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325 lines
10 KiB
Python
325 lines
10 KiB
Python
from typing import List, Dict, Any, Optional
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import networkx as nx
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import logging
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logger = logging.getLogger(__name__)
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def debug_print(message):
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"""调试输出"""
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print(f"[EVAPORATE] {message}", flush=True)
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logger.info(f"[EVAPORATE] {message}")
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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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debug_print("查找旋转蒸发仪设备...")
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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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debug_print(f"检查指定设备 {vessel}: class={node_class}, type={node_type}")
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# 检查是否为旋转蒸发仪
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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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else:
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debug_print(f"✗ 指定的设备 {vessel} 不存在")
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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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# 跳过非设备节点
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if node_type != 'device':
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continue
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# 检查设备类型
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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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debug_print(f"✓ 找到旋转蒸发仪候选: {node_id} (class: {node_class})")
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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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debug_print(f"✓ 找到旋转蒸发仪候选 (按名称): {node_id}")
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if rotavap_candidates:
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selected = rotavap_candidates[0] # 选择第一个找到的
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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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Args:
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G: 设备图
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rotavap_device: 旋转蒸发仪设备ID
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Returns:
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str: 连接的容器ID，如果没找到返回None
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"""
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debug_print(f"查找与 {rotavap_device} 连接的容器...")
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# 查看旋转蒸发仪的子设备
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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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# 查看邻接的容器
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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: str,
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pressure: float = 0.1,
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temp: float = 60.0,
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time: float = 180.0,
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stir_speed: float = 100.0,
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solvent: str = "",
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**kwargs # 接受任意额外参数，增强兼容性
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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
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Args:
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G: 设备图
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vessel: 容器名称或旋转蒸发仪名称
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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 (秒)，默认180
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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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debug_print("=" * 50)
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debug_print("开始生成蒸发协议")
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debug_print(f"输入参数:")
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debug_print(f" - vessel: {vessel}")
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debug_print(f" - pressure: {pressure} bar")
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debug_print(f" - temp: {temp}°C")
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debug_print(f" - time: {time}s ({time/60:.1f}分钟)")
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debug_print(f" - stir_speed: {stir_speed} RPM")
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debug_print(f" - solvent: '{solvent}'")
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debug_print("=" * 50)
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# === 步骤1: 查找旋转蒸发仪设备 ===
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debug_print("步骤1: 查找旋转蒸发仪设备...")
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# 验证vessel参数
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if not vessel:
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raise ValueError("vessel 参数不能为空")
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# 查找旋转蒸发仪设备
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rotavap_device = find_rotavap_device(G, vessel)
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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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# === 步骤2: 确定目标容器 ===
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debug_print("步骤2: 确定目标容器...")
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target_vessel = vessel
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# 如果vessel就是旋转蒸发仪设备，查找连接的容器
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if vessel == 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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debug_print(f"使用连接的容器: {target_vessel}")
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else:
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debug_print(f"未找到连接的容器，使用设备本身: {rotavap_device}")
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target_vessel = rotavap_device
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elif vessel in G.nodes() and G.nodes[vessel].get('type') == 'container':
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debug_print(f"使用指定的容器: {vessel}")
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target_vessel = vessel
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else:
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debug_print(f"容器 '{vessel}' 不存在或类型不正确，使用旋转蒸发仪设备: {rotavap_device}")
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target_vessel = rotavap_device
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# === 步骤3: 参数验证和修正 ===
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debug_print("步骤3: 参数验证和修正...")
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# 修正参数范围
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if pressure <= 0 or pressure > 1.0:
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debug_print(f"真空度 {pressure} bar 超出范围，修正为 0.1 bar")
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pressure = 0.1
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if temp < 10.0 or temp > 200.0:
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debug_print(f"温度 {temp}°C 超出范围，修正为 60°C")
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temp = 60.0
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if time <= 0:
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debug_print(f"时间 {time}s 无效，修正为 1800s")
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time = 1800.0
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if stir_speed < 10.0 or stir_speed > 300.0:
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debug_print(f"旋转速度 {stir_speed} RPM 超出范围，修正为 100 RPM")
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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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debug_print(f"根据溶剂 '{solvent}' 优化参数...")
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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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debug_print("水系溶剂：提高温度和真空度")
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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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debug_print("易挥发溶剂：降低温度和真空度")
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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("高沸点溶剂：提高温度，降低真空度")
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debug_print(f"最终参数: pressure={pressure}, temp={temp}, time={time}, stir_speed={stir_speed}")
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# === 步骤4: 生成动作序列 ===
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debug_print("步骤4: 生成动作序列...")
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action_sequence = []
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# 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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# 执行蒸发
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debug_print(f"执行蒸发: 设备={rotavap_device}, 容器={target_vessel}")
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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": target_vessel,
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"pressure": pressure,
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"temp": temp,
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"time": time,
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"stir_speed": stir_speed,
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"solvent": solvent
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}
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}
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action_sequence.append(evaporate_action)
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# 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": 30}
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})
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# === 总结 ===
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debug_print("=" * 50)
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debug_print(f"蒸发协议生成完成")
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debug_print(f"总动作数: {len(action_sequence)}")
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debug_print(f"旋转蒸发仪: {rotavap_device}")
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debug_print(f"目标容器: {target_vessel}")
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debug_print(f"蒸发参数: {pressure} bar, {temp}°C, {time}s, {stir_speed} RPM")
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debug_print("=" * 50)
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return action_sequence
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# === 便捷函数 ===
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def generate_quick_evaporate_protocol(
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G: nx.DiGraph,
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vessel: str,
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**kwargs
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) -> List[Dict[str, Any]]:
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"""快速蒸发：低温短时间"""
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return generate_evaporate_protocol(
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G, vessel,
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pressure=0.2,
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temp=40.0,
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time=900.0,
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stir_speed=80.0,
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**kwargs
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)
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def generate_gentle_evaporate_protocol(
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G: nx.DiGraph,
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vessel: str,
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**kwargs
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) -> List[Dict[str, Any]]:
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"""温和蒸发：中等条件"""
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return generate_evaporate_protocol(
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G, vessel,
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pressure=0.1,
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temp=50.0,
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time=2700.0,
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stir_speed=60.0,
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**kwargs
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)
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def generate_high_vacuum_evaporate_protocol(
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G: nx.DiGraph,
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vessel: str,
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**kwargs
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) -> List[Dict[str, Any]]:
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"""高真空蒸发：低温高真空"""
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return generate_evaporate_protocol(
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G, vessel,
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pressure=0.01,
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temp=35.0,
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time=3600.0,
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stir_speed=120.0,
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**kwargs
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)
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def generate_standard_evaporate_protocol(
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G: nx.DiGraph,
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vessel: str,
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**kwargs
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) -> List[Dict[str, Any]]:
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"""标准蒸发：常用参数"""
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return generate_evaporate_protocol(
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G, vessel,
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pressure=0.1,
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temp=60.0,
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time=1800.0,
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stir_speed=100.0,
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**kwargs
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)
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