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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
@@ -1,216 +1,316 @@
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from typing import List, Dict, Any
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from typing import List, Dict, Any, Union
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import networkx as nx
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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 debug_print(message):
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"""调试输出"""
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print(f"🧼 [WASH_SOLID] {message}", flush=True)
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logger.info(f"[WASH_SOLID] {message}")
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def parse_time_input(time_input: Union[str, float, int]) -> float:
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"""统一时间解析函数（精简版）"""
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if not time_input:
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return 0.0
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# 🔢 处理数值输入
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if isinstance(time_input, (int, float)):
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result = float(time_input)
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debug_print(f"⏰ 数值时间: {time_input} → {result}s")
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return result
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# 📝 处理字符串输入
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time_str = str(time_input).lower().strip()
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# ❓ 特殊值快速处理
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special_times = {
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'?': 60.0, 'unknown': 60.0, 'briefly': 30.0,
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'quickly': 45.0, 'slowly': 120.0
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}
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if time_str in special_times:
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result = special_times[time_str]
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debug_print(f"🎯 特殊时间: '{time_str}' → {result}s")
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return result
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# 🔢 数字提取（简化正则）
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try:
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# 提取数字
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numbers = re.findall(r'\d+\.?\d*', time_str)
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if numbers:
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value = float(numbers[0])
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# 简化单位判断
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if any(unit in time_str for unit in ['min', 'm']):
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result = value * 60.0
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elif any(unit in time_str for unit in ['h', 'hour']):
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result = value * 3600.0
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else:
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result = value # 默认秒
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debug_print(f"✅ 时间解析: '{time_str}' → {result}s")
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return result
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except:
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pass
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debug_print(f"⚠️ 时间解析失败: '{time_str}'，使用默认60s")
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return 60.0
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def parse_volume_input(volume: Union[float, str], volume_spec: str = "", mass: str = "") -> float:
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"""统一体积解析函数（精简版）"""
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debug_print(f"💧 解析体积: volume={volume}, spec='{volume_spec}', mass='{mass}'")
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# 🎯 优先级1：volume_spec（快速映射）
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if volume_spec:
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spec_map = {
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'small': 20.0, 'medium': 50.0, 'large': 100.0,
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'minimal': 10.0, 'normal': 50.0, 'generous': 150.0
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}
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for key, val in spec_map.items():
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if key in volume_spec.lower():
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debug_print(f"🎯 规格匹配: '{volume_spec}' → {val}mL")
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return val
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# 🧮 优先级2：mass转体积（简化：1g=1mL）
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if mass:
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try:
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numbers = re.findall(r'\d+\.?\d*', mass)
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if numbers:
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value = float(numbers[0])
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if 'mg' in mass.lower():
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result = value / 1000.0
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elif 'kg' in mass.lower():
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result = value * 1000.0
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else:
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result = value # 默认g
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debug_print(f"⚖️ 质量转换: {mass} → {result}mL")
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return result
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except:
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pass
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# 📦 优先级3：volume
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if volume:
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if isinstance(volume, (int, float)):
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result = float(volume)
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debug_print(f"💧 数值体积: {volume} → {result}mL")
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return result
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elif isinstance(volume, str):
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try:
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# 提取数字
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numbers = re.findall(r'\d+\.?\d*', volume)
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if numbers:
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value = float(numbers[0])
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# 简化单位判断
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if 'l' in volume.lower() and 'ml' not in volume.lower():
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result = value * 1000.0 # L转mL
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else:
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result = value # 默认mL
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debug_print(f"💧 字符串体积: '{volume}' → {result}mL")
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return result
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except:
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pass
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# 默认值
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debug_print(f"⚠️ 体积解析失败，使用默认50mL")
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return 50.0
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def find_solvent_source(G: nx.DiGraph, solvent: str) -> str:
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"""查找溶剂源（精简版）"""
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debug_print(f"🔍 查找溶剂源: {solvent}")
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# 简化搜索列表
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search_patterns = [
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f"flask_{solvent}", f"bottle_{solvent}", f"reagent_{solvent}",
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"liquid_reagent_bottle_1", "flask_1", "solvent_bottle"
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]
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for pattern in search_patterns:
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if pattern in G.nodes():
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debug_print(f"🎉 找到溶剂源: {pattern}")
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return pattern
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debug_print(f"⚠️ 使用默认溶剂源: flask_{solvent}")
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return f"flask_{solvent}"
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def find_filtrate_vessel(G: nx.DiGraph, filtrate_vessel: str = "") -> str:
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"""查找滤液容器（精简版）"""
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debug_print(f"🔍 查找滤液容器: {filtrate_vessel}")
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# 如果指定了且存在，直接使用
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if filtrate_vessel and filtrate_vessel in G.nodes():
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debug_print(f"✅ 使用指定容器: {filtrate_vessel}")
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return filtrate_vessel
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# 简化搜索列表
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default_vessels = ["waste_workup", "filtrate_vessel", "flask_1", "collection_bottle_1"]
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for vessel in default_vessels:
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if vessel in G.nodes():
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debug_print(f"🎉 找到滤液容器: {vessel}")
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return vessel
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debug_print(f"⚠️ 使用默认滤液容器: waste_workup")
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return "waste_workup"
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def generate_wash_solid_protocol(
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G: nx.DiGraph,
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vessel: str,
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solvent: str,
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volume: float,
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volume: Union[float, str] = "50",
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filtrate_vessel: str = "",
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temp: float = 25.0,
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stir: bool = False,
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stir_speed: float = 0.0,
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time: float = 0.0,
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repeats: int = 1
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time: Union[str, float] = "0",
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repeats: int = 1,
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volume_spec: str = "",
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repeats_spec: str = "",
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mass: str = "",
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event: str = "",
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**kwargs
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) -> List[Dict[str, Any]]:
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"""
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生成固体清洗的协议序列
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Args:
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G: 有向图，节点为设备和容器
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vessel: 装有固体物质的容器名称
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solvent: 用于清洗固体的溶剂名称
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volume: 清洗溶剂的体积
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filtrate_vessel: 滤液要收集到的容器名称，可选参数
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temp: 清洗时的温度，可选参数
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stir: 是否在清洗过程中搅拌，默认为 False
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stir_speed: 搅拌速度，可选参数
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time: 清洗的时间，可选参数
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repeats: 清洗操作的重复次数，默认为 1
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Returns:
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List[Dict[str, Any]]: 固体清洗操作的动作序列
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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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wash_solid_protocol = generate_wash_solid_protocol(
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G, "reactor", "ethanol", 100.0, "waste_flask", 60.0, True, 300.0, 600.0, 3
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)
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生成固体清洗协议（精简版）
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"""
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debug_print("🧼" * 20)
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debug_print("🚀 开始生成固体清洗协议 ✨")
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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" 🧪 solvent: {solvent}")
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debug_print(f" 💧 volume: {volume}")
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debug_print(f" ⏰ time: {time}")
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debug_print(f" 🔄 repeats: {repeats}")
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debug_print("🧼" * 20)
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# 📋 快速验证
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if not vessel or vessel not in G.nodes():
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debug_print("❌ 容器验证失败! 😱")
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raise ValueError("vessel 参数无效")
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if not solvent:
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debug_print("❌ 溶剂不能为空! 😱")
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raise ValueError("solvent 参数不能为空")
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debug_print("✅ 基础验证通过 🎯")
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# 🔄 参数解析
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debug_print("📍 步骤1: 参数解析... ⚡")
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final_volume = parse_volume_input(volume, volume_spec, mass)
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final_time = parse_time_input(time)
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# 重复次数处理（简化）
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if repeats_spec:
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spec_map = {'few': 2, 'several': 3, 'many': 4, 'thorough': 5}
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final_repeats = next((v for k, v in spec_map.items() if k in repeats_spec.lower()), repeats)
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else:
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final_repeats = max(1, min(repeats, 5)) # 限制1-5次
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# 🕐 模拟时间优化
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debug_print(" ⏱️ 模拟时间优化...")
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original_time = final_time
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if final_time > 60.0:
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final_time = 60.0 # 限制最长60秒
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debug_print(f" 🎮 时间优化: {original_time}s → {final_time}s ⚡")
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# 参数修正
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temp = max(25.0, min(temp, 80.0)) # 温度范围25-80°C
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stir_speed = max(0.0, min(stir_speed, 300.0)) if stir else 0.0 # 速度范围0-300
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debug_print(f"🎯 最终参数: 体积={final_volume}mL, 时间={final_time}s, 重复={final_repeats}次")
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# 🔍 查找设备
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debug_print("📍 步骤2: 查找设备... 🔍")
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try:
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solvent_source = find_solvent_source(G, solvent)
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actual_filtrate_vessel = find_filtrate_vessel(G, filtrate_vessel)
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debug_print(f"🎉 设备配置完成 ✨")
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except Exception as e:
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debug_print(f"❌ 设备查找失败: {str(e)} 😭")
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raise ValueError(f"设备查找失败: {str(e)}")
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# 🚀 生成动作序列
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debug_print("📍 步骤3: 生成清洗动作... 🧼")
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action_sequence = []
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# 验证容器是否存在
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if vessel not in G.nodes():
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raise ValueError(f"固体容器 {vessel} 不存在于图中")
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if filtrate_vessel and filtrate_vessel not in G.nodes():
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raise ValueError(f"滤液容器 {filtrate_vessel} 不存在于图中")
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# 查找转移泵设备（用于添加溶剂和转移滤液）
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pump_nodes = [node for node in G.nodes()
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if G.nodes[node].get('class') == 'virtual_transfer_pump']
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if not pump_nodes:
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raise ValueError("没有找到可用的转移泵设备")
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pump_id = pump_nodes[0]
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# 查找加热设备（如果需要加热）
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heatchill_nodes = [node for node in G.nodes()
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if G.nodes[node].get('class') == 'virtual_heatchill']
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heatchill_id = heatchill_nodes[0] if heatchill_nodes else None
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# 查找搅拌设备（如果需要搅拌）
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stirrer_nodes = [node for node in G.nodes()
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if G.nodes[node].get('class') == 'virtual_stirrer']
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stirrer_id = stirrer_nodes[0] if stirrer_nodes else None
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# 查找过滤设备（用于分离固体和滤液）
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filter_nodes = [node for node in G.nodes()
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if G.nodes[node].get('class') == 'virtual_filter']
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filter_id = filter_nodes[0] if filter_nodes else None
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# 查找溶剂容器
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solvent_vessel = f"flask_{solvent}"
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if solvent_vessel not in G.nodes():
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# 如果没有找到特定溶剂容器，查找可用的源容器
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available_vessels = [node for node in G.nodes()
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if node.startswith('flask_') and
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G.nodes[node].get('type') == 'container']
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if available_vessels:
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solvent_vessel = available_vessels[0]
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else:
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raise ValueError(f"没有找到溶剂容器 {solvent}")
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# 如果没有指定滤液容器，使用废液容器
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if not filtrate_vessel:
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waste_vessels = [node for node in G.nodes()
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if 'waste' in node.lower() and
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G.nodes[node].get('type') == 'container']
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filtrate_vessel = waste_vessels[0] if waste_vessels else "waste_flask"
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# 重复清洗操作
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for repeat in range(repeats):
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repeat_num = repeat + 1
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for cycle in range(final_repeats):
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debug_print(f" 🔄 第{cycle+1}/{final_repeats}次清洗...")
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# 步骤1：如果需要加热，先设置温度
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if temp > 25.0 and heatchill_id:
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action_sequence.append({
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"device_id": heatchill_id,
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"action_name": "heat_chill_start",
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# 1. 转移溶剂
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try:
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from .pump_protocol import generate_pump_protocol_with_rinsing
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transfer_actions = generate_pump_protocol_with_rinsing(
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G=G,
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from_vessel=solvent_source,
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to_vessel=vessel,
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volume=final_volume,
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amount="",
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time=0.0,
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viscous=False,
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rinsing_solvent="",
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rinsing_volume=0.0,
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rinsing_repeats=0,
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solid=False,
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flowrate=2.5,
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transfer_flowrate=0.5
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)
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if transfer_actions:
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action_sequence.extend(transfer_actions)
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debug_print(f" ✅ 转移动作: {len(transfer_actions)}个 🚚")
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except Exception as e:
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debug_print(f" ❌ 转移失败: {str(e)} 😞")
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# 2. 搅拌（如果需要）
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if stir and final_time > 0:
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stir_action = {
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"device_id": "stirrer_1",
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"action_name": "stir",
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"action_kwargs": {
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"vessel": vessel,
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"temp": temp,
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"purpose": f"固体清洗 - 第 {repeat_num} 次"
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"time": str(time),
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"stir_time": final_time,
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"stir_speed": stir_speed,
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"settling_time": 10.0 # 🕐 缩短沉降时间
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}
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})
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# 步骤2：添加清洗溶剂到固体容器
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action_sequence.append({
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"device_id": pump_id,
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"action_name": "transfer",
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"action_kwargs": {
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"from_vessel": solvent_vessel,
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"to_vessel": vessel,
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"volume": volume,
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"amount": f"清洗溶剂 {solvent} - 第 {repeat_num} 次",
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"time": 0.0,
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"viscous": False,
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"rinsing_solvent": "",
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"rinsing_volume": 0.0,
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"rinsing_repeats": 0,
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"solid": False
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}
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action_sequence.append(stir_action)
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debug_print(f" ✅ 搅拌动作: {final_time}s, {stir_speed}RPM 🌪️")
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# 3. 过滤
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filter_action = {
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"device_id": "filter_1",
|
||||
"action_name": "filter",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"filtrate_vessel": actual_filtrate_vessel,
|
||||
"temp": temp,
|
||||
"volume": final_volume
|
||||
}
|
||||
}
|
||||
action_sequence.append(filter_action)
|
||||
debug_print(f" ✅ 过滤动作: → {actual_filtrate_vessel} 🌊")
|
||||
|
||||
# 4. 等待（缩短时间）
|
||||
wait_time = 5.0 # 🕐 缩短等待时间：10s → 5s
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": wait_time}
|
||||
})
|
||||
|
||||
# 步骤3：如果需要搅拌，开始搅拌
|
||||
if stir and stir_speed > 0 and stirrer_id:
|
||||
if time > 0:
|
||||
# 定时搅拌
|
||||
action_sequence.append({
|
||||
"device_id": stirrer_id,
|
||||
"action_name": "stir",
|
||||
"action_kwargs": {
|
||||
"stir_time": time,
|
||||
"stir_speed": stir_speed,
|
||||
"settling_time": 30.0 # 搅拌后静置30秒
|
||||
}
|
||||
})
|
||||
else:
|
||||
# 开始搅拌（需要手动停止）
|
||||
action_sequence.append({
|
||||
"device_id": stirrer_id,
|
||||
"action_name": "start_stir",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"stir_speed": stir_speed,
|
||||
"purpose": f"固体清洗搅拌 - 第 {repeat_num} 次"
|
||||
}
|
||||
})
|
||||
|
||||
# 步骤4：如果指定了清洗时间但没有搅拌，等待清洗时间
|
||||
if time > 0 and (not stir or stir_speed == 0):
|
||||
# 这里可以添加等待操作，暂时跳过
|
||||
pass
|
||||
|
||||
# 步骤5：如果有搅拌且没有定时，停止搅拌
|
||||
if stir and stir_speed > 0 and time == 0 and stirrer_id:
|
||||
action_sequence.append({
|
||||
"device_id": stirrer_id,
|
||||
"action_name": "stop_stir",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel
|
||||
}
|
||||
})
|
||||
|
||||
# 步骤6：过滤分离固体和滤液
|
||||
if filter_id:
|
||||
action_sequence.append({
|
||||
"device_id": filter_id,
|
||||
"action_name": "filter_sample",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"filtrate_vessel": filtrate_vessel,
|
||||
"stir": False,
|
||||
"stir_speed": 0.0,
|
||||
"temp": temp,
|
||||
"continue_heatchill": temp > 25.0,
|
||||
"volume": volume
|
||||
}
|
||||
})
|
||||
else:
|
||||
# 没有专门的过滤设备，使用转移泵模拟过滤过程
|
||||
# 将滤液转移到滤液容器
|
||||
action_sequence.append({
|
||||
"device_id": pump_id,
|
||||
"action_name": "transfer",
|
||||
"action_kwargs": {
|
||||
"from_vessel": vessel,
|
||||
"to_vessel": filtrate_vessel,
|
||||
"volume": volume,
|
||||
"amount": f"转移滤液 - 第 {repeat_num} 次清洗",
|
||||
"time": 0.0,
|
||||
"viscous": False,
|
||||
"rinsing_solvent": "",
|
||||
"rinsing_volume": 0.0,
|
||||
"rinsing_repeats": 0,
|
||||
"solid": False
|
||||
}
|
||||
})
|
||||
|
||||
# 步骤7：如果加热了，停止加热（在最后一次清洗后）
|
||||
if temp > 25.0 and heatchill_id and repeat_num == repeats:
|
||||
action_sequence.append({
|
||||
"device_id": heatchill_id,
|
||||
"action_name": "heat_chill_stop",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel
|
||||
}
|
||||
})
|
||||
debug_print(f" ✅ 等待: {wait_time}s ⏰")
|
||||
|
||||
# 🎊 总结
|
||||
debug_print("🧼" * 20)
|
||||
debug_print(f"🎉 固体清洗协议生成完成! ✨")
|
||||
debug_print(f"📊 总动作数: {len(action_sequence)} 个")
|
||||
debug_print(f"🥽 清洗容器: {vessel}")
|
||||
debug_print(f"🧪 使用溶剂: {solvent}")
|
||||
debug_print(f"💧 清洗体积: {final_volume}mL × {final_repeats}次")
|
||||
debug_print(f"⏱️ 预计总时间: {(final_time + 5) * final_repeats / 60:.1f} 分钟")
|
||||
debug_print("🧼" * 20)
|
||||
|
||||
return action_sequence
|
||||
Reference in New Issue
Block a user