from functools import partial import networkx as nx from typing import List, Dict, Any, Union from .utils.vessel_parser import get_vessel, find_connected_stirrer from .utils.logger_util import action_log, debug_print from .pump_protocol import generate_pump_protocol_with_rinsing create_action_log = partial(action_log, prefix="[ADJUST_PH]") def find_acid_base_vessel(G: nx.DiGraph, reagent: str) -> str: """ 查找酸碱试剂容器，支持多种匹配模式 Args: G: 网络图 reagent: 试剂名称（如 "hydrochloric acid", "sodium hydroxide"） Returns: str: 试剂容器ID """ # 常见酸碱试剂的别名映射 reagent_aliases = { "hydrochloric acid": ["HCl", "hydrochloric_acid", "hcl", "muriatic_acid"], "sodium hydroxide": ["NaOH", "sodium_hydroxide", "naoh", "caustic_soda"], "sulfuric acid": ["H2SO4", "sulfuric_acid", "h2so4"], "nitric acid": ["HNO3", "nitric_acid", "hno3"], "acetic acid": ["CH3COOH", "acetic_acid", "glacial_acetic_acid"], "ammonia": ["NH3", "ammonium_hydroxide", "nh3"], "potassium hydroxide": ["KOH", "potassium_hydroxide", "koh"] } # 构建搜索名称列表 search_names = [reagent.lower()] # 添加别名 for base_name, aliases in reagent_aliases.items(): if reagent.lower() in base_name.lower() or base_name.lower() in reagent.lower(): search_names.extend([alias.lower() for alias in aliases]) break # 构建可能的容器名称 possible_names = [] for name in search_names: name_clean = name.replace(" ", "_").replace("-", "_") possible_names.extend([ f"flask_{name_clean}", f"bottle_{name_clean}", f"reagent_{name_clean}", f"acid_{name_clean}" if "acid" in name else f"base_{name_clean}", f"{name_clean}_bottle", f"{name_clean}_flask", name_clean ]) debug_print(f"搜索容器: {len(possible_names)} 个候选名称") # 第一步：通过容器名称匹配 for vessel_name in possible_names: if vessel_name in G.nodes(): debug_print(f"通过名称匹配找到容器: {vessel_name}") return vessel_name # 第二步：通过模糊匹配 for node_id in G.nodes(): if G.nodes[node_id].get('type') == 'container': node_name = G.nodes[node_id].get('name', '').lower() # 检查是否包含任何搜索名称 for search_name in search_names: if search_name in node_id.lower() or search_name in node_name: debug_print(f"通过模糊匹配找到容器: {node_id}") return node_id # 第三步：通过液体类型匹配 for node_id in G.nodes(): if G.nodes[node_id].get('type') == 'container': vessel_data = G.nodes[node_id].get('data', {}) liquids = vessel_data.get('liquid', []) for liquid in liquids: if isinstance(liquid, dict): liquid_type = (liquid.get('liquid_type') or liquid.get('name', '')).lower() reagent_name = vessel_data.get('reagent_name', '').lower() for search_name in search_names: if search_name in liquid_type or search_name in reagent_name: debug_print(f"通过液体类型匹配找到容器: {node_id}") return node_id # 列出可用容器帮助调试 available_containers = [node_id for node_id in G.nodes() if G.nodes[node_id].get('type') == 'container'] debug_print(f"所有匹配方法失败，可用容器: {available_containers}") raise ValueError(f"找不到试剂 '{reagent}' 对应的容器。尝试了: {possible_names[:10]}...") def calculate_reagent_volume(target_ph_value: float, reagent: str, vessel_volume: float = 100.0) -> float: """ 估算需要的试剂体积来调节pH Args: target_ph_value: 目标pH值 reagent: 试剂名称 vessel_volume: 容器体积 (mL) Returns: float: 估算的试剂体积 (mL) """ debug_print(f"计算试剂体积: pH={target_ph_value}, reagent={reagent}, vessel={vessel_volume}mL") # 简化的pH调节体积估算 if "acid" in reagent.lower() or "hcl" in reagent.lower(): if target_ph_value < 3: volume = vessel_volume * 0.05 elif target_ph_value < 5: volume = vessel_volume * 0.02 else: volume = vessel_volume * 0.01 elif "hydroxide" in reagent.lower() or "naoh" in reagent.lower(): if target_ph_value > 11: volume = vessel_volume * 0.05 elif target_ph_value > 9: volume = vessel_volume * 0.02 else: volume = vessel_volume * 0.01 else: # 未知试剂，使用默认值 volume = vessel_volume * 0.01 debug_print(f"估算试剂体积: {volume:.2f}mL") return volume def generate_adjust_ph_protocol( G: nx.DiGraph, vessel:Union[dict,str], # 🔧 修改：从字符串改为字典类型 ph_value: float, reagent: str, **kwargs ) -> List[Dict[str, Any]]: """ 生成调节pH的协议序列 Args: G: 有向图，节点为容器和设备 vessel: 目标容器字典（需要调节pH的容器） ph_value: 目标pH值（从XDL传入） reagent: 酸碱试剂名称（从XDL传入） **kwargs: 其他可选参数，使用默认值 Returns: List[Dict[str, Any]]: 动作序列 """ vessel_id, vessel_data = get_vessel(vessel) if not vessel_id: raise ValueError("vessel 参数无效，必须包含id字段或直接提供容器ID") debug_print(f"pH调节协议: vessel={vessel_id}, ph={ph_value}, reagent='{reagent}'") action_sequence = [] # 从kwargs中获取可选参数 volume = kwargs.get('volume', 0.0) stir = kwargs.get('stir', True) stir_speed = kwargs.get('stir_speed', 300.0) stir_time = kwargs.get('stir_time', 60.0) settling_time = kwargs.get('settling_time', 30.0) # 开始处理 action_sequence.append(create_action_log(f"开始调节pH至 {ph_value}", "🧪")) action_sequence.append(create_action_log(f"目标容器: {vessel_id}", "🥼")) action_sequence.append(create_action_log(f"使用试剂: {reagent}", "⚗️")) # 1. 验证目标容器存在 if vessel_id not in G.nodes(): raise ValueError(f"目标容器 '{vessel_id}' 不存在于系统中") action_sequence.append(create_action_log("目标容器验证通过", "✅")) # 2. 查找酸碱试剂容器 action_sequence.append(create_action_log("正在查找试剂容器...", "🔍")) try: reagent_vessel = find_acid_base_vessel(G, reagent) action_sequence.append(create_action_log(f"找到试剂容器: {reagent_vessel}", "🧪")) except ValueError as e: action_sequence.append(create_action_log(f"试剂容器查找失败: {str(e)}", "❌")) raise ValueError(f"无法找到试剂 '{reagent}': {str(e)}") # 3. 体积估算 if volume <= 0: action_sequence.append(create_action_log("开始自动估算试剂体积", "🧮")) # 获取目标容器的体积信息 vessel_data = G.nodes[vessel_id].get('data', {}) vessel_volume = vessel_data.get('max_volume', 100.0) estimated_volume = calculate_reagent_volume(ph_value, reagent, vessel_volume) volume = estimated_volume action_sequence.append(create_action_log(f"估算试剂体积: {volume:.2f}mL", "📊")) else: action_sequence.append(create_action_log(f"使用指定体积: {volume}mL", "📏")) # 4. 验证路径存在 action_sequence.append(create_action_log("验证转移路径...", "🛤️")) try: path = nx.shortest_path(G, source=reagent_vessel, target=vessel_id) action_sequence.append(create_action_log(f"找到转移路径: {' -> '.join(path)}", "🛤️")) except nx.NetworkXNoPath: action_sequence.append(create_action_log("转移路径不存在", "❌")) raise ValueError(f"从试剂容器 '{reagent_vessel}' 到目标容器 '{vessel_id}' 没有可用路径") # 5. 搅拌器设置 stirrer_id = None if stir: action_sequence.append(create_action_log("准备启动搅拌器", "🌪️")) try: stirrer_id = find_connected_stirrer(G, vessel_id) if stirrer_id: action_sequence.append(create_action_log(f"启动搅拌器 {stirrer_id} (速度: {stir_speed}rpm)", "🔄")) action_sequence.append({ "device_id": stirrer_id, "action_name": "start_stir", "action_kwargs": { "vessel": {"id": vessel_id}, "stir_speed": stir_speed, "purpose": f"pH调节: 启动搅拌，准备添加 {reagent}" } }) # 等待搅拌稳定 action_sequence.append(create_action_log("等待搅拌稳定...", "⏳")) action_sequence.append({ "action_name": "wait", "action_kwargs": {"time": 5} }) else: action_sequence.append(create_action_log("未找到搅拌器，跳过搅拌", "⚠️")) except Exception as e: action_sequence.append(create_action_log(f"搅拌器配置失败: {str(e)}", "❌")) else: action_sequence.append(create_action_log("跳过搅拌设置", "⏭️")) # 6. 试剂添加 action_sequence.append(create_action_log(f"开始添加试剂 {volume:.2f}mL", "🚰")) # 计算添加时间（pH调节需要缓慢添加） addition_time = max(30.0, volume * 2.0) action_sequence.append(create_action_log(f"设置添加时间: {addition_time:.0f}s (缓慢注入)", "⏱️")) try: action_sequence.append(create_action_log("调用泵协议进行试剂转移", "🔄")) pump_actions = generate_pump_protocol_with_rinsing( G=G, from_vessel=reagent_vessel, to_vessel=vessel_id, volume=volume, amount="", time=addition_time, viscous=False, rinsing_solvent="", # pH调节不需要清洗 rinsing_volume=0.0, rinsing_repeats=0, solid=False, flowrate=0.5, # 缓慢注入 transfer_flowrate=0.3 ) action_sequence.extend(pump_actions) action_sequence.append(create_action_log(f"试剂转移完成 ({len(pump_actions)} 个操作)", "✅")) # 体积运算 - 试剂添加成功后更新容器液体体积 if "data" in vessel and "liquid_volume" in vessel["data"]: current_volume = vessel["data"]["liquid_volume"] # 处理不同的体积数据格式 if isinstance(current_volume, list): if len(current_volume) > 0: # 增加体积（添加试剂） vessel["data"]["liquid_volume"][0] += volume else: # 如果列表为空，创建新的体积记录 vessel["data"]["liquid_volume"] = [volume] elif isinstance(current_volume, (int, float)): # 直接数值类型 vessel["data"]["liquid_volume"] += volume else: debug_print(f"未知的体积数据格式: {type(current_volume)}") # 创建新的体积记录 vessel["data"]["liquid_volume"] = volume else: # 确保vessel有data字段 if "data" not in vessel: vessel["data"] = {} vessel["data"]["liquid_volume"] = volume # 🔧 同时更新图中的容器数据 if vessel_id in G.nodes(): vessel_node_data = G.nodes[vessel_id].get('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] += volume else: G.nodes[vessel_id]['data']['liquid_volume'] = [volume] else: G.nodes[vessel_id]['data']['liquid_volume'] = current_node_volume + volume action_sequence.append(create_action_log(f"容器体积已更新 (+{volume:.2f}mL)", "📊")) except Exception as e: debug_print(f"生成泵协议时出错: {str(e)}") action_sequence.append(create_action_log(f"泵协议生成失败: {str(e)}", "❌")) raise ValueError(f"生成泵协议时出错: {str(e)}") # 7. 混合搅拌 if stir and stirrer_id: action_sequence.append(create_action_log(f"开始混合搅拌 {stir_time:.0f}s", "🌀")) action_sequence.append({ "device_id": stirrer_id, "action_name": "stir", "action_kwargs": { "stir_time": stir_time, "stir_speed": stir_speed, "settling_time": settling_time, "purpose": f"pH调节: 混合试剂，目标pH={ph_value}" } }) else: action_sequence.append(create_action_log("跳过混合搅拌", "⏭️")) # 8. 等待平衡 action_sequence.append(create_action_log(f"等待pH平衡 {settling_time:.0f}s", "⚖️")) action_sequence.append({ "action_name": "wait", "action_kwargs": { "time": settling_time, "description": f"等待pH平衡到目标值 {ph_value}" } }) # 9. 完成总结 total_time = addition_time + stir_time + settling_time debug_print(f"pH调节协议完成: {len(action_sequence)} 个动作, {total_time:.0f}s, {volume:.2f}mL {reagent} → {vessel_id} pH {ph_value}") # 添加完成日志 summary_msg = f"pH调节协议完成: {vessel_id} → pH {ph_value} (使用 {volume:.2f}mL {reagent})" action_sequence.append(create_action_log(summary_msg, "🎉")) return action_sequence def generate_adjust_ph_protocol_stepwise( G: nx.DiGraph, vessel: dict, # 🔧 修改：从字符串改为字典类型 ph_value: float, reagent: str, max_volume: float = 10.0, steps: int = 3 ) -> List[Dict[str, Any]]: """ 分步调节pH的协议（更安全，避免过度调节） Args: G: 网络图 vessel: 目标容器字典 ph_value: 目标pH值 reagent: 酸碱试剂 max_volume: 最大试剂体积 steps: 分步数量 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["id"] debug_print(f"分步pH调节: vessel={vessel_id}, ph={ph_value}, reagent={reagent}, max_volume={max_volume}mL, steps={steps}") action_sequence = [] # 每步添加的体积 step_volume = max_volume / steps action_sequence.append(create_action_log(f"开始分步pH调节 ({steps}步)", "🔄")) action_sequence.append(create_action_log(f"每步添加: {step_volume:.2f}mL", "📏")) for i in range(steps): action_sequence.append(create_action_log(f"第 {i+1}/{steps} 步开始", "🚀")) # 生成单步协议 step_actions = generate_adjust_ph_protocol( G=G, vessel=vessel, # 🔧 直接传递vessel字典 ph_value=ph_value, reagent=reagent, volume=step_volume, stir=True, stir_speed=300.0, stir_time=30.0, settling_time=20.0 ) action_sequence.extend(step_actions) action_sequence.append(create_action_log(f"第 {i+1}/{steps} 步完成", "✅")) # 步骤间等待 if i < steps - 1: action_sequence.append(create_action_log("步骤间等待...", "⏳")) action_sequence.append({ "action_name": "wait", "action_kwargs": { "time": 30, "description": f"pH调节第{i+1}步完成，等待下一步" } }) debug_print(f"分步pH调节完成: {len(action_sequence)} 个动作") action_sequence.append(create_action_log("分步pH调节全部完成", "🎉")) return action_sequence # 便捷函数：常用pH调节 def generate_acidify_protocol( G: nx.DiGraph, vessel: dict, # 🔧 修改：从字符串改为字典类型 target_ph: float = 2.0, acid: str = "hydrochloric acid" ) -> List[Dict[str, Any]]: """酸化协议""" vessel_id = vessel["id"] debug_print(f"酸化协议: {vessel_id} → pH {target_ph} ({acid})") return generate_adjust_ph_protocol( G, vessel, target_ph, acid ) def generate_basify_protocol( G: nx.DiGraph, vessel: dict, # 🔧 修改：从字符串改为字典类型 target_ph: float = 12.0, base: str = "sodium hydroxide" ) -> List[Dict[str, Any]]: """碱化协议""" vessel_id = vessel["id"] debug_print(f"碱化协议: {vessel_id} → pH {target_ph} ({base})") return generate_adjust_ph_protocol( G, vessel, target_ph, base ) def generate_neutralize_protocol( G: nx.DiGraph, vessel: dict, # 🔧 修改：从字符串改为字典类型 reagent: str = "sodium hydroxide" ) -> List[Dict[str, Any]]: """中和协议（pH=7）""" vessel_id = vessel["id"] debug_print(f"中和协议: {vessel_id} → pH 7.0 ({reagent})") return generate_adjust_ph_protocol( G, vessel, 7.0, reagent ) # 测试函数 def test_adjust_ph_protocol(): """测试pH调节协议""" # 测试体积计算 test_cases = [ (2.0, "hydrochloric acid", 100.0), (4.0, "hydrochloric acid", 100.0), (12.0, "sodium hydroxide", 100.0), (10.0, "sodium hydroxide", 100.0), (7.0, "unknown reagent", 100.0) ] for ph, reagent, volume in test_cases: result = calculate_reagent_volume(ph, reagent, volume) debug_print(f"{reagent} → pH {ph}: {result:.2f}mL") debug_print("测试完成") if __name__ == "__main__": test_adjust_ph_protocol()