")
# 显示时间调整信息
if original_crystallize_time != final_crystallize_time:
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 ⚡")
# 总结
debug_print("💎" * 20)
debug_print(f"🎉 重结晶协议生成完成! ✨")
debug_print(f"📊 总动作数: {len(action_sequence)}")
debug_print(f"🥽 目标容器: {vessel_id}")
debug_print(f"💧 总体积变化:")
debug_print(f" - 原始体积: {original_liquid_volume:.2f}mL")
debug_print(f" - 添加溶剂: {final_volume:.2f}mL")
debug_print(f" - 最终体积: {final_liquid_volume:.2f}mL")
debug_print(f"⚖️ 溶剂比例: {solvent1}:{solvent2} = {ratio1}:{ratio2}")
debug_print(f"🧪 溶剂1: {solvent1} ({volume1:.2f}mL)")
debug_print(f"🧪 溶剂2: {solvent2} ({volume2:.2f}mL)")
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_with_units(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()