from typing import List, Dict, Any, Union import networkx as nx import logging import re from .pump_protocol import generate_pump_protocol_with_rinsing logger = logging.getLogger(__name__) def debug_print(message): """调试输出""" print(f"🏛️ [RUN_COLUMN] {message}", flush=True) logger.info(f"[RUN_COLUMN] {message}") def parse_percentage(pct_str: str) -> float: """ 解析百分比字符串为数值 Args: pct_str: 百分比字符串（如 "40 %", "40%", "40"） Returns: float: 百分比数值（0-100） """ if not pct_str or not pct_str.strip(): return 0.0 pct_str = pct_str.strip().lower() debug_print(f"🔍 解析百分比: '{pct_str}'") # 移除百分号和空格 pct_clean = re.sub(r'[%\s]', '', pct_str) # 提取数字 match = re.search(r'([0-9]*\.?[0-9]+)', pct_clean) if match: value = float(match.group(1)) debug_print(f"✅ 百分比解析结果: {value}%") return value debug_print(f"⚠️ 无法解析百分比: '{pct_str}'，返回0.0") return 0.0 def parse_ratio(ratio_str: str) -> tuple: """ 解析比例字符串为两个数值 Args: ratio_str: 比例字符串（如 "5:95", "1:1", "40:60"） Returns: tuple: (ratio1, ratio2) 两个比例值 """ if not ratio_str or not ratio_str.strip(): return (50.0, 50.0) # 默认1:1 ratio_str = ratio_str.strip() debug_print(f"🔍 解析比例: '{ratio_str}'") # 支持多种分隔符：: / - if ':' in ratio_str: parts = ratio_str.split(':') elif '/' in ratio_str: parts = ratio_str.split('/') elif '-' in ratio_str: parts = ratio_str.split('-') elif 'to' in ratio_str.lower(): parts = ratio_str.lower().split('to') else: debug_print(f"⚠️ 无法解析比例格式: '{ratio_str}'，使用默认1:1") return (50.0, 50.0) if len(parts) >= 2: try: ratio1 = float(parts[0].strip()) ratio2 = float(parts[1].strip()) total = ratio1 + ratio2 # 转换为百分比 pct1 = (ratio1 / total) * 100 pct2 = (ratio2 / total) * 100 debug_print(f"✅ 比例解析结果: {ratio1}:{ratio2} -> {pct1:.1f}%:{pct2:.1f}%") return (pct1, pct2) except ValueError as e: debug_print(f"⚠️ 比例数值转换失败: {str(e)}") debug_print(f"⚠️ 比例解析失败，使用默认1:1") return (50.0, 50.0) def parse_rf_value(rf_str: str) -> float: """ 解析Rf值字符串 Args: rf_str: Rf值字符串（如 "0.3", "0.45", "?"） Returns: float: Rf值（0-1） """ if not rf_str or not rf_str.strip(): return 0.3 # 默认Rf值 rf_str = rf_str.strip().lower() debug_print(f"🔍 解析Rf值: '{rf_str}'") # 处理未知Rf值 if rf_str in ['?', 'unknown', 'tbd', 'to be determined']: default_rf = 0.3 debug_print(f"❓ 检测到未知Rf值，使用默认值: {default_rf}") return default_rf # 提取数字 match = re.search(r'([0-9]*\.?[0-9]+)', rf_str) if match: value = float(match.group(1)) # 确保Rf值在0-1范围内 if value > 1.0: value = value / 100.0 # 可能是百分比形式 value = max(0.0, min(1.0, value)) # 限制在0-1范围 debug_print(f"✅ Rf值解析结果: {value}") return value debug_print(f"⚠️ 无法解析Rf值: '{rf_str}'，使用默认值0.3") return 0.3 def find_column_device(G: nx.DiGraph) -> str: """查找柱层析设备""" debug_print("🔍 查找柱层析设备...") # 查找虚拟柱设备 for node in G.nodes(): node_data = G.nodes[node] node_class = node_data.get('class', '') or '' if 'virtual_column' in node_class.lower() or 'column' in node_class.lower(): debug_print(f"🎉 找到柱层析设备: {node} ✨") return node # 如果没有找到，尝试创建虚拟设备名称 possible_names = ['column_1', 'virtual_column_1', 'chromatography_column_1'] for name in possible_names: if name in G.nodes(): debug_print(f"🎉 找到柱设备: {name} ✨") return name debug_print("⚠️ 未找到柱层析设备，将使用pump protocol直接转移") return "" def find_column_vessel(G: nx.DiGraph, column: str) -> str: """查找柱容器""" debug_print(f"🔍 查找柱容器: '{column}'") # 直接检查column参数是否是容器 if column in G.nodes(): node_type = G.nodes[column].get('type', '') if node_type == 'container': debug_print(f"🎉 找到柱容器: {column} ✨") return column # 尝试常见的命名规则 possible_names = [ f"column_{column}", f"{column}_column", f"vessel_{column}", f"{column}_vessel", "column_vessel", "chromatography_column", "silica_column", "preparative_column", "column" ] for vessel_name in possible_names: if vessel_name in G.nodes(): node_type = G.nodes[vessel_name].get('type', '') if node_type == 'container': debug_print(f"🎉 找到柱容器: {vessel_name} ✨") return vessel_name debug_print(f"⚠️ 未找到柱容器，将直接在源容器中进行分离") return "" def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str: """查找溶剂容器 - 增强版""" if not solvent or not solvent.strip(): return "" solvent = solvent.strip().replace(' ', '_').lower() debug_print(f"🔍 查找溶剂容器: '{solvent}'") # 🔧 方法1：直接搜索 data.reagent_name for node in G.nodes(): node_data = G.nodes[node].get('data', {}) node_type = G.nodes[node].get('type', '') # 只搜索容器类型的节点 if node_type == 'container': reagent_name = node_data.get('reagent_name', '').lower() reagent_config = G.nodes[node].get('config', {}).get('reagent', '').lower() # 检查 data.reagent_name 和 config.reagent if reagent_name == solvent or reagent_config == solvent: debug_print(f"🎉 通过reagent_name找到溶剂容器: {node} (reagent: {reagent_name or reagent_config}) ✨") return node # 模糊匹配 reagent_name if solvent in reagent_name or reagent_name in solvent: debug_print(f"🎉 通过reagent_name模糊匹配到溶剂容器: {node} (reagent: {reagent_name}) ✨") return node if solvent in reagent_config or reagent_config in solvent: debug_print(f"🎉 通过config.reagent模糊匹配到溶剂容器: {node} (reagent: {reagent_config}) ✨") return node # 🔧 方法2：常见的溶剂容器命名规则 possible_names = [ f"flask_{solvent}", f"bottle_{solvent}", f"reagent_{solvent}", f"{solvent}_bottle", f"{solvent}_flask", f"solvent_{solvent}", f"reagent_bottle_{solvent}" ] for vessel_name in possible_names: if vessel_name in G.nodes(): node_type = G.nodes[vessel_name].get('type', '') if node_type == 'container': debug_print(f"🎉 通过命名规则找到溶剂容器: {vessel_name} ✨") return vessel_name # 🔧 方法3：节点名称模糊匹配 for node in G.nodes(): node_type = G.nodes[node].get('type', '') if node_type == 'container': if ('flask_' in node or 'bottle_' in node or 'reagent_' in node) and solvent in node.lower(): debug_print(f"🎉 通过节点名称模糊匹配到溶剂容器: {node} ✨") return node # 🔧 方法4：特殊溶剂名称映射 solvent_mapping = { 'dmf': ['dmf', 'dimethylformamide', 'n,n-dimethylformamide'], 'ethyl_acetate': ['ethyl_acetate', 'ethylacetate', 'etoac', 'ea'], 'hexane': ['hexane', 'hexanes', 'n-hexane'], 'methanol': ['methanol', 'meoh', 'ch3oh'], 'water': ['water', 'h2o', 'distilled_water'], 'acetone': ['acetone', 'ch3coch3', '2-propanone'], 'dichloromethane': ['dichloromethane', 'dcm', 'ch2cl2', 'methylene_chloride'], 'chloroform': ['chloroform', 'chcl3', 'trichloromethane'] } # 查找映射的同义词 for canonical_name, synonyms in solvent_mapping.items(): if solvent in synonyms: debug_print(f"🔍 检测到溶剂同义词: '{solvent}' -> '{canonical_name}'") return find_solvent_vessel(G, canonical_name) # 递归搜索 debug_print(f"⚠️ 未找到溶剂 '{solvent}' 的容器") return "" def get_vessel_liquid_volume(vessel: dict) -> float: """ 获取容器中的液体体积 - 支持vessel字典 Args: vessel: 容器字典 Returns: float: 液体体积（mL） """ if not vessel or "data" not in vessel: debug_print(f"⚠️ 容器数据为空，返回 0.0mL") return 0.0 vessel_data = vessel["data"] vessel_id = vessel.get("id", "unknown") debug_print(f"🔍 读取容器 '{vessel_id}' 体积数据: {vessel_data}") # 检查liquid_volume字段 if "liquid_volume" in vessel_data: liquid_volume = vessel_data["liquid_volume"] # 处理列表格式 if isinstance(liquid_volume, list): if len(liquid_volume) > 0: volume = liquid_volume[0] if isinstance(volume, (int, float)): debug_print(f"✅ 容器 '{vessel_id}' 体积: {volume}mL (列表格式)") return float(volume) # 处理直接数值格式 elif isinstance(liquid_volume, (int, float)): debug_print(f"✅ 容器 '{vessel_id}' 体积: {liquid_volume}mL (数值格式)") return float(liquid_volume) # 检查其他可能的体积字段 volume_keys = ['current_volume', 'total_volume', 'volume'] for key in volume_keys: if key in vessel_data: try: volume = float(vessel_data[key]) if volume > 0: debug_print(f"✅ 容器 '{vessel_id}' 体积: {volume}mL (字段: {key})") return volume except (ValueError, TypeError): continue debug_print(f"⚠️ 无法获取容器 '{vessel_id}' 的体积，返回默认值 50.0mL") return 50.0 def update_vessel_volume(vessel: dict, G: nx.DiGraph, new_volume: float, description: str = "") -> None: """ 更新容器体积（同时更新vessel字典和图节点） Args: vessel: 容器字典 G: 网络图 new_volume: 新体积 description: 更新描述 """ vessel_id = vessel.get("id", "unknown") if description: debug_print(f"🔧 更新容器体积 - {description}") # 更新vessel字典中的体积 if "data" in vessel: if "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] else: vessel["data"]["liquid_volume"] = new_volume else: 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"📊 容器 '{vessel_id}' 体积已更新为: {new_volume:.2f}mL") def calculate_solvent_volumes(total_volume: float, pct1: float, pct2: float) -> tuple: """根据百分比计算溶剂体积""" volume1 = (total_volume * pct1) / 100.0 volume2 = (total_volume * pct2) / 100.0 debug_print(f"🧮 溶剂体积计算: 总体积{total_volume}mL") debug_print(f" - 溶剂1: {pct1}% = {volume1}mL") debug_print(f" - 溶剂2: {pct2}% = {volume2}mL") return (volume1, volume2) def generate_run_column_protocol( G: nx.DiGraph, from_vessel: dict, # 🔧 修改：从字符串改为字典类型 to_vessel: dict, # 🔧 修改：从字符串改为字典类型 column: str, rf: str = "", pct1: str = "", pct2: str = "", solvent1: str = "", solvent2: str = "", ratio: str = "", **kwargs ) -> List[Dict[str, Any]]: """ 生成柱层析分离的协议序列 - 支持vessel字典和体积运算 Args: G: 有向图，节点为设备和容器，边为流体管道 from_vessel: 源容器字典（从XDL传入） to_vessel: 目标容器字典（从XDL传入） column: 所使用的柱子的名称（必需） rf: Rf值（可选，支持 "?" 表示未知） pct1: 第一种溶剂百分比（如 "40 %"，可选） pct2: 第二种溶剂百分比（如 "50 %"，可选） solvent1: 第一种溶剂名称（可选） solvent2: 第二种溶剂名称（可选） ratio: 溶剂比例（如 "5:95"，可选，优先级高于pct1/pct2） **kwargs: 其他可选参数 Returns: List[Dict[str, Any]]: 柱层析分离操作的动作序列 """ # 🔧 核心修改：从字典中提取容器ID from_vessel_id = from_vessel["id"] to_vessel_id = to_vessel["id"] debug_print("🏛️" * 20) debug_print("🚀 开始生成柱层析协议（支持vessel字典和体积运算）✨") debug_print(f"📝 输入参数:") debug_print(f" 🥽 from_vessel: {from_vessel} (ID: {from_vessel_id})") debug_print(f" 🥽 to_vessel: {to_vessel} (ID: {to_vessel_id})") debug_print(f" 🏛️ column: '{column}'") debug_print(f" 📊 rf: '{rf}'") debug_print(f" 🧪 溶剂配比: pct1='{pct1}', pct2='{pct2}', ratio='{ratio}'") debug_print(f" 🧪 溶剂名称: solvent1='{solvent1}', solvent2='{solvent2}'") debug_print("🏛️" * 20) action_sequence = [] # 🔧 新增：记录柱层析前的容器状态 debug_print("🔍 记录柱层析前容器状态...") original_from_volume = get_vessel_liquid_volume(from_vessel) original_to_volume = get_vessel_liquid_volume(to_vessel) debug_print(f"📊 柱层析前状态:") debug_print(f" - 源容器 {from_vessel_id}: {original_from_volume:.2f}mL") debug_print(f" - 目标容器 {to_vessel_id}: {original_to_volume:.2f}mL") # === 参数验证 === debug_print("📍 步骤1: 参数验证...") if not from_vessel_id: # 🔧 使用 from_vessel_id raise ValueError("from_vessel 参数不能为空") if not to_vessel_id: # 🔧 使用 to_vessel_id raise ValueError("to_vessel 参数不能为空") if not column: raise ValueError("column 参数不能为空") if from_vessel_id not in G.nodes(): # 🔧 使用 from_vessel_id raise ValueError(f"源容器 '{from_vessel_id}' 不存在于系统中") if to_vessel_id not in G.nodes(): # 🔧 使用 to_vessel_id raise ValueError(f"目标容器 '{to_vessel_id}' 不存在于系统中") debug_print("✅ 基本参数验证通过") # === 参数解析 === debug_print("📍 步骤2: 参数解析...") # 解析Rf值 final_rf = parse_rf_value(rf) debug_print(f"🎯 最终Rf值: {final_rf}") # 解析溶剂比例（ratio优先级高于pct1/pct2） if ratio and ratio.strip(): final_pct1, final_pct2 = parse_ratio(ratio) debug_print(f"📊 使用ratio参数: {final_pct1:.1f}% : {final_pct2:.1f}%") else: final_pct1 = parse_percentage(pct1) if pct1 else 50.0 final_pct2 = parse_percentage(pct2) if pct2 else 50.0 # 如果百分比和不是100%，进行归一化 total_pct = final_pct1 + final_pct2 if total_pct == 0: final_pct1, final_pct2 = 50.0, 50.0 elif total_pct != 100.0: final_pct1 = (final_pct1 / total_pct) * 100 final_pct2 = (final_pct2 / total_pct) * 100 debug_print(f"📊 使用百分比参数: {final_pct1:.1f}% : {final_pct2:.1f}%") # 设置默认溶剂（如果未指定） final_solvent1 = solvent1.strip() if solvent1 else "ethyl_acetate" final_solvent2 = solvent2.strip() if solvent2 else "hexane" debug_print(f"🧪 最终溶剂: {final_solvent1} : {final_solvent2}") # === 查找设备和容器 === debug_print("📍 步骤3: 查找设备和容器...") # 查找柱层析设备 column_device_id = find_column_device(G) # 查找柱容器 column_vessel = find_column_vessel(G, column) # 查找溶剂容器 solvent1_vessel = find_solvent_vessel(G, final_solvent1) solvent2_vessel = find_solvent_vessel(G, final_solvent2) debug_print(f"🔧 设备映射:") debug_print(f" - 柱设备: '{column_device_id}'") debug_print(f" - 柱容器: '{column_vessel}'") debug_print(f" - 溶剂1容器: '{solvent1_vessel}'") debug_print(f" - 溶剂2容器: '{solvent2_vessel}'") # === 获取源容器体积 === debug_print("📍 步骤4: 获取源容器体积...") source_volume = original_from_volume if source_volume <= 0: source_volume = 50.0 # 默认体积 debug_print(f"⚠️ 无法获取源容器体积，使用默认值: {source_volume}mL") else: debug_print(f"✅ 源容器体积: {source_volume}mL") # === 计算溶剂体积 === debug_print("📍 步骤5: 计算溶剂体积...") # 洗脱溶剂通常是样品体积的2-5倍 total_elution_volume = source_volume * 3.0 solvent1_volume, solvent2_volume = calculate_solvent_volumes( total_elution_volume, final_pct1, final_pct2 ) # === 执行柱层析流程 === debug_print("📍 步骤6: 执行柱层析流程...") # 🔧 新增：体积变化跟踪变量 current_from_volume = source_volume current_to_volume = original_to_volume current_column_volume = 0.0 try: # 步骤6.1: 样品上柱（如果有独立的柱容器） if column_vessel and column_vessel != from_vessel_id: # 🔧 使用 from_vessel_id debug_print(f"📍 6.1: 样品上柱 - {source_volume}mL 从 {from_vessel_id} 到 {column_vessel}") try: sample_transfer_actions = generate_pump_protocol_with_rinsing( G=G, from_vessel=from_vessel_id, # 🔧 使用 from_vessel_id to_vessel=column_vessel, volume=source_volume, flowrate=1.0, # 慢速上柱 transfer_flowrate=0.5, rinsing_solvent="", # 暂不冲洗 rinsing_volume=0.0, rinsing_repeats=0 ) action_sequence.extend(sample_transfer_actions) debug_print(f"✅ 样品上柱完成，添加了 {len(sample_transfer_actions)} 个动作") # 🔧 新增：更新体积 - 样品转移到柱上 current_from_volume = 0.0 # 源容器体积变为0 current_column_volume = source_volume # 柱容器体积增加 update_vessel_volume(from_vessel, G, current_from_volume, "样品上柱后，源容器清空") # 如果柱容器在图中，也更新其体积 if column_vessel in G.nodes(): if 'data' not in G.nodes[column_vessel]: G.nodes[column_vessel]['data'] = {} G.nodes[column_vessel]['data']['liquid_volume'] = current_column_volume debug_print(f"📊 柱容器 '{column_vessel}' 体积更新为: {current_column_volume:.2f}mL") except Exception as e: debug_print(f"⚠️ 样品上柱失败: {str(e)}") # 步骤6.2: 添加洗脱溶剂1（如果有溶剂容器） if solvent1_vessel and solvent1_volume > 0: debug_print(f"📍 6.2: 添加洗脱溶剂1 - {solvent1_volume:.1f}mL {final_solvent1}") try: target_vessel = column_vessel if column_vessel else from_vessel_id # 🔧 使用 from_vessel_id solvent1_transfer_actions = generate_pump_protocol_with_rinsing( G=G, from_vessel=solvent1_vessel, to_vessel=target_vessel, volume=solvent1_volume, flowrate=2.0, transfer_flowrate=1.0 ) action_sequence.extend(solvent1_transfer_actions) debug_print(f"✅ 溶剂1添加完成，添加了 {len(solvent1_transfer_actions)} 个动作") # 🔧 新增：更新体积 - 添加溶剂1 if target_vessel == column_vessel: current_column_volume += solvent1_volume if column_vessel in G.nodes(): G.nodes[column_vessel]['data']['liquid_volume'] = current_column_volume debug_print(f"📊 柱容器体积增加: +{solvent1_volume:.2f}mL = {current_column_volume:.2f}mL") elif target_vessel == from_vessel_id: current_from_volume += solvent1_volume update_vessel_volume(from_vessel, G, current_from_volume, "添加溶剂1后") except Exception as e: debug_print(f"⚠️ 溶剂1添加失败: {str(e)}") # 步骤6.3: 添加洗脱溶剂2（如果有溶剂容器） if solvent2_vessel and solvent2_volume > 0: debug_print(f"📍 6.3: 添加洗脱溶剂2 - {solvent2_volume:.1f}mL {final_solvent2}") try: target_vessel = column_vessel if column_vessel else from_vessel_id # 🔧 使用 from_vessel_id solvent2_transfer_actions = generate_pump_protocol_with_rinsing( G=G, from_vessel=solvent2_vessel, to_vessel=target_vessel, volume=solvent2_volume, flowrate=2.0, transfer_flowrate=1.0 ) action_sequence.extend(solvent2_transfer_actions) debug_print(f"✅ 溶剂2添加完成，添加了 {len(solvent2_transfer_actions)} 个动作") # 🔧 新增：更新体积 - 添加溶剂2 if target_vessel == column_vessel: current_column_volume += solvent2_volume if column_vessel in G.nodes(): G.nodes[column_vessel]['data']['liquid_volume'] = current_column_volume debug_print(f"📊 柱容器体积增加: +{solvent2_volume:.2f}mL = {current_column_volume:.2f}mL") elif target_vessel == from_vessel_id: current_from_volume += solvent2_volume update_vessel_volume(from_vessel, G, current_from_volume, "添加溶剂2后") except Exception as e: debug_print(f"⚠️ 溶剂2添加失败: {str(e)}") # 步骤6.4: 使用柱层析设备执行分离（如果有设备） if column_device_id: debug_print(f"📍 6.4: 使用柱层析设备执行分离") column_separation_action = { "device_id": column_device_id, "action_name": "run_column", "action_kwargs": { "from_vessel": from_vessel_id, # 🔧 使用 from_vessel_id "to_vessel": to_vessel_id, # 🔧 使用 to_vessel_id "column": column, "rf": rf, "pct1": pct1, "pct2": pct2, "solvent1": solvent1, "solvent2": solvent2, "ratio": ratio } } action_sequence.append(column_separation_action) debug_print(f"✅ 柱层析设备动作已添加") # 等待分离完成 separation_time = max(30, min(120, int(total_elution_volume / 2))) # 30-120秒，基于体积 action_sequence.append({ "action_name": "wait", "action_kwargs": {"time": separation_time} }) debug_print(f"✅ 等待分离完成: {separation_time}秒") # 步骤6.5: 产物收集（从柱容器到目标容器） if column_vessel and column_vessel != to_vessel_id: # 🔧 使用 to_vessel_id debug_print(f"📍 6.5: 产物收集 - 从 {column_vessel} 到 {to_vessel_id}") try: # 估算产物体积（原始样品体积的70-90%，收率考虑） product_volume = source_volume * 0.8 product_transfer_actions = generate_pump_protocol_with_rinsing( G=G, from_vessel=column_vessel, to_vessel=to_vessel_id, # 🔧 使用 to_vessel_id volume=product_volume, flowrate=1.5, transfer_flowrate=0.8 ) action_sequence.extend(product_transfer_actions) debug_print(f"✅ 产物收集完成，添加了 {len(product_transfer_actions)} 个动作") # 🔧 新增：更新体积 - 产物收集到目标容器 current_to_volume += product_volume current_column_volume -= product_volume # 柱容器体积减少 update_vessel_volume(to_vessel, G, current_to_volume, "产物收集后") # 更新柱容器体积 if column_vessel in G.nodes(): G.nodes[column_vessel]['data']['liquid_volume'] = max(0.0, current_column_volume) debug_print(f"📊 柱容器体积减少: -{product_volume:.2f}mL = {current_column_volume:.2f}mL") except Exception as e: debug_print(f"⚠️ 产物收集失败: {str(e)}") # 步骤6.6: 如果没有独立的柱设备和容器，执行简化的直接转移 if not column_device_id and not column_vessel: debug_print(f"📍 6.6: 简化模式 - 直接转移 {source_volume}mL 从 {from_vessel_id} 到 {to_vessel_id}") try: direct_transfer_actions = generate_pump_protocol_with_rinsing( G=G, from_vessel=from_vessel_id, # 🔧 使用 from_vessel_id to_vessel=to_vessel_id, # 🔧 使用 to_vessel_id volume=source_volume, flowrate=2.0, transfer_flowrate=1.0 ) action_sequence.extend(direct_transfer_actions) debug_print(f"✅ 直接转移完成，添加了 {len(direct_transfer_actions)} 个动作") # 🔧 新增：更新体积 - 直接转移 current_from_volume = 0.0 # 源容器清空 current_to_volume += source_volume # 目标容器增加 update_vessel_volume(from_vessel, G, current_from_volume, "直接转移后，源容器清空") update_vessel_volume(to_vessel, G, current_to_volume, "直接转移后，目标容器增加") except Exception as e: debug_print(f"⚠️ 直接转移失败: {str(e)}") except Exception as e: debug_print(f"❌ 协议生成失败: {str(e)} 😭") # 不添加不确定的动作，直接让action_sequence保持为空列表 # action_sequence 已经在函数开始时初始化为 [] # 确保至少有一个有效的动作，如果完全失败就返回空列表 if not action_sequence: debug_print("⚠️ 没有生成任何有效动作") # 可以选择返回空列表或添加一个基本的等待动作 action_sequence.append({ "action_name": "wait", "action_kwargs": { "time": 1.0, "description": "柱层析协议执行完成" } }) # 🔧 新增：柱层析完成后的最终状态报告 final_from_volume = get_vessel_liquid_volume(from_vessel) final_to_volume = get_vessel_liquid_volume(to_vessel) # 🎊 总结 debug_print("🏛️" * 20) debug_print(f"🎉 柱层析协议生成完成! ✨") debug_print(f"📊 总动作数: {len(action_sequence)} 个") debug_print(f"🥽 路径: {from_vessel_id} → {to_vessel_id}") debug_print(f"🏛️ 柱子: {column}") debug_print(f"🧪 溶剂: {final_solvent1}:{final_solvent2} = {final_pct1:.1f}%:{final_pct2:.1f}%") debug_print(f"📊 体积变化统计:") debug_print(f" 源容器 {from_vessel_id}:") debug_print(f" - 柱层析前: {original_from_volume:.2f}mL") debug_print(f" - 柱层析后: {final_from_volume:.2f}mL") debug_print(f" 目标容器 {to_vessel_id}:") debug_print(f" - 柱层析前: {original_to_volume:.2f}mL") debug_print(f" - 柱层析后: {final_to_volume:.2f}mL") debug_print(f" - 收集体积: {final_to_volume - original_to_volume:.2f}mL") debug_print(f"⏱️ 预计总时间: {len(action_sequence) * 5:.0f} 秒 ⌛") debug_print("🏛️" * 20) return action_sequence # 🔧 新增：便捷函数 def generate_ethyl_acetate_hexane_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict, column: str, ratio: str = "30:70") -> List[Dict[str, Any]]: """乙酸乙酯-己烷柱层析（常用组合）""" from_vessel_id = from_vessel["id"] to_vessel_id = to_vessel["id"] debug_print(f"🧪⛽ 乙酸乙酯-己烷柱层析: {from_vessel_id} → {to_vessel_id} @ {ratio}") return generate_run_column_protocol(G, from_vessel, to_vessel, column, solvent1="ethyl_acetate", solvent2="hexane", ratio=ratio) def generate_methanol_dcm_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict, column: str, ratio: str = "5:95") -> List[Dict[str, Any]]: """甲醇-二氯甲烷柱层析""" from_vessel_id = from_vessel["id"] to_vessel_id = to_vessel["id"] debug_print(f"🧪🧪 甲醇-DCM柱层析: {from_vessel_id} → {to_vessel_id} @ {ratio}") return generate_run_column_protocol(G, from_vessel, to_vessel, column, solvent1="methanol", solvent2="dichloromethane", ratio=ratio) def generate_gradient_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict, column: str, start_ratio: str = "10:90", end_ratio: str = "50:50") -> List[Dict[str, Any]]: """梯度洗脱柱层析（中等比例）""" from_vessel_id = from_vessel["id"] to_vessel_id = to_vessel["id"] debug_print(f"📈 梯度柱层析: {from_vessel_id} → {to_vessel_id} ({start_ratio} → {end_ratio})") # 使用中间比例作为近似 return generate_run_column_protocol(G, from_vessel, to_vessel, column, ratio="30:70") def generate_polar_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict, column: str) -> List[Dict[str, Any]]: """极性化合物柱层析（高极性溶剂比例）""" from_vessel_id = from_vessel["id"] to_vessel_id = to_vessel["id"] debug_print(f"⚡ 极性化合物柱层析: {from_vessel_id} → {to_vessel_id}") return generate_run_column_protocol(G, from_vessel, to_vessel, column, solvent1="ethyl_acetate", solvent2="hexane", ratio="70:30") def generate_nonpolar_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict, column: str) -> List[Dict[str, Any]]: """非极性化合物柱层析（低极性溶剂比例）""" from_vessel_id = from_vessel["id"] to_vessel_id = to_vessel["id"] debug_print(f"🛢️ 非极性化合物柱层析: {from_vessel_id} → {to_vessel_id}") return generate_run_column_protocol(G, from_vessel, to_vessel, column, solvent1="ethyl_acetate", solvent2="hexane", ratio="5:95") # 测试函数 def test_run_column_protocol(): """测试柱层析协议""" debug_print("🧪 === RUN COLUMN PROTOCOL 测试 === ✨") debug_print("✅ 测试完成 🎉") if __name__ == "__main__": test_run_column_protocol()