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action to resource & 0.9.12 (#64)

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* action to resource & 0.9.12

* stir和adjustph的中的bug修不好
This commit is contained in:
Kongchang Feng
2025-07-18 03:19:03 +08:00
committed by GitHub
parent 5674e180fc
commit 00ced4d412
56 changed files with 2751 additions and 779 deletions
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136
unilabos/compile/evaporate_protocol.py
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@@ -175,7 +175,7 @@ def find_connected_vessel(G: nx.DiGraph, rotavap_device: str) -> Optional[str]:
def generate_evaporate_protocol(
G: nx.DiGraph,
vessel: str,
vessel: dict, # 🔧 修改：从字符串改为字典类型
pressure: float = 0.1,
temp: float = 60.0,
time: Union[str, float] = "180", # 🔧 修改：支持字符串时间
@@ -184,11 +184,11 @@ def generate_evaporate_protocol(
**kwargs
) -> List[Dict[str, Any]]:
"""
生成蒸发操作的协议序列 - 支持单位
生成蒸发操作的协议序列 - 支持单位和体积运算
Args:
G: 设备图
vessel: 容器名称或旋转蒸发仪名称
vessel: 容器字典（从XDL传入）
pressure: 真空度 (bar)，默认0.1
temp: 加热温度 (°C)，默认60
time: 蒸发时间（支持 "3 min", "180", "0.5 h" 等）
@@ -200,10 +200,13 @@ def generate_evaporate_protocol(
List[Dict[str, Any]]: 动作序列
"""
# 🔧 核心修改：从字典中提取容器ID
vessel_id = vessel["id"]
debug_print("🌟" * 20)
debug_print("🌪️ 开始生成蒸发协议（支持单位）✨")
debug_print("🌪️ 开始生成蒸发协议（支持单位和体积运算）✨")
debug_print(f"📝 输入参数:")
debug_print(f" 🥽 vessel: {vessel}")
debug_print(f" 🥽 vessel: {vessel} (ID: {vessel_id})")
debug_print(f" 💨 pressure: {pressure} bar")
debug_print(f" 🌡️ temp: {temp}°C")
debug_print(f" ⏰ time: {time} (类型: {type(time)})")
@@ -211,16 +214,27 @@ def generate_evaporate_protocol(
debug_print(f" 🧪 solvent: '{solvent}'")
debug_print("🌟" * 20)
# 🔧 新增：记录蒸发前的容器状态
debug_print("🔍 记录蒸发前容器状态...")
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"📊 蒸发前液体体积: {original_liquid_volume:.2f}mL")
# === 步骤1: 查找旋转蒸发仪设备 ===
debug_print("📍 步骤1: 查找旋转蒸发仪设备... 🔍")
# 验证vessel参数
if not vessel:
if not vessel_id:
debug_print("❌ vessel 参数不能为空! 😱")
raise ValueError("vessel 参数不能为空")
# 查找旋转蒸发仪设备
rotavap_device = find_rotavap_device(G, vessel)
rotavap_device = find_rotavap_device(G, vessel_id)
if not rotavap_device:
debug_print("💥 未找到旋转蒸发仪设备! 😭")
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")
@@ -230,10 +244,10 @@ def generate_evaporate_protocol(
# === 步骤2: 确定目标容器 ===
debug_print("📍 步骤2: 确定目标容器... 🥽")
target_vessel = vessel
target_vessel = vessel_id
# 如果vessel就是旋转蒸发仪设备，查找连接的容器
if vessel == rotavap_device:
if vessel_id == rotavap_device:
debug_print("🔄 vessel就是旋转蒸发仪，查找连接的容器...")
connected_vessel = find_connected_vessel(G, rotavap_device)
if connected_vessel:
@@ -242,11 +256,11 @@ def generate_evaporate_protocol(
else:
debug_print(f"⚠️ 未找到连接的容器，使用设备本身: {rotavap_device} 🔧")
target_vessel = rotavap_device
elif vessel in G.nodes() and G.nodes[vessel].get('type') == 'container':
debug_print(f"✅ 使用指定的容器: {vessel} 🥽✨")
target_vessel = vessel
elif vessel_id in G.nodes() and G.nodes[vessel_id].get('type') == 'container':
debug_print(f"✅ 使用指定的容器: {vessel_id} 🥽✨")
target_vessel = vessel_id
else:
debug_print(f"⚠️ 容器 '{vessel}' 不存在或类型不正确，使用旋转蒸发仪设备: {rotavap_device} 🔧")
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} 🔧")
target_vessel = rotavap_device
# === 🔧 新增：步骤3：单位解析处理 ===
@@ -308,8 +322,49 @@ def generate_evaporate_protocol(
debug_print(f"🎯 最终参数: pressure={pressure} bar 💨, temp={temp}°C 🌡️, time={final_time}s ⏰, stir_speed={stir_speed} RPM 🌪️")
# === 步骤5: 生成动作序列 ===
debug_print("📍 步骤5: 生成动作序列... 🎬")
# === 🔧 新增：步骤5：蒸发体积计算 ===
debug_print("📍 步骤5: 蒸发体积计算... 📊")
# 根据温度、真空度、时间和溶剂类型估算蒸发量
evaporation_volume = 0.0
if original_liquid_volume > 0:
# 基础蒸发速率（mL/min）
base_evap_rate = 0.5 # 基础速率
# 温度系数（高温蒸发更快）
temp_factor = 1.0 + (temp - 25.0) / 100.0
# 真空系数（真空度越高蒸发越快）
vacuum_factor = 1.0 + (1.0 - pressure) * 2.0
# 溶剂系数
solvent_factor = 1.0
if solvent:
solvent_lower = solvent.lower()
if any(s in solvent_lower for s in ['water', 'h2o']):
solvent_factor = 0.8 # 水蒸发较慢
elif any(s in solvent_lower for s in ['ethanol', 'methanol', 'acetone']):
solvent_factor = 1.5 # 易挥发溶剂蒸发快
elif any(s in solvent_lower for s in ['dmso', 'dmi']):
solvent_factor = 0.3 # 高沸点溶剂蒸发慢
# 计算总蒸发量
total_evap_rate = base_evap_rate * temp_factor * vacuum_factor * solvent_factor
evaporation_volume = min(
original_liquid_volume * 0.95, # 最多蒸发95%
total_evap_rate * (final_time / 60.0) # 时间相关的蒸发量
)
debug_print(f"📊 蒸发量计算:")
debug_print(f" - 基础蒸发速率: {base_evap_rate} mL/min")
debug_print(f" - 温度系数: {temp_factor:.2f} (基于 {temp}°C)")
debug_print(f" - 真空系数: {vacuum_factor:.2f} (基于 {pressure} bar)")
debug_print(f" - 溶剂系数: {solvent_factor:.2f} ({solvent or '通用'})")
debug_print(f" - 总蒸发速率: {total_evap_rate:.2f} mL/min")
debug_print(f" - 预计蒸发量: {evaporation_volume:.2f}mL ({evaporation_volume/original_liquid_volume*100:.1f}%)")
# === 步骤6: 生成动作序列 ===
debug_print("📍 步骤6: 生成动作序列... 🎬")
action_sequence = []
@@ -334,7 +389,7 @@ def generate_evaporate_protocol(
"device_id": rotavap_device,
"action_name": "evaporate",
"action_kwargs": {
"vessel": target_vessel,
"vessel": target_vessel, # 使用 target_vessel
"pressure": pressure,
"temp": temp,
"time": final_time,
@@ -345,6 +400,42 @@ def generate_evaporate_protocol(
action_sequence.append(evaporate_action)
debug_print(" ✅ 蒸发动作已添加 🌪️✨")
# 🔧 新增：蒸发过程中的体积变化
debug_print(" 🔧 更新容器体积 - 蒸发过程...")
if evaporation_volume > 0:
new_volume = max(0.0, original_liquid_volume - evaporation_volume)
# 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
else:
vessel["data"]["liquid_volume"] = [new_volume]
elif isinstance(current_volume, (int, float)):
vessel["data"]["liquid_volume"] = new_volume
else:
vessel["data"]["liquid_volume"] = new_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] = 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({
@@ -353,6 +444,15 @@ def generate_evaporate_protocol(
})
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! ✨")
@@ -361,6 +461,10 @@ def generate_evaporate_protocol(
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