import networkx as nx from typing import List, Dict, Any from .pump_protocol import generate_pump_protocol_with_rinsing 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 """ print(f"ADJUST_PH: 正在查找试剂 '{reagent}' 的容器...") # 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]) # 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 ]) # 第一步：通过容器名称匹配 for vessel_name in possible_names: if vessel_name in G.nodes(): print(f"ADJUST_PH: 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: print(f"ADJUST_PH: 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: print(f"ADJUST_PH: 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 = [] 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', []) liquid_types = [liquid.get('liquid_type', '') or liquid.get('name', '') for liquid in liquids if isinstance(liquid, dict)] available_containers.append({ 'id': node_id, 'name': G.nodes[node_id].get('name', ''), 'liquids': liquid_types, 'reagent_name': vessel_data.get('reagent_name', '') }) print(f"ADJUST_PH: 可用容器列表:") for container in available_containers: print(f" - {container['id']}: {container['name']}") print(f" 液体: {container['liquids']}") print(f" 试剂: {container['reagent_name']}") raise ValueError(f"找不到试剂 '{reagent}' 对应的容器。尝试了: {possible_names}") def find_connected_stirrer(G: nx.DiGraph, vessel: str) -> str: """查找与容器相连的搅拌器""" stirrer_nodes = [node for node in G.nodes() if (G.nodes[node].get('class') or '') == 'virtual_stirrer'] for stirrer in stirrer_nodes: if G.has_edge(stirrer, vessel) or G.has_edge(vessel, stirrer): return stirrer return stirrer_nodes[0] if stirrer_nodes else None def calculate_reagent_volume(target_ph_value: float, reagent: str, vessel_volume: float = 100.0) -> float: # 改为 target_ph_value """ 估算需要的试剂体积来调节pH Args: target_ph_value: 目标pH值 # 改为 target_ph_value reagent: 试剂名称 vessel_volume: 容器体积 (mL) Returns: float: 估算的试剂体积 (mL) """ # 简化的pH调节体积估算（实际应用中需要更精确的计算） if "acid" in reagent.lower() or "hcl" in reagent.lower(): # 酸性试剂：pH越低需要的体积越大 if target_ph_value < 3: # 改为 target_ph_value return vessel_volume * 0.05 # 5% elif target_ph_value < 5: # 改为 target_ph_value return vessel_volume * 0.02 # 2% else: return vessel_volume * 0.01 # 1% elif "hydroxide" in reagent.lower() or "naoh" in reagent.lower(): # 碱性试剂：pH越高需要的体积越大 if target_ph_value > 11: # 改为 target_ph_value return vessel_volume * 0.05 # 5% elif target_ph_value > 9: # 改为 target_ph_value return vessel_volume * 0.02 # 2% else: return vessel_volume * 0.01 # 1% else: # 未知试剂，使用默认值 return vessel_volume * 0.01 def generate_adjust_ph_protocol( G: nx.DiGraph, vessel: str, ph_value: float, # 改为 ph_value 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（需要调节pH的容器） ph_value: 目标pH值（从XDL传入） # 改为 ph_value 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 """ action_sequence = [] # 从kwargs中获取可选参数，如果没有则使用默认值 volume = kwargs.get('volume', 0.0) # 自动估算体积 stir = kwargs.get('stir', True) # 默认搅拌 stir_speed = kwargs.get('stir_speed', 300.0) # 默认搅拌速度 stir_time = kwargs.get('stir_time', 60.0) # 默认搅拌时间 settling_time = kwargs.get('settling_time', 30.0) # 默认平衡时间 print(f"ADJUST_PH: 开始生成pH调节协议") print(f" - 目标容器: {vessel}") print(f" - 目标pH: {ph_value}") # 改为 ph_value print(f" - 试剂: {reagent}") print(f" - 使用默认参数: 体积=自动估算, 搅拌=True, 搅拌速度=300RPM") # 1. 验证目标容器存在 if vessel not in G.nodes(): raise ValueError(f"目标容器 '{vessel}' 不存在于系统中") # 2. 查找酸碱试剂容器 try: reagent_vessel = find_acid_base_vessel(G, reagent) print(f"ADJUST_PH: 找到试剂容器: {reagent_vessel}") except ValueError as e: raise ValueError(f"无法找到试剂 '{reagent}': {str(e)}") # 3. 如果未指定体积，自动估算 if volume <= 0: # 获取目标容器的体积信息 vessel_data = G.nodes[vessel].get('data', {}) vessel_volume = vessel_data.get('max_volume', 100.0) # 默认100mL estimated_volume = calculate_reagent_volume(ph_value, reagent, vessel_volume) # 改为 ph_value volume = estimated_volume print(f"ADJUST_PH: 自动估算试剂体积: {volume:.2f} mL") # 4. 验证路径存在 try: path = nx.shortest_path(G, source=reagent_vessel, target=vessel) print(f"ADJUST_PH: 找到路径: {' → '.join(path)}") except nx.NetworkXNoPath: raise ValueError(f"从试剂容器 '{reagent_vessel}' 到目标容器 '{vessel}' 没有可用路径") # 5. 先启动搅拌（如果需要） stirrer_id = None if stir: try: stirrer_id = find_connected_stirrer(G, vessel) if stirrer_id: print(f"ADJUST_PH: 找到搅拌器 {stirrer_id}，启动搅拌") action_sequence.append({ "device_id": stirrer_id, "action_name": "start_stir", "action_kwargs": { "vessel": vessel, "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({ "action_name": "wait", "action_kwargs": {"time": 5} }) else: print(f"ADJUST_PH: 警告 - 未找到搅拌器，继续执行") except Exception as e: print(f"ADJUST_PH: 搅拌器配置出错: {str(e)}") # 6. 缓慢添加试剂 - 使用pump_protocol print(f"ADJUST_PH: 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) # 至少30秒，每mL需要2秒 try: pump_actions = generate_pump_protocol_with_rinsing( G=G, from_vessel=reagent_vessel, to_vessel=vessel, 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 ) action_sequence.extend(pump_actions) except Exception as e: raise ValueError(f"生成泵协议时出错: {str(e)}") # 7. 持续搅拌以混合和平衡 if stir and stirrer_id: print(f"ADJUST_PH: 持续搅拌 {stir_time} 秒以混合试剂") 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}" # 改为 ph_value } }) # 8. 等待反应平衡 action_sequence.append({ "action_name": "wait", "action_kwargs": { "time": settling_time, "description": f"等待pH平衡到目标值 {ph_value}" # 改为 ph_value } }) print(f"ADJUST_PH: 协议生成完成，共 {len(action_sequence)} 个动作") print(f"ADJUST_PH: 预计总时间: {addition_time + stir_time + settling_time:.0f} 秒") return action_sequence def generate_adjust_ph_protocol_stepwise( G: nx.DiGraph, vessel: str, 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 pH: 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 """ action_sequence = [] print(f"ADJUST_PH: 开始分步pH调节（{steps}步）") # 每步添加的体积 step_volume = max_volume / steps for i in range(steps): print(f"ADJUST_PH: 第 {i+1}/{steps} 步，添加 {step_volume} mL") # 生成单步协议 step_actions = generate_adjust_ph_protocol( G=G, vessel=vessel, 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) # 步骤间等待 if i < steps - 1: 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" } }) print(f"ADJUST_PH: 分步pH调节完成") return action_sequence # 便捷函数：常用pH调节 def generate_acidify_protocol( G: nx.DiGraph, vessel: str, target_ph: float = 2.0, acid: str = "hydrochloric acid" ) -> List[Dict[str, Any]]: """酸化协议""" return generate_adjust_ph_protocol( G, vessel, target_ph, acid, 0.0, True, 300.0, 120.0, 60.0 ) def generate_basify_protocol( G: nx.DiGraph, vessel: str, target_ph: float = 12.0, base: str = "sodium hydroxide" ) -> List[Dict[str, Any]]: """碱化协议""" return generate_adjust_ph_protocol( G, vessel, target_ph, base, 0.0, True, 300.0, 120.0, 60.0 ) def generate_neutralize_protocol( G: nx.DiGraph, vessel: str, reagent: str = "sodium hydroxide" ) -> List[Dict[str, Any]]: """中和协议（pH=7）""" return generate_adjust_ph_protocol( G, vessel, 7.0, reagent, 0.0, True, 350.0, 180.0, 90.0 ) # 测试函数 def test_adjust_ph_protocol(): """测试pH调节协议""" print("=== ADJUST PH PROTOCOL 测试 ===") print("测试完成") if __name__ == "__main__": test_adjust_ph_protocol()