open_pub/Uni-Lab-OS
1
0
Fork 0
mirror of https://github.com/deepmodeling/Uni-Lab-OS synced 2026-03-26 23:13:13 +00:00
Code Issues Packages Projects Releases Wiki Activity

refactor: 14个协议编译器去重精简，删除死代码

Browse Source 
- 统一debug_print为共享import，移除14个本地定义
- 移除重复工具函数（find_connected_stirrer, get_vessel_liquid_volume等）
- 精简装饰性日志（emoji分隔线、进度提示），保留关键决策点
- 删除evacuateandrefill_protocol_old.py死代码
- 涉及文件：add, adjustph, clean_vessel, dissolve, dry, evacuateandrefill,
  evaporate, filter, pump, recrystallize, reset_handling, run_column,
  stir, wash_solid

Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
This commit is contained in:
Junhan Chang
2026-03-25 13:12:10 +08:00
parent 5f36b6c04b
commit 0ab4027de7
15 changed files with 1018 additions and 3461 deletions
Download Patch File Download Diff File Expand all files Collapse all files

257
unilabos/compile/recrystallize_protocol.py
View File

@@ -4,76 +4,64 @@ 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 debug_print(message):
"""调试输出"""
logger.info(f"[RECRYSTALLIZE] {message}")
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 🎭")
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 🎭")
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, # 🔧 修改：从字符串改为字典类型
vessel: dict,
ratio: str,
solvent1: str,
solvent2: str,
volume: Union[str, float], # 支持字符串和数值
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）
@@ -82,28 +70,18 @@ def generate_recrystallize_protocol(
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...")
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"]
@@ -111,102 +89,73 @@ def generate_recrystallize_protocol(
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! 😱")
if vessel_id not in G.nodes():
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_input(volume, "mL")
debug_print(f"🎯 体积解析完成: {volume} → {final_volume}mL ✨")
debug_print(f"体积解析: {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 🎯")
debug_print(f"溶剂体积: {solvent1}={volume1:.2f}mL, {solvent2}={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)} ✅")
path1 = nx.shortest_path(G, source=solvent1_vessel, target=vessel_id)
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)} ✅")
path2 = nx.shortest_path(G, source=solvent2_vessel, target=vessel_id)
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
to_vessel=vessel_id,
volume=volume1,
amount="",
time=0.0,
viscous=False,
rinsing_solvent="", # 重结晶不需要清洗
rinsing_solvent="",
rinsing_volume=0.0,
rinsing_repeats=0,
solid=False,
flowrate=2.0, # 正常流速
flowrate=2.0,
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...")
# 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):
@@ -216,15 +165,14 @@ def generate_recrystallize_protocol(
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
@@ -232,53 +180,42 @@ def generate_recrystallize_protocol(
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
"time": 5.0,
"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
to_vessel=vessel_id,
volume=volume2,
amount="",
time=0.0,
viscous=False,
rinsing_solvent="", # 重结晶不需要清洗
rinsing_solvent="",
rinsing_volume=0.0,
rinsing_repeats=0,
solid=False,
flowrate=2.0, # 正常流速
flowrate=2.0,
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...")
# 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):
@@ -288,15 +225,14 @@ def generate_recrystallize_protocol(
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
@@ -304,36 +240,25 @@ def generate_recrystallize_protocol(
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
"time": 5.0,
"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
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 ⚡")
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 🎯")
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": {
@@ -341,50 +266,28 @@ def generate_recrystallize_protocol(
"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)} 个")
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)
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 === ✨")
# 测试体积解析
debug_print("💧 测试体积解析...")
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")
# 测试比例解析
debug_print("⚖️ 测试比例解析...")
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 🎉")
debug_print(f"比例 '{ratio}' -> {r1}:{r2}")
debug_print("测试完成")
if __name__ == "__main__":
test_recrystallize_protocol()
test_recrystallize_protocol()