mirror of
https://github.com/deepmodeling/Uni-Lab-OS
synced 2026-03-25 14:33:09 +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>
294 lines
9.8 KiB
Python
294 lines
9.8 KiB
Python
import networkx as nx
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import re
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import logging
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from typing import List, Dict, Any, Tuple, Union
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from .utils.vessel_parser import get_vessel, find_solvent_vessel
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from .utils.unit_parser import parse_volume_input
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from .utils.logger_util import debug_print
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from .pump_protocol import generate_pump_protocol_with_rinsing
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logger = logging.getLogger(__name__)
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def parse_ratio(ratio_str: str) -> Tuple[float, float]:
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"""
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解析比例字符串，支持多种格式
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Args:
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ratio_str: 比例字符串（如 "1:1", "3:7", "50:50"）
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Returns:
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Tuple[float, float]: 比例元组 (ratio1, ratio2)
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"""
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try:
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if ":" in ratio_str:
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parts = ratio_str.split(":")
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if len(parts) == 2:
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ratio1 = float(parts[0])
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ratio2 = float(parts[1])
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return ratio1, ratio2
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if "-" in ratio_str:
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parts = ratio_str.split("-")
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if len(parts) == 2:
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ratio1 = float(parts[0])
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ratio2 = float(parts[1])
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return ratio1, ratio2
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if "," in ratio_str:
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parts = ratio_str.split(",")
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if len(parts) == 2:
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ratio1 = float(parts[0])
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ratio2 = float(parts[1])
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return ratio1, ratio2
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debug_print(f"无法解析比例 '{ratio_str}'，使用默认比例 1:1")
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return 1.0, 1.0
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except ValueError:
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debug_print(f"比例解析错误 '{ratio_str}'，使用默认比例 1:1")
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return 1.0, 1.0
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def generate_recrystallize_protocol(
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G: nx.DiGraph,
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vessel: dict,
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ratio: str,
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solvent1: str,
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solvent2: str,
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volume: Union[str, float],
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**kwargs
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) -> List[Dict[str, Any]]:
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"""
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生成重结晶协议序列 - 支持vessel字典和体积运算
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Args:
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G: 有向图，节点为容器和设备
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vessel: 目标容器字典（从XDL传入）
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ratio: 溶剂比例（如 "1:1", "3:7"）
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solvent1: 第一种溶剂名称
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solvent2: 第二种溶剂名称
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volume: 总体积（支持 "100 mL", "50", "2.5 L" 等）
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**kwargs: 其他可选参数
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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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action_sequence = []
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debug_print(f"开始生成重结晶协议: vessel={vessel_id}, ratio={ratio}, solvent1={solvent1}, solvent2={solvent2}, volume={volume}")
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# 记录重结晶前的容器状态
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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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# 1. 验证目标容器存在
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if vessel_id not in G.nodes():
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raise ValueError(f"目标容器 '{vessel_id}' 不存在于系统中")
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# 2. 解析体积（支持单位）
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final_volume = parse_volume_input(volume, "mL")
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debug_print(f"体积解析: {volume} -> {final_volume}mL")
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# 3. 解析比例
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ratio1, ratio2 = parse_ratio(ratio)
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total_ratio = ratio1 + ratio2
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# 4. 计算各溶剂体积
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volume1 = final_volume * (ratio1 / total_ratio)
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volume2 = final_volume * (ratio2 / total_ratio)
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debug_print(f"溶剂体积: {solvent1}={volume1:.2f}mL, {solvent2}={volume2:.2f}mL")
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# 5. 查找溶剂容器
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try:
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solvent1_vessel = find_solvent_vessel(G, solvent1)
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except ValueError as e:
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raise ValueError(f"无法找到溶剂1 '{solvent1}': {str(e)}")
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try:
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solvent2_vessel = find_solvent_vessel(G, solvent2)
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except ValueError as e:
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raise ValueError(f"无法找到溶剂2 '{solvent2}': {str(e)}")
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# 6. 验证路径存在
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try:
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path1 = nx.shortest_path(G, source=solvent1_vessel, target=vessel_id)
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except nx.NetworkXNoPath:
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raise ValueError(f"从溶剂1容器 '{solvent1_vessel}' 到目标容器 '{vessel_id}' 没有可用路径")
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try:
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path2 = nx.shortest_path(G, source=solvent2_vessel, target=vessel_id)
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except nx.NetworkXNoPath:
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raise ValueError(f"从溶剂2容器 '{solvent2_vessel}' 到目标容器 '{vessel_id}' 没有可用路径")
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# 7. 添加第一种溶剂
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try:
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pump_actions1 = generate_pump_protocol_with_rinsing(
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G=G,
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from_vessel=solvent1_vessel,
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to_vessel=vessel_id,
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volume=volume1,
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amount="",
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time=0.0,
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viscous=False,
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rinsing_solvent="",
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rinsing_volume=0.0,
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rinsing_repeats=0,
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solid=False,
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flowrate=2.0,
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transfer_flowrate=0.5
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)
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action_sequence.extend(pump_actions1)
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except Exception as e:
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raise ValueError(f"生成溶剂1泵协议时出错: {str(e)}")
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# 更新容器体积 - 添加溶剂1后
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new_volume_after_solvent1 = original_liquid_volume + volume1
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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_after_solvent1
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else:
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vessel["data"]["liquid_volume"] = [new_volume_after_solvent1]
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else:
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vessel["data"]["liquid_volume"] = new_volume_after_solvent1
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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_after_solvent1
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = [new_volume_after_solvent1]
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = new_volume_after_solvent1
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# 8. 等待溶剂1稳定
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action_sequence.append({
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"action_name": "wait",
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"action_kwargs": {
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"time": 5.0,
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"description": f"等待溶剂1 {solvent1} 稳定"
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}
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})
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# 9. 添加第二种溶剂
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try:
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pump_actions2 = generate_pump_protocol_with_rinsing(
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G=G,
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from_vessel=solvent2_vessel,
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to_vessel=vessel_id,
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volume=volume2,
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amount="",
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time=0.0,
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viscous=False,
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rinsing_solvent="",
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rinsing_volume=0.0,
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rinsing_repeats=0,
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solid=False,
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flowrate=2.0,
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transfer_flowrate=0.5
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)
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action_sequence.extend(pump_actions2)
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except Exception as e:
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raise ValueError(f"生成溶剂2泵协议时出错: {str(e)}")
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# 更新容器体积 - 添加溶剂2后
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final_liquid_volume = new_volume_after_solvent1 + volume2
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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] = final_liquid_volume
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else:
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vessel["data"]["liquid_volume"] = [final_liquid_volume]
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else:
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vessel["data"]["liquid_volume"] = final_liquid_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] = final_liquid_volume
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = [final_liquid_volume]
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else:
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G.nodes[vessel_id]['data']['liquid_volume'] = final_liquid_volume
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# 10. 等待溶剂2稳定
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action_sequence.append({
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"action_name": "wait",
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"action_kwargs": {
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"time": 5.0,
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"description": f"等待溶剂2 {solvent2} 稳定"
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}
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})
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# 11. 等待重结晶完成
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original_crystallize_time = 600.0
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simulation_time_limit = 60.0
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final_crystallize_time = min(original_crystallize_time, simulation_time_limit)
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if original_crystallize_time > simulation_time_limit:
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debug_print(f"模拟运行优化: {original_crystallize_time}s -> {final_crystallize_time}s")
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action_sequence.append({
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"action_name": "wait",
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"action_kwargs": {
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"time": final_crystallize_time,
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"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 "")
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}
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})
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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")
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return action_sequence
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# 测试函数
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def test_recrystallize_protocol():
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"""测试重结晶协议"""
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debug_print("=== RECRYSTALLIZE PROTOCOL 测试 ===")
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test_volumes = ["100 mL", "2.5 L", "500", "50.5", "?", "invalid"]
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for vol in test_volumes:
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parsed = parse_volume_input(vol)
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debug_print(f"体积 '{vol}' -> {parsed}mL")
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test_ratios = ["1:1", "3:7", "50:50", "1-1", "2,8", "invalid"]
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for ratio in test_ratios:
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r1, r2 = parse_ratio(ratio)
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debug_print(f"比例 '{ratio}' -> {r1}:{r2}")
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debug_print("测试完成")
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if __name__ == "__main__":
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test_recrystallize_protocol()
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