mirror of
https://github.com/deepmodeling/Uni-Lab-OS
synced 2026-03-25 11:29:12 +00:00
0ab4027de7
- 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>
282 lines
9.7 KiB
Python
282 lines
9.7 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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from .utils.logger_util import debug_print
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logger = logging.getLogger(__name__)
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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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# 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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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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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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# 在所有设备中查找旋转蒸发仪
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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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if node_type != 'device':
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continue
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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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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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if rotavap_candidates:
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selected = rotavap_candidates[0]
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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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"""
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rotavap_data = G.nodes[rotavap_device]
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children = rotavap_data.get('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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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,
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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",
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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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vessel_id, vessel_data = get_vessel(vessel)
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debug_print(f"开始生成蒸发协议: vessel={vessel_id}, pressure={pressure}, temp={temp}, time={time}")
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# 记录蒸发前的容器状态
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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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# 查找旋转蒸发仪设备
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if not vessel_id:
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raise ValueError("vessel 参数不能为空")
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rotavap_device = find_rotavap_device(G, vessel_id)
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if not rotavap_device:
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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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# 确定目标容器
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target_vessel = vessel_id
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if vessel_id == rotavap_device:
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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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else:
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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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target_vessel = vessel_id
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else:
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target_vessel = rotavap_device
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# 单位解析处理
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final_time = parse_time_input(time)
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debug_print(f"时间解析: {time} -> {final_time}s ({final_time/60:.1f}分钟)")
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# 参数验证和修正
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if pressure <= 0 or pressure > 1.0:
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pressure = 0.1
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if temp < 10.0 or temp > 200.0:
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temp = 60.0
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if final_time <= 0:
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final_time = 180.0
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if stir_speed < 10.0 or stir_speed > 300.0:
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stir_speed = 100.0
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# 根据溶剂优化参数
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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', 'aqueous', 'h2o']):
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temp = max(temp, 80.0)
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pressure = max(pressure, 0.2)
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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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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(f"最终参数: pressure={pressure}bar, temp={temp}°C, time={final_time}s, stir_speed={stir_speed}RPM")
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# 蒸发体积计算
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evaporation_volume = 0.0
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if original_liquid_volume > 0:
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base_evap_rate = 0.5
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temp_factor = 1.0 + (temp - 25.0) / 100.0
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vacuum_factor = 1.0 + (1.0 - pressure) * 2.0
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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
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elif any(s in solvent_lower for s in ['ethanol', 'methanol', 'acetone']):
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solvent_factor = 1.5
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elif any(s in solvent_lower for s in ['dmso', 'dmi']):
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solvent_factor = 0.3
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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,
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total_evap_rate * (final_time / 60.0)
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)
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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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# 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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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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# 2. 执行蒸发
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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),
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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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# 蒸发过程中的体积变化
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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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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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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
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = [new_volume]
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = new_volume
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debug_print(f"蒸发体积变化: {original_liquid_volume:.2f}mL -> {new_volume:.2f}mL (-{evaporation_volume:.2f}mL)")
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# 3. 蒸发后等待
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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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# 最终状态
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final_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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final_liquid_volume = current_volume[0]
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elif isinstance(current_volume, (int, float)):
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final_liquid_volume = current_volume
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debug_print(f"蒸发协议生成完成: {len(action_sequence)} 个动作, 设备={rotavap_device}, 容器={target_vessel}")
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return action_sequence
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