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修复了部分的protocol因为XDL更新导致的问题 (#61)
* 修复了部分的protocol因为XDL更新导致的问题 但是pumptransfer，add，dissolve，separate还没修，后续还需要写virtual固体加料器 * 补充了四个action * 添加了固体加样器，丰富了json，修改了add protocol * bump version to 0.9.9 * fix bugs from new actions * protocol完整修复版本& bump version to 0.9.10 * 修补了一些单位处理，bump version to 0.9.11 * 优化了全protocol的运行时间，除了pumptransfer相关的还没 * 补充了剩下的几个protocol --------- Co-authored-by: Junhan Chang <changjh@dp.tech> Co-authored-by: Xuwznln <18435084+Xuwznln@users.noreply.github.com>
This commit is contained in:
Kongchang Feng
GitHub
@@ -1,326 +1,366 @@
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from typing import List, Dict, Any
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from typing import List, Dict, Any, Optional, Union
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import networkx as nx
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from .pump_protocol import generate_pump_protocol
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import logging
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import re
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logger = logging.getLogger(__name__)
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def get_vessel_liquid_volume(G: nx.DiGraph, vessel: str) -> float:
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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 parse_time_input(time_input: Union[str, float]) -> float:
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"""
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获取容器中的液体体积
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解析时间输入，支持带单位的字符串
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Args:
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time_input: 时间输入（如 "3 min", "180", "0.5 h" 等）
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Returns:
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float: 时间（秒）
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"""
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if vessel not in G.nodes():
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return 0.0
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if isinstance(time_input, (int, float)):
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debug_print(f"⏱️ 时间输入为数字: {time_input}s ✨")
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return float(time_input)
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vessel_data = G.nodes[vessel].get('data', {})
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liquids = vessel_data.get('liquid', [])
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if not time_input or not str(time_input).strip():
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debug_print(f"⚠️ 时间输入为空，使用默认值: 180s (3分钟) 🕐")
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return 180.0 # 默认3分钟
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total_volume = 0.0
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for liquid in liquids:
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if isinstance(liquid, dict) and 'liquid_volume' in liquid:
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total_volume += liquid['liquid_volume']
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time_str = str(time_input).lower().strip()
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debug_print(f"🔍 解析时间输入: '{time_str}' 📝")
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return total_volume
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# 处理未知时间
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if time_str in ['?', 'unknown', 'tbd']:
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default_time = 180.0 # 默认3分钟
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debug_print(f"❓ 检测到未知时间，使用默认值: {default_time}s (3分钟) 🤷♀️")
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return default_time
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# 移除空格并提取数字和单位
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time_clean = re.sub(r'\s+', '', time_str)
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# 匹配数字和单位的正则表达式
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match = re.match(r'([0-9]*\.?[0-9]+)\s*(s|sec|second|min|minute|h|hr|hour|d|day)?', time_clean)
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if not match:
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# 如果无法解析，尝试直接转换为数字（默认秒）
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try:
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value = float(time_str)
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debug_print(f"✅ 时间解析成功: {time_str} → {value}s（无单位，默认秒）⏰")
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return value
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except ValueError:
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debug_print(f"❌ 无法解析时间: '{time_str}'，使用默认值180s (3分钟) 😅")
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return 180.0
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value = float(match.group(1))
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unit = match.group(2) or 's' # 默认单位为秒
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# 转换为秒
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if unit in ['min', 'minute']:
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time_sec = value * 60.0 # min -> s
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debug_print(f"🕐 时间转换: {value} 分钟 → {time_sec}s ⏰")
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elif unit in ['h', 'hr', 'hour']:
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time_sec = value * 3600.0 # h -> s
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debug_print(f"🕐 时间转换: {value} 小时 → {time_sec}s ({time_sec/60:.1f}分钟) ⏰")
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elif unit in ['d', 'day']:
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time_sec = value * 86400.0 # d -> s
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debug_print(f"🕐 时间转换: {value} 天 → {time_sec}s ({time_sec/3600:.1f}小时) ⏰")
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else: # s, sec, second 或默认
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time_sec = value # 已经是s
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debug_print(f"🕐 时间转换: {value}s → {time_sec}s (已是秒) ⏰")
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return time_sec
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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("🔍 开始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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debug_print(f"🎯 检查指定设备: {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"📋 设备信息 {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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debug_print("🔎 在所有设备中搜索旋转蒸发仪... 🕵️♀️")
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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_rotavap_device(G: nx.DiGraph) -> str:
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"""查找旋转蒸发仪设备"""
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rotavap_nodes = [node for node in G.nodes()
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if (G.nodes[node].get('class') or '') == 'virtual_rotavap']
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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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if rotavap_nodes:
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return rotavap_nodes[0]
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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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raise ValueError("系统中未找到旋转蒸发仪设备")
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def find_solvent_recovery_vessel(G: nx.DiGraph) -> str:
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"""查找溶剂回收容器"""
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possible_names = [
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"flask_distillate",
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"bottle_distillate",
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"vessel_distillate",
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"distillate",
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"solvent_recovery",
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"flask_solvent_recovery",
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"collection_flask"
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]
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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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for vessel_name in possible_names:
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if vessel_name in G.nodes():
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return vessel_name
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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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# 如果找不到专门的回收容器，使用废液容器
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waste_names = ["waste_workup", "flask_waste", "bottle_waste", "waste"]
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for vessel_name in waste_names:
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if vessel_name in G.nodes():
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return vessel_name
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debug_print(f"👶 检查子设备: {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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raise ValueError(f"未找到溶剂回收容器。尝试了以下名称: {possible_names + waste_names}")
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# 查看邻接的容器
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debug_print("🤝 检查邻接设备...")
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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 = 1800.0,
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stir_speed: float = 100.0
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time: Union[str, float] = "180", # 🔧 修改：支持字符串时间
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stir_speed: float = 100.0,
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solvent: str = "",
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**kwargs
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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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蒸发流程：
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1. 液体转移：将待蒸发溶液从源容器转移到旋转蒸发仪
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2. 蒸发操作：执行旋转蒸发
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3. (可选) 溶剂回收：将冷凝的溶剂转移到回收容器
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4. 残留物转移：将浓缩物从旋转蒸发仪转移回原容器或新容器
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生成蒸发操作的协议序列 - 支持单位
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Args:
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G: 有向图，节点为设备和容器，边为流体管道
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vessel: 包含待蒸发溶液的容器名称
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pressure: 蒸发时的真空度 (bar)，默认0.1 bar
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temp: 蒸发时的加热温度 (°C)，默认60°C
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time: 蒸发时间 (秒)，默认1800秒(30分钟)
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stir_speed: 旋转速度 (RPM)，默认100 RPM
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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（支持 "3 min", "180", "0.5 h" 等）
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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]]: 蒸发操作的动作序列
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Raises:
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ValueError: 当找不到必要的设备时抛出异常
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Examples:
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evaporate_actions = generate_evaporate_protocol(G, "reaction_mixture", 0.05, 80.0, 3600.0)
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List[Dict[str, Any]]: 动作序列
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"""
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debug_print("🌟" * 20)
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debug_print("🌪️ 开始生成蒸发协议（支持单位）✨")
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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} (类型: {type(time)})")
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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("🌟" * 20)
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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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debug_print("❌ vessel 参数不能为空! 😱")
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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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debug_print("💥 未找到旋转蒸发仪设备! 😭")
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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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debug_print(f"🎉 成功找到旋转蒸发仪: {rotavap_device} ✨")
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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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debug_print("🔄 vessel就是旋转蒸发仪，查找连接的容器...")
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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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# === 🔧 新增：步骤3：单位解析处理 ===
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debug_print("📍 步骤3: 单位解析处理... ⚡")
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# 解析时间
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final_time = parse_time_input(time)
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debug_print(f"🎯 时间解析完成: {time} → {final_time}s ({final_time/60:.1f}分钟) ⏰✨")
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# === 步骤4: 参数验证和修正 ===
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debug_print("📍 步骤4: 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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else:
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debug_print(f"✅ 真空度 {pressure} bar 在正常范围内 💨")
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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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else:
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debug_print(f"✅ 温度 {temp}°C 在正常范围内 🌡️")
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if final_time <= 0:
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debug_print(f"⚠️ 时间 {final_time}s 无效，修正为 180s (3分钟) ⏰")
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final_time = 180.0
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else:
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debug_print(f"✅ 时间 {final_time}s ({final_time/60:.1f}分钟) 有效 ⏰")
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||||
if stir_speed < 10.0 or stir_speed > 300.0:
|
||||
debug_print(f"⚠️ 旋转速度 {stir_speed} RPM 超出范围，修正为 100 RPM 🌪️")
|
||||
stir_speed = 100.0
|
||||
else:
|
||||
debug_print(f"✅ 旋转速度 {stir_speed} RPM 在正常范围内 🌪️")
|
||||
|
||||
# 根据溶剂优化参数
|
||||
if solvent:
|
||||
debug_print(f"🧪 根据溶剂 '{solvent}' 优化参数... 🔬")
|
||||
solvent_lower = solvent.lower()
|
||||
|
||||
if any(s in solvent_lower for s in ['water', 'aqueous', 'h2o']):
|
||||
temp = max(temp, 80.0)
|
||||
pressure = max(pressure, 0.2)
|
||||
debug_print("💧 水系溶剂：提高温度和真空度 🌡️💨")
|
||||
elif any(s in solvent_lower for s in ['ethanol', 'methanol', 'acetone']):
|
||||
temp = min(temp, 50.0)
|
||||
pressure = min(pressure, 0.05)
|
||||
debug_print("🍺 易挥发溶剂：降低温度和真空度 🌡️💨")
|
||||
elif any(s in solvent_lower for s in ['dmso', 'dmi', 'toluene']):
|
||||
temp = max(temp, 100.0)
|
||||
pressure = min(pressure, 0.01)
|
||||
debug_print("🔥 高沸点溶剂：提高温度，降低真空度 🌡️💨")
|
||||
else:
|
||||
debug_print("🧪 通用溶剂，使用标准参数 ✨")
|
||||
else:
|
||||
debug_print("🤷♀️ 未指定溶剂，使用默认参数 ✨")
|
||||
|
||||
debug_print(f"🎯 最终参数: pressure={pressure} bar 💨, temp={temp}°C 🌡️, time={final_time}s ⏰, stir_speed={stir_speed} RPM 🌪️")
|
||||
|
||||
# === 步骤5: 生成动作序列 ===
|
||||
debug_print("📍 步骤5: 生成动作序列... 🎬")
|
||||
|
||||
action_sequence = []
|
||||
|
||||
print(f"EVAPORATE: 开始生成蒸发协议")
|
||||
print(f" - 源容器: {vessel}")
|
||||
print(f" - 真空度: {pressure} bar")
|
||||
print(f" - 温度: {temp}°C")
|
||||
print(f" - 时间: {time}s ({time/60:.1f}分钟)")
|
||||
print(f" - 旋转速度: {stir_speed} RPM")
|
||||
|
||||
# 验证源容器存在
|
||||
if vessel not in G.nodes():
|
||||
raise ValueError(f"源容器 '{vessel}' 不存在于系统中")
|
||||
|
||||
# 获取源容器中的液体体积
|
||||
source_volume = get_vessel_liquid_volume(G, vessel)
|
||||
print(f"EVAPORATE: 源容器 {vessel} 中有 {source_volume} mL 液体")
|
||||
|
||||
# 查找旋转蒸发仪
|
||||
try:
|
||||
rotavap_id = find_rotavap_device(G)
|
||||
print(f"EVAPORATE: 找到旋转蒸发仪: {rotavap_id}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到旋转蒸发仪: {str(e)}")
|
||||
|
||||
# 查找旋转蒸发仪样品容器
|
||||
rotavap_vessel = None
|
||||
possible_rotavap_vessels = ["rotavap_flask", "rotavap", "flask_rotavap", "evaporation_flask"]
|
||||
for rv in possible_rotavap_vessels:
|
||||
if rv in G.nodes():
|
||||
rotavap_vessel = rv
|
||||
break
|
||||
|
||||
if not rotavap_vessel:
|
||||
raise ValueError(f"未找到旋转蒸发仪样品容器。尝试了: {possible_rotavap_vessels}")
|
||||
|
||||
print(f"EVAPORATE: 找到旋转蒸发仪样品容器: {rotavap_vessel}")
|
||||
|
||||
# 查找溶剂回收容器
|
||||
try:
|
||||
distillate_vessel = find_solvent_recovery_vessel(G)
|
||||
print(f"EVAPORATE: 找到溶剂回收容器: {distillate_vessel}")
|
||||
except ValueError as e:
|
||||
print(f"EVAPORATE: 警告 - {str(e)}")
|
||||
distillate_vessel = None
|
||||
|
||||
# === 简化的体积计算策略 ===
|
||||
if source_volume > 0:
|
||||
# 如果能检测到液体体积，使用实际体积的大部分
|
||||
transfer_volume = min(source_volume * 0.9, 250.0) # 90%或最多250mL
|
||||
print(f"EVAPORATE: 检测到液体体积，将转移 {transfer_volume} mL")
|
||||
else:
|
||||
# 如果检测不到液体体积，默认转移一整瓶 250mL
|
||||
transfer_volume = 250.0
|
||||
print(f"EVAPORATE: 未检测到液体体积，默认转移整瓶 {transfer_volume} mL")
|
||||
|
||||
# === 第一步：将待蒸发溶液转移到旋转蒸发仪 ===
|
||||
print(f"EVAPORATE: 将 {transfer_volume} mL 溶液从 {vessel} 转移到 {rotavap_vessel}")
|
||||
try:
|
||||
transfer_to_rotavap_actions = generate_pump_protocol(
|
||||
G=G,
|
||||
from_vessel=vessel,
|
||||
to_vessel=rotavap_vessel,
|
||||
volume=transfer_volume,
|
||||
flowrate=2.0,
|
||||
transfer_flowrate=2.0
|
||||
)
|
||||
action_sequence.extend(transfer_to_rotavap_actions)
|
||||
except Exception as e:
|
||||
raise ValueError(f"无法将溶液转移到旋转蒸发仪: {str(e)}")
|
||||
|
||||
# 转移后等待
|
||||
wait_action = {
|
||||
# 1. 等待稳定
|
||||
debug_print(" 🔄 动作1: 添加初始等待稳定... ⏳")
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 10}
|
||||
}
|
||||
action_sequence.append(wait_action)
|
||||
})
|
||||
debug_print(" ✅ 初始等待动作已添加 ⏳✨")
|
||||
|
||||
# 2. 执行蒸发
|
||||
debug_print(f" 🌪️ 动作2: 执行蒸发操作...")
|
||||
debug_print(f" 🔧 设备: {rotavap_device}")
|
||||
debug_print(f" 🥽 容器: {target_vessel}")
|
||||
debug_print(f" 💨 真空度: {pressure} bar")
|
||||
debug_print(f" 🌡️ 温度: {temp}°C")
|
||||
debug_print(f" ⏰ 时间: {final_time}s ({final_time/60:.1f}分钟)")
|
||||
debug_print(f" 🌪️ 旋转速度: {stir_speed} RPM")
|
||||
|
||||
# === 第二步：执行旋转蒸发 ===
|
||||
print(f"EVAPORATE: 执行旋转蒸发操作")
|
||||
evaporate_action = {
|
||||
"device_id": rotavap_id,
|
||||
"device_id": rotavap_device,
|
||||
"action_name": "evaporate",
|
||||
"action_kwargs": {
|
||||
"vessel": rotavap_vessel,
|
||||
"vessel": target_vessel,
|
||||
"pressure": pressure,
|
||||
"temp": temp,
|
||||
"time": time,
|
||||
"stir_speed": stir_speed
|
||||
"time": final_time,
|
||||
"stir_speed": stir_speed,
|
||||
"solvent": solvent
|
||||
}
|
||||
}
|
||||
action_sequence.append(evaporate_action)
|
||||
debug_print(" ✅ 蒸发动作已添加 🌪️✨")
|
||||
|
||||
# 蒸发后等待系统稳定
|
||||
wait_action = {
|
||||
# 3. 蒸发后等待
|
||||
debug_print(" 🔄 动作3: 添加蒸发后等待... ⏳")
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 30}
|
||||
}
|
||||
action_sequence.append(wait_action)
|
||||
"action_kwargs": {"time": 10}
|
||||
})
|
||||
debug_print(" ✅ 蒸发后等待动作已添加 ⏳✨")
|
||||
|
||||
# === 第三步：溶剂回收（如果有回收容器）===
|
||||
if distillate_vessel:
|
||||
print(f"EVAPORATE: 回收冷凝溶剂到 {distillate_vessel}")
|
||||
try:
|
||||
condenser_vessel = "rotavap_condenser"
|
||||
if condenser_vessel in G.nodes():
|
||||
# 估算回收体积（约为转移体积的70% - 大部分溶剂被蒸发回收）
|
||||
recovery_volume = transfer_volume * 0.7
|
||||
print(f"EVAPORATE: 预计回收 {recovery_volume} mL 溶剂")
|
||||
|
||||
recovery_actions = generate_pump_protocol(
|
||||
G=G,
|
||||
from_vessel=condenser_vessel,
|
||||
to_vessel=distillate_vessel,
|
||||
volume=recovery_volume,
|
||||
flowrate=3.0,
|
||||
transfer_flowrate=3.0
|
||||
)
|
||||
action_sequence.extend(recovery_actions)
|
||||
else:
|
||||
print("EVAPORATE: 未找到冷凝器容器，跳过溶剂回收")
|
||||
except Exception as e:
|
||||
print(f"EVAPORATE: 溶剂回收失败: {str(e)}")
|
||||
|
||||
# === 第四步：将浓缩物转移回原容器 ===
|
||||
print(f"EVAPORATE: 将浓缩物从旋转蒸发仪转移回 {vessel}")
|
||||
try:
|
||||
# 估算浓缩物体积（约为转移体积的20% - 大部分溶剂已蒸发）
|
||||
concentrate_volume = transfer_volume * 0.2
|
||||
print(f"EVAPORATE: 预计浓缩物体积 {concentrate_volume} mL")
|
||||
|
||||
transfer_back_actions = generate_pump_protocol(
|
||||
G=G,
|
||||
from_vessel=rotavap_vessel,
|
||||
to_vessel=vessel,
|
||||
volume=concentrate_volume,
|
||||
flowrate=1.0, # 浓缩物可能粘稠，用较慢流速
|
||||
transfer_flowrate=1.0
|
||||
)
|
||||
action_sequence.extend(transfer_back_actions)
|
||||
except Exception as e:
|
||||
print(f"EVAPORATE: 将浓缩物转移回容器失败: {str(e)}")
|
||||
|
||||
# === 第五步：清洗旋转蒸发仪 ===
|
||||
print(f"EVAPORATE: 清洗旋转蒸发仪")
|
||||
try:
|
||||
# 查找清洗溶剂
|
||||
cleaning_solvent = None
|
||||
for solvent in ["flask_ethanol", "flask_acetone", "flask_water"]:
|
||||
if solvent in G.nodes():
|
||||
cleaning_solvent = solvent
|
||||
break
|
||||
|
||||
if cleaning_solvent and distillate_vessel:
|
||||
# 用固定量溶剂清洗（不依赖检测体积）
|
||||
cleaning_volume = 50.0 # 固定50mL清洗
|
||||
print(f"EVAPORATE: 用 {cleaning_volume} mL {cleaning_solvent} 清洗")
|
||||
|
||||
# 清洗溶剂加入
|
||||
cleaning_actions = generate_pump_protocol(
|
||||
G=G,
|
||||
from_vessel=cleaning_solvent,
|
||||
to_vessel=rotavap_vessel,
|
||||
volume=cleaning_volume,
|
||||
flowrate=2.0,
|
||||
transfer_flowrate=2.0
|
||||
)
|
||||
action_sequence.extend(cleaning_actions)
|
||||
|
||||
# 将清洗液转移到废液/回收容器
|
||||
waste_actions = generate_pump_protocol(
|
||||
G=G,
|
||||
from_vessel=rotavap_vessel,
|
||||
to_vessel=distillate_vessel, # 使用回收容器作为废液
|
||||
volume=cleaning_volume,
|
||||
flowrate=2.0,
|
||||
transfer_flowrate=2.0
|
||||
)
|
||||
action_sequence.extend(waste_actions)
|
||||
|
||||
except Exception as e:
|
||||
print(f"EVAPORATE: 清洗步骤失败: {str(e)}")
|
||||
|
||||
print(f"EVAPORATE: 生成了 {len(action_sequence)} 个动作")
|
||||
print(f"EVAPORATE: 蒸发协议生成完成")
|
||||
print(f"EVAPORATE: 总处理体积: {transfer_volume} mL")
|
||||
# === 总结 ===
|
||||
debug_print("🎊" * 20)
|
||||
debug_print(f"🎉 蒸发协议生成完成! ✨")
|
||||
debug_print(f"📊 总动作数: {len(action_sequence)} 个 📝")
|
||||
debug_print(f"🌪️ 旋转蒸发仪: {rotavap_device} 🔧")
|
||||
debug_print(f"🥽 目标容器: {target_vessel} 🧪")
|
||||
debug_print(f"⚙️ 蒸发参数: {pressure} bar 💨, {temp}°C 🌡️, {final_time}s ⏰, {stir_speed} RPM 🌪️")
|
||||
debug_print(f"⏱️ 预计总时间: {(final_time + 20)/60:.1f} 分钟 ⌛")
|
||||
debug_print("🎊" * 20)
|
||||
|
||||
return action_sequence
|
||||
|
||||
|
||||
# 便捷函数：常用蒸发方案 - 都使用250mL标准瓶体积
|
||||
def generate_quick_evaporate_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float = 40.0,
|
||||
time: float = 900.0 # 15分钟
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""快速蒸发：低温、短时间、整瓶处理"""
|
||||
return generate_evaporate_protocol(G, vessel, 0.2, temp, time, 80.0)
|
||||
|
||||
|
||||
def generate_gentle_evaporate_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float = 50.0,
|
||||
time: float = 2700.0 # 45分钟
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""温和蒸发：中等条件、较长时间、整瓶处理"""
|
||||
return generate_evaporate_protocol(G, vessel, 0.1, temp, time, 60.0)
|
||||
|
||||
|
||||
def generate_high_vacuum_evaporate_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float = 35.0,
|
||||
time: float = 3600.0 # 1小时
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""高真空蒸发：低温、高真空、长时间、整瓶处理"""
|
||||
return generate_evaporate_protocol(G, vessel, 0.01, temp, time, 120.0)
|
||||
|
||||
|
||||
def generate_standard_evaporate_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""标准蒸发：常用参数、整瓶250mL处理"""
|
||||
return generate_evaporate_protocol(
|
||||
G=G,
|
||||
vessel=vessel,
|
||||
pressure=0.1, # 标准真空度
|
||||
temp=60.0, # 适中温度
|
||||
time=1800.0, # 30分钟
|
||||
stir_speed=100.0 # 适中旋转速度
|
||||
)
|
||||
|
||||
Reference in New Issue
Block a user