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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
File diff suppressed because it is too large
Load Diff
@@ -1,7 +1,30 @@
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import networkx as nx
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import logging
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from typing import List, Dict, Any
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from .pump_protocol import generate_pump_protocol_with_rinsing
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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"[ADJUST_PH] {message}", flush=True)
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logger.info(f"[ADJUST_PH] {message}")
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# 🆕 创建进度日志动作
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def create_action_log(message: str, emoji: str = "📝") -> Dict[str, Any]:
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"""创建一个动作日志"""
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full_message = f"{emoji} {message}"
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debug_print(full_message)
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logger.info(full_message)
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print(f"[ACTION] {full_message}", flush=True)
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return {
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"action_name": "wait",
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"action_kwargs": {
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"time": 0.1,
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"log_message": full_message
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}
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}
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def find_acid_base_vessel(G: nx.DiGraph, reagent: str) -> str:
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"""
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@@ -14,7 +37,7 @@ def find_acid_base_vessel(G: nx.DiGraph, reagent: str) -> str:
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Returns:
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str: 试剂容器ID
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"""
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print(f"ADJUST_PH: 正在查找试剂 '{reagent}' 的容器...")
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debug_print(f"🔍 正在查找试剂 '{reagent}' 的容器...")
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# 常见酸碱试剂的别名映射
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reagent_aliases = {
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@@ -29,11 +52,16 @@ def find_acid_base_vessel(G: nx.DiGraph, reagent: str) -> str:
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# 构建搜索名称列表
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search_names = [reagent.lower()]
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debug_print(f"📋 基础搜索名称: {reagent.lower()}")
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# 添加别名
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for base_name, aliases in reagent_aliases.items():
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if reagent.lower() in base_name.lower() or base_name.lower() in reagent.lower():
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search_names.extend([alias.lower() for alias in aliases])
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debug_print(f"🔗 添加别名: {aliases}")
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break
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debug_print(f"📝 完整搜索列表: {search_names}")
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# 构建可能的容器名称
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possible_names = []
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@@ -49,13 +77,17 @@ def find_acid_base_vessel(G: nx.DiGraph, reagent: str) -> str:
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name_clean
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])
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debug_print(f"🎯 可能的容器名称 (前5个): {possible_names[:5]}... (共{len(possible_names)}个)")
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# 第一步：通过容器名称匹配
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debug_print(f"📋 方法1: 精确名称匹配...")
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for vessel_name in possible_names:
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if vessel_name in G.nodes():
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print(f"ADJUST_PH: 通过名称匹配找到容器: {vessel_name}")
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debug_print(f"✅ 通过名称匹配找到容器: {vessel_name} 🎯")
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return vessel_name
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# 第二步：通过模糊匹配
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debug_print(f"📋 方法2: 模糊名称匹配...")
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for node_id in G.nodes():
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if G.nodes[node_id].get('type') == 'container':
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node_name = G.nodes[node_id].get('name', '').lower()
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@@ -63,10 +95,11 @@ def find_acid_base_vessel(G: nx.DiGraph, reagent: str) -> str:
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# 检查是否包含任何搜索名称
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for search_name in search_names:
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if search_name in node_id.lower() or search_name in node_name:
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print(f"ADJUST_PH: 通过模糊匹配找到容器: {node_id}")
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debug_print(f"✅ 通过模糊匹配找到容器: {node_id} 🔍")
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return node_id
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# 第三步：通过液体类型匹配
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debug_print(f"📋 方法3: 液体类型匹配...")
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for node_id in G.nodes():
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if G.nodes[node_id].get('type') == 'container':
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vessel_data = G.nodes[node_id].get('data', {})
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@@ -79,10 +112,11 @@ def find_acid_base_vessel(G: nx.DiGraph, reagent: str) -> str:
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for search_name in search_names:
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if search_name in liquid_type or search_name in reagent_name:
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print(f"ADJUST_PH: 通过液体类型匹配找到容器: {node_id}")
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debug_print(f"✅ 通过液体类型匹配找到容器: {node_id} 💧")
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return node_id
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# 列出可用容器帮助调试
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debug_print(f"📊 列出可用容器帮助调试...")
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available_containers = []
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for node_id in G.nodes():
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if G.nodes[node_id].get('type') == 'container':
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@@ -98,67 +132,92 @@ def find_acid_base_vessel(G: nx.DiGraph, reagent: str) -> str:
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'reagent_name': vessel_data.get('reagent_name', '')
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})
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print(f"ADJUST_PH: 可用容器列表:")
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debug_print(f"📋 可用容器列表:")
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for container in available_containers:
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print(f" - {container['id']}: {container['name']}")
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print(f" 液体: {container['liquids']}")
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print(f" 试剂: {container['reagent_name']}")
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debug_print(f" - 🧪 {container['id']}: {container['name']}")
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debug_print(f" 💧 液体: {container['liquids']}")
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debug_print(f" 🏷️ 试剂: {container['reagent_name']}")
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raise ValueError(f"找不到试剂 '{reagent}' 对应的容器。尝试了: {possible_names}")
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debug_print(f"❌ 所有匹配方法都失败了")
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raise ValueError(f"找不到试剂 '{reagent}' 对应的容器。尝试了: {possible_names[:10]}...")
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def find_connected_stirrer(G: nx.DiGraph, vessel: str) -> str:
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"""查找与容器相连的搅拌器"""
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debug_print(f"🔍 查找连接到容器 '{vessel}' 的搅拌器...")
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stirrer_nodes = [node for node in G.nodes()
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if (G.nodes[node].get('class') or '') == 'virtual_stirrer']
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debug_print(f"📊 发现 {len(stirrer_nodes)} 个搅拌器: {stirrer_nodes}")
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for stirrer in stirrer_nodes:
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if G.has_edge(stirrer, vessel) or G.has_edge(vessel, stirrer):
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debug_print(f"✅ 找到连接的搅拌器: {stirrer} 🔗")
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return stirrer
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return stirrer_nodes[0] if stirrer_nodes else None
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if stirrer_nodes:
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debug_print(f"⚠️ 未找到直接连接的搅拌器，使用第一个: {stirrer_nodes[0]} 🔄")
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return stirrer_nodes[0]
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debug_print(f"❌ 未找到任何搅拌器")
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return None
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def calculate_reagent_volume(target_ph_value: float, reagent: str, vessel_volume: float = 100.0) -> float: # 改为 target_ph_value
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def calculate_reagent_volume(target_ph_value: float, reagent: str, vessel_volume: float = 100.0) -> float:
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"""
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估算需要的试剂体积来调节pH
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Args:
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target_ph_value: 目标pH值 # 改为 target_ph_value
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target_ph_value: 目标pH值
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reagent: 试剂名称
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vessel_volume: 容器体积 (mL)
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Returns:
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float: 估算的试剂体积 (mL)
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"""
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debug_print(f"🧮 计算试剂体积...")
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debug_print(f" 📍 目标pH: {target_ph_value}")
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debug_print(f" 🧪 试剂: {reagent}")
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debug_print(f" 📏 容器体积: {vessel_volume}mL")
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# 简化的pH调节体积估算（实际应用中需要更精确的计算）
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if "acid" in reagent.lower() or "hcl" in reagent.lower():
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debug_print(f"🍋 检测到酸性试剂")
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# 酸性试剂：pH越低需要的体积越大
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if target_ph_value < 3: # 改为 target_ph_value
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return vessel_volume * 0.05 # 5%
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elif target_ph_value < 5: # 改为 target_ph_value
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return vessel_volume * 0.02 # 2%
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if target_ph_value < 3:
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volume = vessel_volume * 0.05 # 5%
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debug_print(f" 💪 强酸性 (pH<3): 使用 5% 体积")
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elif target_ph_value < 5:
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volume = vessel_volume * 0.02 # 2%
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debug_print(f" 🔸 中酸性 (pH<5): 使用 2% 体积")
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else:
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return vessel_volume * 0.01 # 1%
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volume = vessel_volume * 0.01 # 1%
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debug_print(f" 🔹 弱酸性 (pH≥5): 使用 1% 体积")
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elif "hydroxide" in reagent.lower() or "naoh" in reagent.lower():
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debug_print(f"🧂 检测到碱性试剂")
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# 碱性试剂：pH越高需要的体积越大
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if target_ph_value > 11: # 改为 target_ph_value
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return vessel_volume * 0.05 # 5%
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elif target_ph_value > 9: # 改为 target_ph_value
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return vessel_volume * 0.02 # 2%
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if target_ph_value > 11:
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volume = vessel_volume * 0.05 # 5%
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debug_print(f" 💪 强碱性 (pH>11): 使用 5% 体积")
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elif target_ph_value > 9:
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volume = vessel_volume * 0.02 # 2%
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debug_print(f" 🔸 中碱性 (pH>9): 使用 2% 体积")
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else:
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return vessel_volume * 0.01 # 1%
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volume = vessel_volume * 0.01 # 1%
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debug_print(f" 🔹 弱碱性 (pH≤9): 使用 1% 体积")
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else:
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# 未知试剂，使用默认值
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return vessel_volume * 0.01
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volume = vessel_volume * 0.01
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debug_print(f"❓ 未知试剂类型，使用默认 1% 体积")
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debug_print(f"📊 计算结果: {volume:.2f}mL")
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return volume
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def generate_adjust_ph_protocol(
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G: nx.DiGraph,
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vessel: str,
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ph_value: float, # 改为 ph_value
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ph_value: float,
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reagent: str,
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**kwargs
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) -> List[Dict[str, Any]]:
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@@ -168,13 +227,23 @@ def generate_adjust_ph_protocol(
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Args:
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G: 有向图，节点为容器和设备
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vessel: 目标容器（需要调节pH的容器）
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ph_value: 目标pH值（从XDL传入） # 改为 ph_value
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ph_value: 目标pH值（从XDL传入）
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reagent: 酸碱试剂名称（从XDL传入）
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**kwargs: 其他可选参数，使用默认值
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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("=" * 60)
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debug_print("🧪 开始生成pH调节协议")
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debug_print(f"📋 原始参数:")
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debug_print(f" 🥼 vessel: '{vessel}'")
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debug_print(f" 📊 ph_value: {ph_value}")
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debug_print(f" 🧪 reagent: '{reagent}'")
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debug_print(f" 📦 kwargs: {kwargs}")
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debug_print("=" * 60)
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action_sequence = []
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# 从kwargs中获取可选参数，如果没有则使用默认值
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@@ -184,48 +253,84 @@ def generate_adjust_ph_protocol(
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stir_time = kwargs.get('stir_time', 60.0) # 默认搅拌时间
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settling_time = kwargs.get('settling_time', 30.0) # 默认平衡时间
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print(f"ADJUST_PH: 开始生成pH调节协议")
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print(f" - 目标容器: {vessel}")
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print(f" - 目标pH: {ph_value}") # 改为 ph_value
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print(f" - 试剂: {reagent}")
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print(f" - 使用默认参数: 体积=自动估算, 搅拌=True, 搅拌速度=300RPM")
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debug_print(f"🔧 处理后的参数:")
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debug_print(f" 📏 volume: {volume}mL (0.0表示自动估算)")
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debug_print(f" 🌪️ stir: {stir}")
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debug_print(f" 🔄 stir_speed: {stir_speed}rpm")
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debug_print(f" ⏱️ stir_time: {stir_time}s")
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debug_print(f" ⏳ settling_time: {settling_time}s")
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# 开始处理
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action_sequence.append(create_action_log(f"开始调节pH至 {ph_value}", "🧪"))
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action_sequence.append(create_action_log(f"目标容器: {vessel}", "🥼"))
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action_sequence.append(create_action_log(f"使用试剂: {reagent}", "⚗️"))
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# 1. 验证目标容器存在
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debug_print(f"🔍 步骤1: 验证目标容器...")
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if vessel not in G.nodes():
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debug_print(f"❌ 目标容器 '{vessel}' 不存在于系统中")
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raise ValueError(f"目标容器 '{vessel}' 不存在于系统中")
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debug_print(f"✅ 目标容器验证通过")
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action_sequence.append(create_action_log("目标容器验证通过", "✅"))
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# 2. 查找酸碱试剂容器
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debug_print(f"🔍 步骤2: 查找试剂容器...")
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action_sequence.append(create_action_log("正在查找试剂容器...", "🔍"))
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try:
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reagent_vessel = find_acid_base_vessel(G, reagent)
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print(f"ADJUST_PH: 找到试剂容器: {reagent_vessel}")
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debug_print(f"✅ 找到试剂容器: {reagent_vessel}")
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action_sequence.append(create_action_log(f"找到试剂容器: {reagent_vessel}", "🧪"))
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except ValueError as e:
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debug_print(f"❌ 无法找到试剂容器: {str(e)}")
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action_sequence.append(create_action_log(f"试剂容器查找失败: {str(e)}", "❌"))
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raise ValueError(f"无法找到试剂 '{reagent}': {str(e)}")
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# 3. 如果未指定体积，自动估算
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# 3. 体积估算
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debug_print(f"🔍 步骤3: 体积处理...")
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if volume <= 0:
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action_sequence.append(create_action_log("开始自动估算试剂体积", "🧮"))
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# 获取目标容器的体积信息
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vessel_data = G.nodes[vessel].get('data', {})
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vessel_volume = vessel_data.get('max_volume', 100.0) # 默认100mL
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debug_print(f"📏 容器最大体积: {vessel_volume}mL")
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estimated_volume = calculate_reagent_volume(ph_value, reagent, vessel_volume) # 改为 ph_value
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estimated_volume = calculate_reagent_volume(ph_value, reagent, vessel_volume)
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volume = estimated_volume
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print(f"ADJUST_PH: 自动估算试剂体积: {volume:.2f} mL")
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debug_print(f"✅ 自动估算试剂体积: {volume:.2f} mL")
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action_sequence.append(create_action_log(f"估算试剂体积: {volume:.2f}mL", "📊"))
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else:
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debug_print(f"📏 使用指定体积: {volume}mL")
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action_sequence.append(create_action_log(f"使用指定体积: {volume}mL", "📏"))
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# 4. 验证路径存在
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debug_print(f"🔍 步骤4: 路径验证...")
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action_sequence.append(create_action_log("验证转移路径...", "🛤️"))
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try:
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path = nx.shortest_path(G, source=reagent_vessel, target=vessel)
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print(f"ADJUST_PH: 找到路径: {' → '.join(path)}")
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debug_print(f"✅ 找到路径: {' → '.join(path)}")
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action_sequence.append(create_action_log(f"找到转移路径: {' → '.join(path)}", "🛤️"))
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except nx.NetworkXNoPath:
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debug_print(f"❌ 无法找到转移路径")
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action_sequence.append(create_action_log("转移路径不存在", "❌"))
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raise ValueError(f"从试剂容器 '{reagent_vessel}' 到目标容器 '{vessel}' 没有可用路径")
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# 5. 先启动搅拌（如果需要）
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# 5. 搅拌器设置
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debug_print(f"🔍 步骤5: 搅拌器设置...")
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stirrer_id = None
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if stir:
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action_sequence.append(create_action_log("准备启动搅拌器", "🌪️"))
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||||
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")
|
||||
debug_print(f"✅ 找到搅拌器 {stirrer_id}，启动搅拌")
|
||||
action_sequence.append(create_action_log(f"启动搅拌器 {stirrer_id} (速度: {stir_speed}rpm)", "🔄"))
|
||||
|
||||
action_sequence.append({
|
||||
"device_id": stirrer_id,
|
||||
"action_name": "start_stir",
|
||||
@@ -237,23 +342,34 @@ def generate_adjust_ph_protocol(
|
||||
})
|
||||
|
||||
# 等待搅拌稳定
|
||||
action_sequence.append(create_action_log("等待搅拌稳定...", "⏳"))
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 5}
|
||||
})
|
||||
else:
|
||||
print(f"ADJUST_PH: 警告 - 未找到搅拌器，继续执行")
|
||||
debug_print(f"⚠️ 未找到搅拌器，继续执行")
|
||||
action_sequence.append(create_action_log("未找到搅拌器，跳过搅拌", "⚠️"))
|
||||
|
||||
except Exception as e:
|
||||
print(f"ADJUST_PH: 搅拌器配置出错: {str(e)}")
|
||||
debug_print(f"❌ 搅拌器配置出错: {str(e)}")
|
||||
action_sequence.append(create_action_log(f"搅拌器配置失败: {str(e)}", "❌"))
|
||||
else:
|
||||
debug_print(f"📋 跳过搅拌设置")
|
||||
action_sequence.append(create_action_log("跳过搅拌设置", "⏭️"))
|
||||
|
||||
# 6. 缓慢添加试剂 - 使用pump_protocol
|
||||
print(f"ADJUST_PH: 开始添加试剂 {volume:.2f} mL")
|
||||
# 6. 试剂添加
|
||||
debug_print(f"🔍 步骤6: 试剂添加...")
|
||||
action_sequence.append(create_action_log(f"开始添加试剂 {volume:.2f}mL", "🚰"))
|
||||
|
||||
# 计算添加时间（pH调节需要缓慢添加）
|
||||
addition_time = max(30.0, volume * 2.0) # 至少30秒，每mL需要2秒
|
||||
debug_print(f"⏱️ 计算添加时间: {addition_time}s (缓慢注入)")
|
||||
action_sequence.append(create_action_log(f"设置添加时间: {addition_time:.0f}s (缓慢注入)", "⏱️"))
|
||||
|
||||
try:
|
||||
action_sequence.append(create_action_log("调用泵协议进行试剂转移", "🔄"))
|
||||
|
||||
pump_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=reagent_vessel,
|
||||
@@ -266,17 +382,24 @@ def generate_adjust_ph_protocol(
|
||||
rinsing_volume=0.0,
|
||||
rinsing_repeats=0,
|
||||
solid=False,
|
||||
flowrate=0.5 # 缓慢注入
|
||||
flowrate=0.5, # 缓慢注入
|
||||
transfer_flowrate=0.3
|
||||
)
|
||||
|
||||
action_sequence.extend(pump_actions)
|
||||
debug_print(f"✅ 泵协议生成完成，添加了 {len(pump_actions)} 个动作")
|
||||
action_sequence.append(create_action_log(f"试剂转移完成 ({len(pump_actions)} 个操作)", "✅"))
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f"❌ 生成泵协议时出错: {str(e)}")
|
||||
action_sequence.append(create_action_log(f"泵协议生成失败: {str(e)}", "❌"))
|
||||
raise ValueError(f"生成泵协议时出错: {str(e)}")
|
||||
|
||||
# 7. 持续搅拌以混合和平衡
|
||||
# 7. 混合搅拌
|
||||
if stir and stirrer_id:
|
||||
print(f"ADJUST_PH: 持续搅拌 {stir_time} 秒以混合试剂")
|
||||
debug_print(f"🔍 步骤7: 混合搅拌...")
|
||||
action_sequence.append(create_action_log(f"开始混合搅拌 {stir_time:.0f}s", "🌀"))
|
||||
|
||||
action_sequence.append({
|
||||
"device_id": stirrer_id,
|
||||
"action_name": "stir",
|
||||
@@ -284,25 +407,47 @@ def generate_adjust_ph_protocol(
|
||||
"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
|
||||
"purpose": f"pH调节: 混合试剂，目标pH={ph_value}"
|
||||
}
|
||||
})
|
||||
|
||||
debug_print(f"✅ 混合搅拌设置完成")
|
||||
else:
|
||||
debug_print(f"⏭️ 跳过混合搅拌")
|
||||
action_sequence.append(create_action_log("跳过混合搅拌", "⏭️"))
|
||||
|
||||
# 8. 等待平衡
|
||||
debug_print(f"🔍 步骤8: 反应平衡...")
|
||||
action_sequence.append(create_action_log(f"等待pH平衡 {settling_time:.0f}s", "⚖️"))
|
||||
|
||||
# 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
|
||||
"description": f"等待pH平衡到目标值 {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")
|
||||
# 9. 完成总结
|
||||
total_time = addition_time + stir_time + settling_time
|
||||
|
||||
debug_print("=" * 60)
|
||||
debug_print(f"🎉 pH调节协议生成完成")
|
||||
debug_print(f"📊 协议统计:")
|
||||
debug_print(f" 📋 总动作数: {len(action_sequence)}")
|
||||
debug_print(f" ⏱️ 预计总时间: {total_time:.0f}s ({total_time/60:.1f}分钟)")
|
||||
debug_print(f" 🧪 试剂: {reagent}")
|
||||
debug_print(f" 📏 体积: {volume:.2f}mL")
|
||||
debug_print(f" 📊 目标pH: {ph_value}")
|
||||
debug_print(f" 🥼 目标容器: {vessel}")
|
||||
debug_print("=" * 60)
|
||||
|
||||
# 添加完成日志
|
||||
summary_msg = f"pH调节协议完成: {vessel} → pH {ph_value} (使用 {volume:.2f}mL {reagent})"
|
||||
action_sequence.append(create_action_log(summary_msg, "🎉"))
|
||||
|
||||
return action_sequence
|
||||
|
||||
|
||||
def generate_adjust_ph_protocol_stepwise(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
@@ -317,7 +462,7 @@ def generate_adjust_ph_protocol_stepwise(
|
||||
Args:
|
||||
G: 网络图
|
||||
vessel: 目标容器
|
||||
pH: 目标pH值
|
||||
ph_value: 目标pH值
|
||||
reagent: 酸碱试剂
|
||||
max_volume: 最大试剂体积
|
||||
steps: 分步数量
|
||||
@@ -325,15 +470,28 @@ def generate_adjust_ph_protocol_stepwise(
|
||||
Returns:
|
||||
List[Dict[str, Any]]: 动作序列
|
||||
"""
|
||||
action_sequence = []
|
||||
debug_print("=" * 60)
|
||||
debug_print(f"🔄 开始分步pH调节")
|
||||
debug_print(f"📋 分步参数:")
|
||||
debug_print(f" 🥼 vessel: {vessel}")
|
||||
debug_print(f" 📊 ph_value: {ph_value}")
|
||||
debug_print(f" 🧪 reagent: {reagent}")
|
||||
debug_print(f" 📏 max_volume: {max_volume}mL")
|
||||
debug_print(f" 🔢 steps: {steps}")
|
||||
debug_print("=" * 60)
|
||||
|
||||
print(f"ADJUST_PH: 开始分步pH调节（{steps}步）")
|
||||
action_sequence = []
|
||||
|
||||
# 每步添加的体积
|
||||
step_volume = max_volume / steps
|
||||
debug_print(f"📊 每步体积: {step_volume:.2f}mL")
|
||||
|
||||
action_sequence.append(create_action_log(f"开始分步pH调节 ({steps}步)", "🔄"))
|
||||
action_sequence.append(create_action_log(f"每步添加: {step_volume:.2f}mL", "📏"))
|
||||
|
||||
for i in range(steps):
|
||||
print(f"ADJUST_PH: 第 {i+1}/{steps} 步，添加 {step_volume} mL")
|
||||
debug_print(f"🔄 执行第 {i+1}/{steps} 步，添加 {step_volume:.2f}mL")
|
||||
action_sequence.append(create_action_log(f"第 {i+1}/{steps} 步开始", "🚀"))
|
||||
|
||||
# 生成单步协议
|
||||
step_actions = generate_adjust_ph_protocol(
|
||||
@@ -349,9 +507,13 @@ def generate_adjust_ph_protocol_stepwise(
|
||||
)
|
||||
|
||||
action_sequence.extend(step_actions)
|
||||
debug_print(f"✅ 第 {i+1}/{steps} 步完成，添加了 {len(step_actions)} 个动作")
|
||||
action_sequence.append(create_action_log(f"第 {i+1}/{steps} 步完成", "✅"))
|
||||
|
||||
# 步骤间等待
|
||||
if i < steps - 1:
|
||||
debug_print(f"⏳ 步骤间等待30s")
|
||||
action_sequence.append(create_action_log("步骤间等待...", "⏳"))
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
@@ -360,10 +522,11 @@ def generate_adjust_ph_protocol_stepwise(
|
||||
}
|
||||
})
|
||||
|
||||
print(f"ADJUST_PH: 分步pH调节完成")
|
||||
debug_print(f"🎉 分步pH调节完成，共 {len(action_sequence)} 个动作")
|
||||
action_sequence.append(create_action_log("分步pH调节全部完成", "🎉"))
|
||||
|
||||
return action_sequence
|
||||
|
||||
|
||||
# 便捷函数：常用pH调节
|
||||
def generate_acidify_protocol(
|
||||
G: nx.DiGraph,
|
||||
@@ -372,11 +535,11 @@ def generate_acidify_protocol(
|
||||
acid: str = "hydrochloric acid"
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""酸化协议"""
|
||||
debug_print(f"🍋 生成酸化协议: {vessel} → pH {target_ph} (使用 {acid})")
|
||||
return generate_adjust_ph_protocol(
|
||||
G, vessel, target_ph, acid, 0.0, True, 300.0, 120.0, 60.0
|
||||
G, vessel, target_ph, acid
|
||||
)
|
||||
|
||||
|
||||
def generate_basify_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
@@ -384,28 +547,42 @@ def generate_basify_protocol(
|
||||
base: str = "sodium hydroxide"
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""碱化协议"""
|
||||
debug_print(f"🧂 生成碱化协议: {vessel} → pH {target_ph} (使用 {base})")
|
||||
return generate_adjust_ph_protocol(
|
||||
G, vessel, target_ph, base, 0.0, True, 300.0, 120.0, 60.0
|
||||
G, vessel, target_ph, base
|
||||
)
|
||||
|
||||
|
||||
def generate_neutralize_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
reagent: str = "sodium hydroxide"
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""中和协议（pH=7）"""
|
||||
debug_print(f"⚖️ 生成中和协议: {vessel} → pH 7.0 (使用 {reagent})")
|
||||
return generate_adjust_ph_protocol(
|
||||
G, vessel, 7.0, reagent, 0.0, True, 350.0, 180.0, 90.0
|
||||
G, vessel, 7.0, reagent
|
||||
)
|
||||
|
||||
|
||||
# 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")
|
||||
|
||||
debug_print("=== ADJUST PH PROTOCOL 增强版测试 ===")
|
||||
|
||||
# 测试体积计算
|
||||
debug_print("🧮 测试体积计算...")
|
||||
test_cases = [
|
||||
(2.0, "hydrochloric acid", 100.0),
|
||||
(4.0, "hydrochloric acid", 100.0),
|
||||
(12.0, "sodium hydroxide", 100.0),
|
||||
(10.0, "sodium hydroxide", 100.0),
|
||||
(7.0, "unknown reagent", 100.0)
|
||||
]
|
||||
|
||||
for ph, reagent, volume in test_cases:
|
||||
result = calculate_reagent_volume(ph, reagent, volume)
|
||||
debug_print(f"📊 {reagent} → pH {ph}: {result:.2f}mL")
|
||||
|
||||
debug_print("✅ 测试完成")
|
||||
|
||||
if __name__ == "__main__":
|
||||
test_adjust_ph_protocol()
|
||||
File diff suppressed because it is too large
Load Diff
@@ -67,37 +67,47 @@ def generate_dry_protocol(
|
||||
# 默认参数
|
||||
dry_temp = 60.0 # 默认干燥温度 60°C
|
||||
dry_time = 3600.0 # 默认干燥时间 1小时（3600秒）
|
||||
simulation_time = 60.0 # 模拟时间 1分钟
|
||||
|
||||
print(f"DRY: 开始生成干燥协议")
|
||||
print(f" - 化合物: {compound}")
|
||||
print(f" - 容器: {vessel}")
|
||||
print(f" - 干燥温度: {dry_temp}°C")
|
||||
print(f" - 干燥时间: {dry_time/60:.0f} 分钟")
|
||||
print(f"🌡️ DRY: 开始生成干燥协议 ✨")
|
||||
print(f" 🧪 化合物: {compound}")
|
||||
print(f" 🥽 容器: {vessel}")
|
||||
print(f" 🔥 干燥温度: {dry_temp}°C")
|
||||
print(f" ⏰ 干燥时间: {dry_time/60:.0f} 分钟")
|
||||
|
||||
# 1. 验证目标容器存在
|
||||
print(f"\n📋 步骤1: 验证目标容器 '{vessel}' 是否存在...")
|
||||
if vessel not in G.nodes():
|
||||
print(f"DRY: 警告 - 容器 '{vessel}' 不存在于系统中，跳过干燥")
|
||||
print(f"⚠️ DRY: 警告 - 容器 '{vessel}' 不存在于系统中，跳过干燥 😢")
|
||||
return action_sequence
|
||||
print(f"✅ 容器 '{vessel}' 验证通过!")
|
||||
|
||||
# 2. 查找相连的加热器
|
||||
print(f"\n🔍 步骤2: 查找与容器相连的加热器...")
|
||||
heater_id = find_connected_heater(G, vessel)
|
||||
|
||||
if heater_id is None:
|
||||
print(f"DRY: 警告 - 未找到与容器 '{vessel}' 相连的加热器，跳过干燥")
|
||||
print(f"😭 DRY: 警告 - 未找到与容器 '{vessel}' 相连的加热器，跳过干燥")
|
||||
print(f"🎭 添加模拟干燥动作...")
|
||||
# 添加一个等待动作，表示干燥过程（模拟）
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 60.0, # 等待1分钟
|
||||
"time": 10.0, # 模拟等待时间
|
||||
"description": f"模拟干燥 {compound} (无加热器可用)"
|
||||
}
|
||||
})
|
||||
print(f"📄 DRY: 协议生成完成，共 {len(action_sequence)} 个动作 🎯")
|
||||
return action_sequence
|
||||
|
||||
print(f"🎉 找到加热器: {heater_id}!")
|
||||
|
||||
# 3. 启动加热器进行干燥
|
||||
print(f"DRY: 启动加热器 {heater_id} 进行干燥")
|
||||
print(f"\n🚀 步骤3: 开始执行干燥流程...")
|
||||
print(f"🔥 启动加热器 {heater_id} 进行干燥")
|
||||
|
||||
# 3.1 启动加热
|
||||
print(f" ⚡ 动作1: 启动加热到 {dry_temp}°C...")
|
||||
action_sequence.append({
|
||||
"device_id": heater_id,
|
||||
"action_name": "heat_chill_start",
|
||||
@@ -107,29 +117,35 @@ def generate_dry_protocol(
|
||||
"purpose": f"干燥 {compound}"
|
||||
}
|
||||
})
|
||||
print(f" ✅ 加热器启动命令已添加 🔥")
|
||||
|
||||
# 3.2 等待温度稳定
|
||||
print(f" ⏳ 动作2: 等待温度稳定...")
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 60.0,
|
||||
"time": 10.0,
|
||||
"description": f"等待温度稳定到 {dry_temp}°C"
|
||||
}
|
||||
})
|
||||
print(f" ✅ 温度稳定等待命令已添加 🌡️")
|
||||
|
||||
# 3.3 保持干燥温度
|
||||
print(f" 🔄 动作3: 保持干燥温度 {simulation_time/60:.0f} 分钟...")
|
||||
action_sequence.append({
|
||||
"device_id": heater_id,
|
||||
"action_name": "heat_chill",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"temp": dry_temp,
|
||||
"time": dry_time,
|
||||
"time": simulation_time,
|
||||
"purpose": f"干燥 {compound}，保持温度 {dry_temp}°C"
|
||||
}
|
||||
})
|
||||
print(f" ✅ 温度保持命令已添加 🌡️⏰")
|
||||
|
||||
# 3.4 停止加热
|
||||
print(f" ⏹️ 动作4: 停止加热...")
|
||||
action_sequence.append({
|
||||
"device_id": heater_id,
|
||||
"action_name": "heat_chill_stop",
|
||||
@@ -138,18 +154,22 @@ def generate_dry_protocol(
|
||||
"purpose": f"干燥完成，停止加热"
|
||||
}
|
||||
})
|
||||
print(f" ✅ 停止加热命令已添加 🛑")
|
||||
|
||||
# 3.5 等待冷却
|
||||
print(f" ❄️ 动作5: 等待冷却...")
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 300.0, # 等待5分钟冷却
|
||||
"time": 10.0, # 等待10秒冷却
|
||||
"description": f"等待 {compound} 冷却"
|
||||
}
|
||||
})
|
||||
print(f" ✅ 冷却等待命令已添加 🧊")
|
||||
|
||||
print(f"DRY: 协议生成完成，共 {len(action_sequence)} 个动作")
|
||||
print(f"DRY: 预计总时间: {(dry_time + 360)/60:.0f} 分钟")
|
||||
print(f"\n🎊 DRY: 协议生成完成，共 {len(action_sequence)} 个动作 🎯")
|
||||
print(f"⏱️ DRY: 预计总时间: {(dry_time + 360)/60:.0f} 分钟 ⌛")
|
||||
print(f"🏁 所有动作序列准备就绪! ✨")
|
||||
|
||||
return action_sequence
|
||||
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@@ -1,326 +1,366 @@
|
||||
from typing import List, Dict, Any
|
||||
from typing import List, Dict, Any, Optional, Union
|
||||
import networkx as nx
|
||||
from .pump_protocol import generate_pump_protocol
|
||||
import logging
|
||||
import re
|
||||
|
||||
logger = logging.getLogger(__name__)
|
||||
|
||||
def get_vessel_liquid_volume(G: nx.DiGraph, vessel: str) -> float:
|
||||
def debug_print(message):
|
||||
"""调试输出"""
|
||||
print(f"🧪 [EVAPORATE] {message}", flush=True)
|
||||
logger.info(f"[EVAPORATE] {message}")
|
||||
|
||||
def parse_time_input(time_input: Union[str, float]) -> float:
|
||||
"""
|
||||
获取容器中的液体体积
|
||||
解析时间输入，支持带单位的字符串
|
||||
|
||||
Args:
|
||||
time_input: 时间输入（如 "3 min", "180", "0.5 h" 等）
|
||||
|
||||
Returns:
|
||||
float: 时间（秒）
|
||||
"""
|
||||
if vessel not in G.nodes():
|
||||
return 0.0
|
||||
if isinstance(time_input, (int, float)):
|
||||
debug_print(f"⏱️ 时间输入为数字: {time_input}s ✨")
|
||||
return float(time_input)
|
||||
|
||||
vessel_data = G.nodes[vessel].get('data', {})
|
||||
liquids = vessel_data.get('liquid', [])
|
||||
if not time_input or not str(time_input).strip():
|
||||
debug_print(f"⚠️ 时间输入为空，使用默认值: 180s (3分钟) 🕐")
|
||||
return 180.0 # 默认3分钟
|
||||
|
||||
total_volume = 0.0
|
||||
for liquid in liquids:
|
||||
if isinstance(liquid, dict) and 'liquid_volume' in liquid:
|
||||
total_volume += liquid['liquid_volume']
|
||||
time_str = str(time_input).lower().strip()
|
||||
debug_print(f"🔍 解析时间输入: '{time_str}' 📝")
|
||||
|
||||
return total_volume
|
||||
# 处理未知时间
|
||||
if time_str in ['?', 'unknown', 'tbd']:
|
||||
default_time = 180.0 # 默认3分钟
|
||||
debug_print(f"❓ 检测到未知时间，使用默认值: {default_time}s (3分钟) 🤷♀️")
|
||||
return default_time
|
||||
|
||||
# 移除空格并提取数字和单位
|
||||
time_clean = re.sub(r'\s+', '', time_str)
|
||||
|
||||
# 匹配数字和单位的正则表达式
|
||||
match = re.match(r'([0-9]*\.?[0-9]+)\s*(s|sec|second|min|minute|h|hr|hour|d|day)?', time_clean)
|
||||
|
||||
if not match:
|
||||
# 如果无法解析，尝试直接转换为数字（默认秒）
|
||||
try:
|
||||
value = float(time_str)
|
||||
debug_print(f"✅ 时间解析成功: {time_str} → {value}s（无单位，默认秒）⏰")
|
||||
return value
|
||||
except ValueError:
|
||||
debug_print(f"❌ 无法解析时间: '{time_str}'，使用默认值180s (3分钟) 😅")
|
||||
return 180.0
|
||||
|
||||
value = float(match.group(1))
|
||||
unit = match.group(2) or 's' # 默认单位为秒
|
||||
|
||||
# 转换为秒
|
||||
if unit in ['min', 'minute']:
|
||||
time_sec = value * 60.0 # min -> s
|
||||
debug_print(f"🕐 时间转换: {value} 分钟 → {time_sec}s ⏰")
|
||||
elif unit in ['h', 'hr', 'hour']:
|
||||
time_sec = value * 3600.0 # h -> s
|
||||
debug_print(f"🕐 时间转换: {value} 小时 → {time_sec}s ({time_sec/60:.1f}分钟) ⏰")
|
||||
elif unit in ['d', 'day']:
|
||||
time_sec = value * 86400.0 # d -> s
|
||||
debug_print(f"🕐 时间转换: {value} 天 → {time_sec}s ({time_sec/3600:.1f}小时) ⏰")
|
||||
else: # s, sec, second 或默认
|
||||
time_sec = value # 已经是s
|
||||
debug_print(f"🕐 时间转换: {value}s → {time_sec}s (已是秒) ⏰")
|
||||
|
||||
return time_sec
|
||||
|
||||
def find_rotavap_device(G: nx.DiGraph, vessel: str = None) -> Optional[str]:
|
||||
"""
|
||||
在组态图中查找旋转蒸发仪设备
|
||||
|
||||
Args:
|
||||
G: 设备图
|
||||
vessel: 指定的设备名称（可选）
|
||||
|
||||
Returns:
|
||||
str: 找到的旋转蒸发仪设备ID，如果没找到返回None
|
||||
"""
|
||||
debug_print("🔍 开始查找旋转蒸发仪设备... 🌪️")
|
||||
|
||||
# 如果指定了vessel，先检查是否存在且是旋转蒸发仪
|
||||
if vessel:
|
||||
debug_print(f"🎯 检查指定设备: {vessel} 🔧")
|
||||
if vessel in G.nodes():
|
||||
node_data = G.nodes[vessel]
|
||||
node_class = node_data.get('class', '')
|
||||
node_type = node_data.get('type', '')
|
||||
|
||||
debug_print(f"📋 设备信息 {vessel}: class={node_class}, type={node_type}")
|
||||
|
||||
# 检查是否为旋转蒸发仪
|
||||
if any(keyword in str(node_class).lower() for keyword in ['rotavap', 'rotary', 'evaporat']):
|
||||
debug_print(f"🎉 找到指定的旋转蒸发仪: {vessel} ✨")
|
||||
return vessel
|
||||
elif node_type == 'device':
|
||||
debug_print(f"✅ 指定设备存在，尝试直接使用: {vessel} 🔧")
|
||||
return vessel
|
||||
else:
|
||||
debug_print(f"❌ 指定的设备 {vessel} 不存在 😞")
|
||||
|
||||
# 在所有设备中查找旋转蒸发仪
|
||||
debug_print("🔎 在所有设备中搜索旋转蒸发仪... 🕵️♀️")
|
||||
rotavap_candidates = []
|
||||
|
||||
for node_id, node_data in G.nodes(data=True):
|
||||
node_class = node_data.get('class', '')
|
||||
node_type = node_data.get('type', '')
|
||||
|
||||
# 跳过非设备节点
|
||||
if node_type != 'device':
|
||||
continue
|
||||
|
||||
# 检查设备类型
|
||||
if any(keyword in str(node_class).lower() for keyword in ['rotavap', 'rotary', 'evaporat']):
|
||||
rotavap_candidates.append(node_id)
|
||||
debug_print(f"🌟 找到旋转蒸发仪候选: {node_id} (class: {node_class}) 🌪️")
|
||||
elif any(keyword in str(node_id).lower() for keyword in ['rotavap', 'rotary', 'evaporat']):
|
||||
rotavap_candidates.append(node_id)
|
||||
debug_print(f"🌟 找到旋转蒸发仪候选 (按名称): {node_id} 🌪️")
|
||||
|
||||
if rotavap_candidates:
|
||||
selected = rotavap_candidates[0] # 选择第一个找到的
|
||||
debug_print(f"🎯 选择旋转蒸发仪: {selected} 🏆")
|
||||
return selected
|
||||
|
||||
debug_print("😭 未找到旋转蒸发仪设备 💔")
|
||||
return None
|
||||
|
||||
def find_rotavap_device(G: nx.DiGraph) -> str:
|
||||
"""查找旋转蒸发仪设备"""
|
||||
rotavap_nodes = [node for node in G.nodes()
|
||||
if (G.nodes[node].get('class') or '') == 'virtual_rotavap']
|
||||
def find_connected_vessel(G: nx.DiGraph, rotavap_device: str) -> Optional[str]:
|
||||
"""
|
||||
查找与旋转蒸发仪连接的容器
|
||||
|
||||
if rotavap_nodes:
|
||||
return rotavap_nodes[0]
|
||||
Args:
|
||||
G: 设备图
|
||||
rotavap_device: 旋转蒸发仪设备ID
|
||||
|
||||
raise ValueError("系统中未找到旋转蒸发仪设备")
|
||||
|
||||
|
||||
def find_solvent_recovery_vessel(G: nx.DiGraph) -> str:
|
||||
"""查找溶剂回收容器"""
|
||||
possible_names = [
|
||||
"flask_distillate",
|
||||
"bottle_distillate",
|
||||
"vessel_distillate",
|
||||
"distillate",
|
||||
"solvent_recovery",
|
||||
"flask_solvent_recovery",
|
||||
"collection_flask"
|
||||
]
|
||||
Returns:
|
||||
str: 连接的容器ID，如果没找到返回None
|
||||
"""
|
||||
debug_print(f"🔗 查找与 {rotavap_device} 连接的容器... 🥽")
|
||||
|
||||
for vessel_name in possible_names:
|
||||
if vessel_name in G.nodes():
|
||||
return vessel_name
|
||||
# 查看旋转蒸发仪的子设备
|
||||
rotavap_data = G.nodes[rotavap_device]
|
||||
children = rotavap_data.get('children', [])
|
||||
|
||||
# 如果找不到专门的回收容器，使用废液容器
|
||||
waste_names = ["waste_workup", "flask_waste", "bottle_waste", "waste"]
|
||||
for vessel_name in waste_names:
|
||||
if vessel_name in G.nodes():
|
||||
return vessel_name
|
||||
debug_print(f"👶 检查子设备: {children}")
|
||||
for child_id in children:
|
||||
if child_id in G.nodes():
|
||||
child_data = G.nodes[child_id]
|
||||
child_type = child_data.get('type', '')
|
||||
|
||||
if child_type == 'container':
|
||||
debug_print(f"🎉 找到连接的容器: {child_id} 🥽✨")
|
||||
return child_id
|
||||
|
||||
raise ValueError(f"未找到溶剂回收容器。尝试了以下名称: {possible_names + waste_names}")
|
||||
|
||||
# 查看邻接的容器
|
||||
debug_print("🤝 检查邻接设备...")
|
||||
for neighbor in G.neighbors(rotavap_device):
|
||||
neighbor_data = G.nodes[neighbor]
|
||||
neighbor_type = neighbor_data.get('type', '')
|
||||
|
||||
if neighbor_type == 'container':
|
||||
debug_print(f"🎉 找到邻接的容器: {neighbor} 🥽✨")
|
||||
return neighbor
|
||||
|
||||
debug_print("😞 未找到连接的容器 💔")
|
||||
return None
|
||||
|
||||
def generate_evaporate_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
pressure: float = 0.1,
|
||||
temp: float = 60.0,
|
||||
time: float = 1800.0,
|
||||
stir_speed: float = 100.0
|
||||
time: Union[str, float] = "180", # 🔧 修改：支持字符串时间
|
||||
stir_speed: float = 100.0,
|
||||
solvent: str = "",
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成蒸发操作的协议序列
|
||||
|
||||
蒸发流程：
|
||||
1. 液体转移：将待蒸发溶液从源容器转移到旋转蒸发仪
|
||||
2. 蒸发操作：执行旋转蒸发
|
||||
3. (可选) 溶剂回收：将冷凝的溶剂转移到回收容器
|
||||
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
|
||||
生成蒸发操作的协议序列 - 支持单位
|
||||
|
||||
Args:
|
||||
G: 有向图，节点为设备和容器，边为流体管道
|
||||
vessel: 包含待蒸发溶液的容器名称
|
||||
pressure: 蒸发时的真空度 (bar)，默认0.1 bar
|
||||
temp: 蒸发时的加热温度 (°C)，默认60°C
|
||||
time: 蒸发时间 (秒)，默认1800秒(30分钟)
|
||||
stir_speed: 旋转速度 (RPM)，默认100 RPM
|
||||
G: 设备图
|
||||
vessel: 容器名称或旋转蒸发仪名称
|
||||
pressure: 真空度 (bar)，默认0.1
|
||||
temp: 加热温度 (°C)，默认60
|
||||
time: 蒸发时间（支持 "3 min", "180", "0.5 h" 等）
|
||||
stir_speed: 旋转速度 (RPM)，默认100
|
||||
solvent: 溶剂名称（用于参数优化）
|
||||
**kwargs: 其他参数（兼容性）
|
||||
|
||||
Returns:
|
||||
List[Dict[str, Any]]: 蒸发操作的动作序列
|
||||
|
||||
Raises:
|
||||
ValueError: 当找不到必要的设备时抛出异常
|
||||
|
||||
Examples:
|
||||
evaporate_actions = generate_evaporate_protocol(G, "reaction_mixture", 0.05, 80.0, 3600.0)
|
||||
List[Dict[str, Any]]: 动作序列
|
||||
"""
|
||||
|
||||
debug_print("🌟" * 20)
|
||||
debug_print("🌪️ 开始生成蒸发协议（支持单位）✨")
|
||||
debug_print(f"📝 输入参数:")
|
||||
debug_print(f" 🥽 vessel: {vessel}")
|
||||
debug_print(f" 💨 pressure: {pressure} bar")
|
||||
debug_print(f" 🌡️ temp: {temp}°C")
|
||||
debug_print(f" ⏰ time: {time} (类型: {type(time)})")
|
||||
debug_print(f" 🌪️ stir_speed: {stir_speed} RPM")
|
||||
debug_print(f" 🧪 solvent: '{solvent}'")
|
||||
debug_print("🌟" * 20)
|
||||
|
||||
# === 步骤1: 查找旋转蒸发仪设备 ===
|
||||
debug_print("📍 步骤1: 查找旋转蒸发仪设备... 🔍")
|
||||
|
||||
# 验证vessel参数
|
||||
if not vessel:
|
||||
debug_print("❌ vessel 参数不能为空! 😱")
|
||||
raise ValueError("vessel 参数不能为空")
|
||||
|
||||
# 查找旋转蒸发仪设备
|
||||
rotavap_device = find_rotavap_device(G, vessel)
|
||||
if not rotavap_device:
|
||||
debug_print("💥 未找到旋转蒸发仪设备! 😭")
|
||||
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")
|
||||
|
||||
debug_print(f"🎉 成功找到旋转蒸发仪: {rotavap_device} ✨")
|
||||
|
||||
# === 步骤2: 确定目标容器 ===
|
||||
debug_print("📍 步骤2: 确定目标容器... 🥽")
|
||||
|
||||
target_vessel = vessel
|
||||
|
||||
# 如果vessel就是旋转蒸发仪设备，查找连接的容器
|
||||
if vessel == rotavap_device:
|
||||
debug_print("🔄 vessel就是旋转蒸发仪，查找连接的容器...")
|
||||
connected_vessel = find_connected_vessel(G, rotavap_device)
|
||||
if connected_vessel:
|
||||
target_vessel = connected_vessel
|
||||
debug_print(f"✅ 使用连接的容器: {target_vessel} 🥽✨")
|
||||
else:
|
||||
debug_print(f"⚠️ 未找到连接的容器，使用设备本身: {rotavap_device} 🔧")
|
||||
target_vessel = rotavap_device
|
||||
elif vessel in G.nodes() and G.nodes[vessel].get('type') == 'container':
|
||||
debug_print(f"✅ 使用指定的容器: {vessel} 🥽✨")
|
||||
target_vessel = vessel
|
||||
else:
|
||||
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} 🔧")
|
||||
target_vessel = rotavap_device
|
||||
|
||||
# === 🔧 新增：步骤3：单位解析处理 ===
|
||||
debug_print("📍 步骤3: 单位解析处理... ⚡")
|
||||
|
||||
# 解析时间
|
||||
final_time = parse_time_input(time)
|
||||
debug_print(f"🎯 时间解析完成: {time} → {final_time}s ({final_time/60:.1f}分钟) ⏰✨")
|
||||
|
||||
# === 步骤4: 参数验证和修正 ===
|
||||
debug_print("📍 步骤4: 参数验证和修正... 🔧")
|
||||
|
||||
# 修正参数范围
|
||||
if pressure <= 0 or pressure > 1.0:
|
||||
debug_print(f"⚠️ 真空度 {pressure} bar 超出范围，修正为 0.1 bar 💨")
|
||||
pressure = 0.1
|
||||
else:
|
||||
debug_print(f"✅ 真空度 {pressure} bar 在正常范围内 💨")
|
||||
|
||||
if temp < 10.0 or temp > 200.0:
|
||||
debug_print(f"⚠️ 温度 {temp}°C 超出范围，修正为 60°C 🌡️")
|
||||
temp = 60.0
|
||||
else:
|
||||
debug_print(f"✅ 温度 {temp}°C 在正常范围内 🌡️")
|
||||
|
||||
if final_time <= 0:
|
||||
debug_print(f"⚠️ 时间 {final_time}s 无效，修正为 180s (3分钟) ⏰")
|
||||
final_time = 180.0
|
||||
else:
|
||||
debug_print(f"✅ 时间 {final_time}s ({final_time/60:.1f}分钟) 有效 ⏰")
|
||||
|
||||
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
|
||||
)
|
||||
|
||||
@@ -1,304 +1,236 @@
|
||||
from typing import List, Dict, Any
|
||||
from typing import List, Dict, Any, Optional
|
||||
import networkx as nx
|
||||
from .pump_protocol import generate_pump_protocol
|
||||
import logging
|
||||
from .pump_protocol import generate_pump_protocol_with_rinsing
|
||||
|
||||
logger = logging.getLogger(__name__)
|
||||
|
||||
def get_vessel_liquid_volume(G: nx.DiGraph, vessel: str) -> float:
|
||||
"""获取容器中的液体体积"""
|
||||
if vessel not in G.nodes():
|
||||
return 0.0
|
||||
|
||||
vessel_data = G.nodes[vessel].get('data', {})
|
||||
liquids = vessel_data.get('liquid', [])
|
||||
|
||||
total_volume = 0.0
|
||||
for liquid in liquids:
|
||||
if isinstance(liquid, dict) and 'liquid_volume' in liquid:
|
||||
total_volume += liquid['liquid_volume']
|
||||
|
||||
return total_volume
|
||||
|
||||
def debug_print(message):
|
||||
"""调试输出"""
|
||||
print(f"🧪 [FILTER] {message}", flush=True)
|
||||
logger.info(f"[FILTER] {message}")
|
||||
|
||||
def find_filter_device(G: nx.DiGraph) -> str:
|
||||
"""查找过滤器设备"""
|
||||
filter_nodes = [node for node in G.nodes()
|
||||
if (G.nodes[node].get('class') or '') == 'virtual_filter']
|
||||
debug_print("🔍 查找过滤器设备... 🌊")
|
||||
|
||||
if filter_nodes:
|
||||
return filter_nodes[0]
|
||||
# 查找过滤器设备
|
||||
for node in G.nodes():
|
||||
node_data = G.nodes[node]
|
||||
node_class = node_data.get('class', '') or ''
|
||||
|
||||
if 'filter' in node_class.lower() or 'filter' in node.lower():
|
||||
debug_print(f"🎉 找到过滤器设备: {node} ✨")
|
||||
return node
|
||||
|
||||
raise ValueError("系统中未找到过滤器设备")
|
||||
# 如果没找到，寻找可能的过滤器名称
|
||||
debug_print("🔎 在预定义名称中搜索过滤器... 📋")
|
||||
possible_names = ["filter", "filter_1", "virtual_filter", "filtration_unit"]
|
||||
for name in possible_names:
|
||||
if name in G.nodes():
|
||||
debug_print(f"🎉 找到过滤器设备: {name} ✨")
|
||||
return name
|
||||
|
||||
debug_print("😭 未找到过滤器设备 💔")
|
||||
raise ValueError("未找到过滤器设备")
|
||||
|
||||
|
||||
def find_filter_vessel(G: nx.DiGraph) -> str:
|
||||
"""查找过滤器专用容器"""
|
||||
possible_names = [
|
||||
"filter_vessel", # 标准过滤器容器
|
||||
"filtration_vessel", # 备选名称
|
||||
"vessel_filter", # 备选名称
|
||||
"filter_unit", # 备选名称
|
||||
"filter" # 简单名称
|
||||
]
|
||||
def validate_vessel(G: nx.DiGraph, vessel: str, vessel_type: str = "容器") -> None:
|
||||
"""验证容器是否存在"""
|
||||
debug_print(f"🔍 验证{vessel_type}: '{vessel}' 🧪")
|
||||
|
||||
for vessel_name in possible_names:
|
||||
if vessel_name in G.nodes():
|
||||
return vessel_name
|
||||
if not vessel:
|
||||
debug_print(f"❌ {vessel_type}不能为空! 😱")
|
||||
raise ValueError(f"{vessel_type}不能为空")
|
||||
|
||||
raise ValueError(f"未找到过滤器容器。尝试了以下名称: {possible_names}")
|
||||
|
||||
|
||||
def find_filtrate_vessel(G: nx.DiGraph, filtrate_vessel: str = "") -> str:
|
||||
"""查找滤液收集容器"""
|
||||
if filtrate_vessel and filtrate_vessel in G.nodes():
|
||||
return filtrate_vessel
|
||||
if vessel not in G.nodes():
|
||||
debug_print(f"❌ {vessel_type} '{vessel}' 不存在于系统中! 😞")
|
||||
raise ValueError(f"{vessel_type} '{vessel}' 不存在于系统中")
|
||||
|
||||
# 自动查找滤液容器
|
||||
possible_names = [
|
||||
"filtrate_vessel",
|
||||
"collection_bottle_1",
|
||||
"collection_bottle_2",
|
||||
"waste_workup"
|
||||
]
|
||||
|
||||
for vessel_name in possible_names:
|
||||
if vessel_name in G.nodes():
|
||||
return vessel_name
|
||||
|
||||
raise ValueError(f"未找到滤液收集容器。尝试了以下名称: {possible_names}")
|
||||
|
||||
|
||||
def find_connected_heatchill(G: nx.DiGraph, vessel: str) -> str:
|
||||
"""查找与指定容器相连的加热搅拌器"""
|
||||
# 查找所有加热搅拌器节点
|
||||
heatchill_nodes = [node for node in G.nodes()
|
||||
if G.nodes[node].get('class') == 'virtual_heatchill']
|
||||
|
||||
# 检查哪个加热器与目标容器相连
|
||||
for heatchill in heatchill_nodes:
|
||||
if G.has_edge(heatchill, vessel) or G.has_edge(vessel, heatchill):
|
||||
return heatchill
|
||||
|
||||
# 如果没有直接连接，返回第一个可用的加热器
|
||||
if heatchill_nodes:
|
||||
return heatchill_nodes[0]
|
||||
|
||||
raise ValueError(f"未找到与容器 {vessel} 相连的加热搅拌器")
|
||||
|
||||
debug_print(f"✅ {vessel_type} '{vessel}' 验证通过 🎯")
|
||||
|
||||
def generate_filter_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
filtrate_vessel: str = "",
|
||||
stir: bool = False,
|
||||
stir_speed: float = 300.0,
|
||||
temp: float = 25.0,
|
||||
continue_heatchill: bool = False,
|
||||
volume: float = 0.0
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成过滤操作的协议序列，复用 pump_protocol 的成熟算法
|
||||
|
||||
过滤流程：
|
||||
1. 液体转移：将待过滤溶液从源容器转移到过滤器
|
||||
2. 启动加热搅拌：设置温度和搅拌
|
||||
3. 执行过滤：通过过滤器分离固液
|
||||
4. (可选) 继续或停止加热搅拌
|
||||
生成过滤操作的协议序列
|
||||
|
||||
Args:
|
||||
G: 有向图，节点为设备和容器，边为流体管道
|
||||
vessel: 包含待过滤溶液的容器名称
|
||||
filtrate_vessel: 滤液收集容器（可选，自动查找）
|
||||
stir: 是否在过滤过程中搅拌
|
||||
stir_speed: 搅拌速度 (RPM)
|
||||
temp: 过滤温度 (°C)
|
||||
continue_heatchill: 过滤后是否继续加热搅拌
|
||||
volume: 预期过滤体积 (mL)，0表示全部过滤
|
||||
G: 设备图
|
||||
vessel: 过滤容器名称（必需）- 包含需要过滤的混合物
|
||||
filtrate_vessel: 滤液容器名称（可选）- 如果提供则收集滤液
|
||||
**kwargs: 其他参数（兼容性）
|
||||
|
||||
Returns:
|
||||
List[Dict[str, Any]]: 过滤操作的动作序列
|
||||
"""
|
||||
|
||||
debug_print("🌊" * 20)
|
||||
debug_print("🚀 开始生成过滤协议 ✨")
|
||||
debug_print(f"📝 输入参数:")
|
||||
debug_print(f" 🥽 vessel: {vessel}")
|
||||
debug_print(f" 🧪 filtrate_vessel: {filtrate_vessel}")
|
||||
debug_print(f" ⚙️ 其他参数: {kwargs}")
|
||||
debug_print("🌊" * 20)
|
||||
|
||||
action_sequence = []
|
||||
|
||||
print(f"FILTER: 开始生成过滤协议")
|
||||
print(f" - 源容器: {vessel}")
|
||||
print(f" - 滤液容器: {filtrate_vessel}")
|
||||
print(f" - 搅拌: {stir} ({stir_speed} RPM)" if stir else " - 搅拌: 否")
|
||||
print(f" - 过滤温度: {temp}°C")
|
||||
print(f" - 预期过滤体积: {volume} mL" if volume > 0 else " - 预期过滤体积: 全部")
|
||||
print(f" - 继续加热搅拌: {continue_heatchill}")
|
||||
# === 参数验证 ===
|
||||
debug_print("📍 步骤1: 参数验证... 🔧")
|
||||
|
||||
# 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")
|
||||
# 验证必需参数
|
||||
debug_print(" 🔍 验证必需参数...")
|
||||
validate_vessel(G, vessel, "过滤容器")
|
||||
debug_print(" ✅ 必需参数验证完成 🎯")
|
||||
|
||||
# 获取源容器中的液体体积
|
||||
source_volume = get_vessel_liquid_volume(G, vessel)
|
||||
print(f"FILTER: 源容器 {vessel} 中有 {source_volume} mL 液体")
|
||||
|
||||
# 查找过滤器设备
|
||||
try:
|
||||
filter_id = find_filter_device(G)
|
||||
print(f"FILTER: 找到过滤器: {filter_id}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到过滤器: {str(e)}")
|
||||
|
||||
# 查找过滤器容器
|
||||
try:
|
||||
filter_vessel_id = find_filter_vessel(G)
|
||||
print(f"FILTER: 找到过滤器容器: {filter_vessel_id}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到过滤器容器: {str(e)}")
|
||||
|
||||
# 查找滤液收集容器
|
||||
try:
|
||||
actual_filtrate_vessel = find_filtrate_vessel(G, filtrate_vessel)
|
||||
print(f"FILTER: 找到滤液收集容器: {actual_filtrate_vessel}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到滤液收集容器: {str(e)}")
|
||||
|
||||
# 查找加热搅拌器（如果需要温度控制或搅拌）
|
||||
heatchill_id = None
|
||||
if temp != 25.0 or stir or continue_heatchill:
|
||||
try:
|
||||
heatchill_id = find_connected_heatchill(G, filter_vessel_id)
|
||||
print(f"FILTER: 找到加热搅拌器: {heatchill_id}")
|
||||
except ValueError as e:
|
||||
print(f"FILTER: 警告 - {str(e)}")
|
||||
|
||||
# === 简化的体积计算策略 ===
|
||||
if volume > 0:
|
||||
transfer_volume = min(volume, source_volume if source_volume > 0 else volume)
|
||||
print(f"FILTER: 指定过滤体积 {transfer_volume} mL")
|
||||
elif source_volume > 0:
|
||||
transfer_volume = source_volume * 0.9 # 90%
|
||||
print(f"FILTER: 检测到液体体积，将过滤 {transfer_volume} mL")
|
||||
# 验证可选参数
|
||||
debug_print(" 🔍 验证可选参数...")
|
||||
if filtrate_vessel:
|
||||
validate_vessel(G, filtrate_vessel, "滤液容器")
|
||||
debug_print(" 🌊 模式: 过滤并收集滤液 💧")
|
||||
else:
|
||||
transfer_volume = 50.0 # 默认过滤量
|
||||
print(f"FILTER: 未检测到液体体积，默认过滤 {transfer_volume} mL")
|
||||
debug_print(" 🧱 模式: 过滤并收集固体 🔬")
|
||||
debug_print(" ✅ 可选参数验证完成 🎯")
|
||||
|
||||
# === 第一步：启动加热搅拌器（在转移前预热） ===
|
||||
if heatchill_id and (temp != 25.0 or stir):
|
||||
print(f"FILTER: 启动加热搅拌器，温度: {temp}°C，搅拌: {stir}")
|
||||
|
||||
heatchill_action = {
|
||||
"device_id": heatchill_id,
|
||||
"action_name": "heat_chill_start",
|
||||
"action_kwargs": {
|
||||
"vessel": filter_vessel_id,
|
||||
"temp": temp,
|
||||
"purpose": f"过滤过程温度控制和搅拌"
|
||||
}
|
||||
}
|
||||
action_sequence.append(heatchill_action)
|
||||
|
||||
# 等待温度稳定
|
||||
if temp != 25.0:
|
||||
wait_time = min(30, abs(temp - 25.0) * 1.0) # 根据温差估算预热时间
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": wait_time}
|
||||
})
|
||||
# === 查找设备 ===
|
||||
debug_print("📍 步骤2: 查找设备... 🔍")
|
||||
|
||||
# === 第二步：将待过滤溶液转移到过滤器 ===
|
||||
print(f"FILTER: 将 {transfer_volume} mL 溶液从 {vessel} 转移到 {filter_vessel_id}")
|
||||
try:
|
||||
# 使用成熟的 pump_protocol 算法进行液体转移
|
||||
transfer_to_filter_actions = generate_pump_protocol(
|
||||
G=G,
|
||||
from_vessel=vessel,
|
||||
to_vessel=filter_vessel_id,
|
||||
volume=transfer_volume,
|
||||
flowrate=1.0, # 过滤转移用较慢速度，避免扰动
|
||||
transfer_flowrate=1.5
|
||||
)
|
||||
action_sequence.extend(transfer_to_filter_actions)
|
||||
debug_print(" 🔎 搜索过滤器设备...")
|
||||
filter_device = find_filter_device(G)
|
||||
debug_print(f" 🎉 使用过滤器设备: {filter_device} 🌊✨")
|
||||
|
||||
except Exception as e:
|
||||
raise ValueError(f"无法将溶液转移到过滤器: {str(e)}")
|
||||
debug_print(f" ❌ 设备查找失败: {str(e)} 😭")
|
||||
raise ValueError(f"设备查找失败: {str(e)}")
|
||||
|
||||
# 转移后等待
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 5}
|
||||
})
|
||||
# === 转移到过滤器（如果需要）===
|
||||
debug_print("📍 步骤3: 转移到过滤器... 🚚")
|
||||
|
||||
# === 第三步：执行过滤操作（完全按照 Filter.action 参数） ===
|
||||
print(f"FILTER: 执行过滤操作")
|
||||
if vessel != filter_device:
|
||||
debug_print(f" 🚛 需要转移: {vessel} → {filter_device} 📦")
|
||||
|
||||
try:
|
||||
debug_print(" 🔄 开始执行转移操作...")
|
||||
# 使用pump protocol转移液体到过滤器
|
||||
transfer_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=vessel,
|
||||
to_vessel=filter_device,
|
||||
volume=0.0, # 转移所有液体
|
||||
amount="",
|
||||
time=0.0,
|
||||
viscous=False,
|
||||
rinsing_solvent="",
|
||||
rinsing_volume=0.0,
|
||||
rinsing_repeats=0,
|
||||
solid=False,
|
||||
flowrate=2.0,
|
||||
transfer_flowrate=2.0
|
||||
)
|
||||
|
||||
if transfer_actions:
|
||||
action_sequence.extend(transfer_actions)
|
||||
debug_print(f" ✅ 添加了 {len(transfer_actions)} 个转移动作 🚚✨")
|
||||
else:
|
||||
debug_print(" ⚠️ 转移协议返回空序列 🤔")
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f" ❌ 转移失败: {str(e)} 😞")
|
||||
debug_print(" 🔄 继续执行，可能是直接连接的过滤器 🤞")
|
||||
else:
|
||||
debug_print(" ✅ 过滤容器就是过滤器，无需转移 🎯")
|
||||
|
||||
# === 执行过滤操作 ===
|
||||
debug_print("📍 步骤4: 执行过滤操作... 🌊")
|
||||
|
||||
# 构建过滤动作参数
|
||||
debug_print(" ⚙️ 构建过滤参数...")
|
||||
filter_kwargs = {
|
||||
"vessel": filter_device, # 过滤器设备
|
||||
"filtrate_vessel": filtrate_vessel, # 滤液容器（可能为空）
|
||||
"stir": kwargs.get("stir", False),
|
||||
"stir_speed": kwargs.get("stir_speed", 0.0),
|
||||
"temp": kwargs.get("temp", 25.0),
|
||||
"continue_heatchill": kwargs.get("continue_heatchill", False),
|
||||
"volume": kwargs.get("volume", 0.0) # 0表示过滤所有
|
||||
}
|
||||
|
||||
debug_print(f" 📋 过滤参数: {filter_kwargs}")
|
||||
debug_print(" 🌊 开始过滤操作...")
|
||||
|
||||
# 过滤动作
|
||||
filter_action = {
|
||||
"device_id": filter_id,
|
||||
"device_id": filter_device,
|
||||
"action_name": "filter",
|
||||
"action_kwargs": {
|
||||
"vessel": filter_vessel_id,
|
||||
"filtrate_vessel": actual_filtrate_vessel,
|
||||
"stir": stir,
|
||||
"stir_speed": stir_speed,
|
||||
"temp": temp,
|
||||
"continue_heatchill": continue_heatchill,
|
||||
"volume": transfer_volume
|
||||
}
|
||||
"action_kwargs": filter_kwargs
|
||||
}
|
||||
action_sequence.append(filter_action)
|
||||
debug_print(" ✅ 过滤动作已添加 🌊✨")
|
||||
|
||||
# 过滤后等待
|
||||
debug_print(" ⏳ 添加过滤后等待...")
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 10}
|
||||
"action_kwargs": {"time": 10.0}
|
||||
})
|
||||
debug_print(" ✅ 过滤后等待动作已添加 ⏰✨")
|
||||
|
||||
# === 第四步：如果不继续加热搅拌，停止加热器 ===
|
||||
if heatchill_id and not continue_heatchill and (temp != 25.0 or stir):
|
||||
print(f"FILTER: 停止加热搅拌器")
|
||||
# === 收集滤液（如果需要）===
|
||||
debug_print("📍 步骤5: 收集滤液... 💧")
|
||||
|
||||
if filtrate_vessel:
|
||||
debug_print(f" 🧪 收集滤液: {filter_device} → {filtrate_vessel} 💧")
|
||||
|
||||
stop_action = {
|
||||
"device_id": heatchill_id,
|
||||
"action_name": "heat_chill_stop",
|
||||
"action_kwargs": {
|
||||
"vessel": filter_vessel_id
|
||||
}
|
||||
}
|
||||
action_sequence.append(stop_action)
|
||||
try:
|
||||
debug_print(" 🔄 开始执行收集操作...")
|
||||
# 使用pump protocol收集滤液
|
||||
collect_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=filter_device,
|
||||
to_vessel=filtrate_vessel,
|
||||
volume=0.0, # 收集所有滤液
|
||||
amount="",
|
||||
time=0.0,
|
||||
viscous=False,
|
||||
rinsing_solvent="",
|
||||
rinsing_volume=0.0,
|
||||
rinsing_repeats=0,
|
||||
solid=False,
|
||||
flowrate=2.0,
|
||||
transfer_flowrate=2.0
|
||||
)
|
||||
|
||||
if collect_actions:
|
||||
action_sequence.extend(collect_actions)
|
||||
debug_print(f" ✅ 添加了 {len(collect_actions)} 个收集动作 🧪✨")
|
||||
else:
|
||||
debug_print(" ⚠️ 收集协议返回空序列 🤔")
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f" ❌ 收集滤液失败: {str(e)} 😞")
|
||||
debug_print(" 🔄 继续执行，可能滤液直接流入指定容器 🤞")
|
||||
else:
|
||||
debug_print(" 🧱 未指定滤液容器，固体保留在过滤器中 🔬")
|
||||
|
||||
print(f"FILTER: 生成了 {len(action_sequence)} 个动作")
|
||||
print(f"FILTER: 过滤协议生成完成")
|
||||
# === 最终等待 ===
|
||||
debug_print("📍 步骤6: 最终等待... ⏰")
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 5.0}
|
||||
})
|
||||
debug_print(" ✅ 最终等待动作已添加 ⏰✨")
|
||||
|
||||
# === 总结 ===
|
||||
debug_print("🎊" * 20)
|
||||
debug_print(f"🎉 过滤协议生成完成! ✨")
|
||||
debug_print(f"📊 总动作数: {len(action_sequence)} 个 📝")
|
||||
debug_print(f"🥽 过滤容器: {vessel} 🧪")
|
||||
debug_print(f"🌊 过滤器设备: {filter_device} 🔧")
|
||||
debug_print(f"💧 滤液容器: {filtrate_vessel or '无（保留固体）'} 🧱")
|
||||
debug_print(f"⏱️ 预计总时间: {(len(action_sequence) * 5):.0f} 秒 ⌛")
|
||||
debug_print("🎊" * 20)
|
||||
|
||||
return action_sequence
|
||||
|
||||
|
||||
# 便捷函数：常用过滤方案
|
||||
def generate_gravity_filter_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
filtrate_vessel: str = ""
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""重力过滤：室温，无搅拌"""
|
||||
return generate_filter_protocol(G, vessel, filtrate_vessel, False, 0.0, 25.0, False, 0.0)
|
||||
|
||||
|
||||
def generate_hot_filter_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
filtrate_vessel: str = "",
|
||||
temp: float = 60.0
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""热过滤：高温过滤，防止结晶析出"""
|
||||
return generate_filter_protocol(G, vessel, filtrate_vessel, False, 0.0, temp, False, 0.0)
|
||||
|
||||
|
||||
def generate_stirred_filter_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
filtrate_vessel: str = "",
|
||||
stir_speed: float = 200.0
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""搅拌过滤：低速搅拌，防止滤饼堵塞"""
|
||||
return generate_filter_protocol(G, vessel, filtrate_vessel, True, stir_speed, 25.0, False, 0.0)
|
||||
|
||||
|
||||
def generate_hot_stirred_filter_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
filtrate_vessel: str = "",
|
||||
temp: float = 60.0,
|
||||
stir_speed: float = 300.0
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""热搅拌过滤：高温搅拌过滤"""
|
||||
return generate_filter_protocol(G, vessel, filtrate_vessel, True, stir_speed, temp, False, 0.0)
|
||||
@@ -1,373 +1,376 @@
|
||||
from typing import List, Dict, Any, Optional
|
||||
from typing import List, Dict, Any, Union
|
||||
import networkx as nx
|
||||
import logging
|
||||
import re
|
||||
|
||||
logger = logging.getLogger(__name__)
|
||||
|
||||
def debug_print(message):
|
||||
"""调试输出"""
|
||||
print(f"🌡️ [HEATCHILL] {message}", flush=True)
|
||||
logger.info(f"[HEATCHILL] {message}")
|
||||
|
||||
def parse_time_input(time_input: Union[str, float, int]) -> float:
|
||||
"""
|
||||
解析时间输入（统一函数）
|
||||
|
||||
Args:
|
||||
time_input: 时间输入（如 "30 min", "1 h", "300", "?", 60.0）
|
||||
|
||||
Returns:
|
||||
float: 时间（秒）
|
||||
"""
|
||||
if not time_input:
|
||||
return 300.0
|
||||
|
||||
# 🔢 处理数值输入
|
||||
if isinstance(time_input, (int, float)):
|
||||
result = float(time_input)
|
||||
debug_print(f"⏰ 数值时间: {time_input} → {result}s")
|
||||
return result
|
||||
|
||||
# 📝 处理字符串输入
|
||||
time_str = str(time_input).lower().strip()
|
||||
debug_print(f"🔍 解析时间: '{time_str}'")
|
||||
|
||||
# ❓ 特殊值处理
|
||||
special_times = {
|
||||
'?': 300.0, 'unknown': 300.0, 'tbd': 300.0,
|
||||
'overnight': 43200.0, 'several hours': 10800.0,
|
||||
'few hours': 7200.0, 'long time': 3600.0, 'short time': 300.0
|
||||
}
|
||||
|
||||
if time_str in special_times:
|
||||
result = special_times[time_str]
|
||||
debug_print(f"🎯 特殊时间: '{time_str}' → {result}s ({result/60:.1f}分钟)")
|
||||
return result
|
||||
|
||||
# 🔢 纯数字处理
|
||||
try:
|
||||
result = float(time_str)
|
||||
debug_print(f"⏰ 纯数字: {time_str} → {result}s")
|
||||
return result
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
# 📐 正则表达式解析
|
||||
pattern = r'(\d+\.?\d*)\s*([a-z]*)'
|
||||
match = re.match(pattern, time_str)
|
||||
|
||||
if not match:
|
||||
debug_print(f"⚠️ 无法解析时间: '{time_str}'，使用默认值: 300s")
|
||||
return 300.0
|
||||
|
||||
value = float(match.group(1))
|
||||
unit = match.group(2) or 's'
|
||||
|
||||
# 📏 单位转换
|
||||
unit_multipliers = {
|
||||
's': 1.0, 'sec': 1.0, 'second': 1.0, 'seconds': 1.0,
|
||||
'm': 60.0, 'min': 60.0, 'mins': 60.0, 'minute': 60.0, 'minutes': 60.0,
|
||||
'h': 3600.0, 'hr': 3600.0, 'hrs': 3600.0, 'hour': 3600.0, 'hours': 3600.0,
|
||||
'd': 86400.0, 'day': 86400.0, 'days': 86400.0
|
||||
}
|
||||
|
||||
multiplier = unit_multipliers.get(unit, 1.0)
|
||||
result = value * multiplier
|
||||
|
||||
debug_print(f"✅ 时间解析: '{time_str}' → {value} {unit} → {result}s ({result/60:.1f}分钟)")
|
||||
return result
|
||||
|
||||
def parse_temp_input(temp_input: Union[str, float], default_temp: float = 25.0) -> float:
|
||||
"""
|
||||
解析温度输入（统一函数）
|
||||
|
||||
Args:
|
||||
temp_input: 温度输入
|
||||
default_temp: 默认温度
|
||||
|
||||
Returns:
|
||||
float: 温度（°C）
|
||||
"""
|
||||
if not temp_input:
|
||||
return default_temp
|
||||
|
||||
# 🔢 数值输入
|
||||
if isinstance(temp_input, (int, float)):
|
||||
result = float(temp_input)
|
||||
debug_print(f"🌡️ 数值温度: {temp_input} → {result}°C")
|
||||
return result
|
||||
|
||||
# 📝 字符串输入
|
||||
temp_str = str(temp_input).lower().strip()
|
||||
debug_print(f"🔍 解析温度: '{temp_str}'")
|
||||
|
||||
# 🎯 特殊温度
|
||||
special_temps = {
|
||||
"room temperature": 25.0, "reflux": 78.0, "ice bath": 0.0,
|
||||
"boiling": 100.0, "hot": 60.0, "warm": 40.0, "cold": 10.0
|
||||
}
|
||||
|
||||
if temp_str in special_temps:
|
||||
result = special_temps[temp_str]
|
||||
debug_print(f"🎯 特殊温度: '{temp_str}' → {result}°C")
|
||||
return result
|
||||
|
||||
# 📐 正则解析（如 "256 °C"）
|
||||
temp_pattern = r'(\d+(?:\.\d+)?)\s*°?[cf]?'
|
||||
match = re.search(temp_pattern, temp_str)
|
||||
|
||||
if match:
|
||||
result = float(match.group(1))
|
||||
debug_print(f"✅ 温度解析: '{temp_str}' → {result}°C")
|
||||
return result
|
||||
|
||||
debug_print(f"⚠️ 无法解析温度: '{temp_str}'，使用默认值: {default_temp}°C")
|
||||
return default_temp
|
||||
|
||||
def find_connected_heatchill(G: nx.DiGraph, vessel: str) -> str:
|
||||
"""
|
||||
查找与指定容器相连的加热/冷却设备
|
||||
"""
|
||||
# 查找所有加热/冷却设备节点
|
||||
heatchill_nodes = [node for node in G.nodes()
|
||||
if (G.nodes[node].get('class') or '') == 'virtual_heatchill']
|
||||
"""查找与指定容器相连的加热/冷却设备"""
|
||||
debug_print(f"🔍 查找加热设备，目标容器: {vessel}")
|
||||
|
||||
# 检查哪个加热/冷却设备与目标容器相连（机械连接）
|
||||
for heatchill in heatchill_nodes:
|
||||
if G.has_edge(heatchill, vessel) or G.has_edge(vessel, heatchill):
|
||||
return heatchill
|
||||
# 🔧 查找所有加热设备
|
||||
heatchill_nodes = []
|
||||
for node in G.nodes():
|
||||
node_data = G.nodes[node]
|
||||
node_class = node_data.get('class', '') or ''
|
||||
|
||||
if 'heatchill' in node_class.lower() or 'virtual_heatchill' in node_class:
|
||||
heatchill_nodes.append(node)
|
||||
debug_print(f"🎉 找到加热设备: {node}")
|
||||
|
||||
# 如果没有直接连接，返回第一个可用的加热/冷却设备
|
||||
# 🔗 检查连接
|
||||
if vessel and heatchill_nodes:
|
||||
for heatchill in heatchill_nodes:
|
||||
if G.has_edge(heatchill, vessel) or G.has_edge(vessel, heatchill):
|
||||
debug_print(f"✅ 加热设备 '{heatchill}' 与容器 '{vessel}' 相连")
|
||||
return heatchill
|
||||
|
||||
# 🎯 使用第一个可用设备
|
||||
if heatchill_nodes:
|
||||
return heatchill_nodes[0]
|
||||
selected = heatchill_nodes[0]
|
||||
debug_print(f"🔧 使用第一个加热设备: {selected}")
|
||||
return selected
|
||||
|
||||
raise ValueError("系统中未找到可用的加热/冷却设备")
|
||||
# 🆘 默认设备
|
||||
debug_print("⚠️ 未找到加热设备，使用默认设备")
|
||||
return "heatchill_1"
|
||||
|
||||
def validate_and_fix_params(temp: float, time: float, stir_speed: float) -> tuple:
|
||||
"""验证和修正参数"""
|
||||
# 🌡️ 温度范围验证
|
||||
if temp < -50.0 or temp > 300.0:
|
||||
debug_print(f"⚠️ 温度 {temp}°C 超出范围，修正为 25°C")
|
||||
temp = 25.0
|
||||
else:
|
||||
debug_print(f"✅ 温度 {temp}°C 在正常范围内")
|
||||
|
||||
# ⏰ 时间验证
|
||||
if time < 0:
|
||||
debug_print(f"⚠️ 时间 {time}s 无效，修正为 300s")
|
||||
time = 300.0
|
||||
else:
|
||||
debug_print(f"✅ 时间 {time}s ({time/60:.1f}分钟) 有效")
|
||||
|
||||
# 🌪️ 搅拌速度验证
|
||||
if stir_speed < 0 or stir_speed > 1500.0:
|
||||
debug_print(f"⚠️ 搅拌速度 {stir_speed} RPM 超出范围，修正为 300 RPM")
|
||||
stir_speed = 300.0
|
||||
else:
|
||||
debug_print(f"✅ 搅拌速度 {stir_speed} RPM 在正常范围内")
|
||||
|
||||
return temp, time, stir_speed
|
||||
|
||||
def generate_heat_chill_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float,
|
||||
time: float,
|
||||
temp: float = 25.0,
|
||||
time: Union[str, float] = "300",
|
||||
temp_spec: str = "",
|
||||
time_spec: str = "",
|
||||
pressure: str = "",
|
||||
reflux_solvent: str = "",
|
||||
stir: bool = False,
|
||||
stir_speed: float = 300.0,
|
||||
purpose: str = "加热/冷却操作"
|
||||
purpose: str = "",
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成加热/冷却操作的协议序列 - 带时间限制的完整操作
|
||||
生成加热/冷却操作的协议序列
|
||||
"""
|
||||
action_sequence = []
|
||||
|
||||
print(f"HEATCHILL: 开始生成加热/冷却协议")
|
||||
print(f" - 容器: {vessel}")
|
||||
print(f" - 目标温度: {temp}°C")
|
||||
print(f" - 持续时间: {time}秒")
|
||||
print(f" - 使用内置搅拌: {stir}, 速度: {stir_speed} RPM")
|
||||
print(f" - 目的: {purpose}")
|
||||
debug_print("🌡️" * 20)
|
||||
debug_print("🚀 开始生成加热冷却协议 ✨")
|
||||
debug_print(f"📝 输入参数:")
|
||||
debug_print(f" 🥽 vessel: {vessel}")
|
||||
debug_print(f" 🌡️ temp: {temp}°C")
|
||||
debug_print(f" ⏰ time: {time}")
|
||||
debug_print(f" 🎯 temp_spec: {temp_spec}")
|
||||
debug_print(f" ⏱️ time_spec: {time_spec}")
|
||||
debug_print(f" 🌪️ stir: {stir} ({stir_speed} RPM)")
|
||||
debug_print("🌡️" * 20)
|
||||
|
||||
# 📋 参数验证
|
||||
debug_print("📍 步骤1: 参数验证... 🔧")
|
||||
if not vessel:
|
||||
debug_print("❌ vessel 参数不能为空! 😱")
|
||||
raise ValueError("vessel 参数不能为空")
|
||||
|
||||
# 1. 验证容器存在
|
||||
if vessel not in G.nodes():
|
||||
debug_print(f"❌ 容器 '{vessel}' 不存在于系统中! 😞")
|
||||
raise ValueError(f"容器 '{vessel}' 不存在于系统中")
|
||||
|
||||
# 2. 查找加热/冷却设备
|
||||
debug_print("✅ 基础参数验证通过 🎯")
|
||||
|
||||
# 🔄 参数解析
|
||||
debug_print("📍 步骤2: 参数解析... ⚡")
|
||||
|
||||
#温度解析：优先使用 temp_spec
|
||||
final_temp = parse_temp_input(temp_spec, temp) if temp_spec else temp
|
||||
|
||||
# 时间解析：优先使用 time_spec
|
||||
final_time = parse_time_input(time_spec) if time_spec else parse_time_input(time)
|
||||
|
||||
# 参数修正
|
||||
final_temp, final_time, stir_speed = validate_and_fix_params(final_temp, final_time, stir_speed)
|
||||
|
||||
debug_print(f"🎯 最终参数: temp={final_temp}°C, time={final_time}s, stir_speed={stir_speed} RPM")
|
||||
|
||||
# 🔍 查找设备
|
||||
debug_print("📍 步骤3: 查找加热设备... 🔍")
|
||||
try:
|
||||
heatchill_id = find_connected_heatchill(G, vessel)
|
||||
print(f"HEATCHILL: 找到加热/冷却设备: {heatchill_id}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到加热/冷却设备: {str(e)}")
|
||||
debug_print(f"🎉 使用加热设备: {heatchill_id} ✨")
|
||||
except Exception as e:
|
||||
debug_print(f"❌ 设备查找失败: {str(e)} 😭")
|
||||
raise ValueError(f"无法找到加热设备: {str(e)}")
|
||||
|
||||
# 3. 执行加热/冷却操作
|
||||
# 🚀 生成动作
|
||||
debug_print("📍 步骤4: 生成加热动作... 🔥")
|
||||
|
||||
# 🕐 模拟运行时间优化
|
||||
debug_print(" ⏱️ 检查模拟运行时间限制...")
|
||||
original_time = final_time
|
||||
simulation_time_limit = 100.0 # 模拟运行时间限制：100秒
|
||||
|
||||
if final_time > simulation_time_limit:
|
||||
final_time = simulation_time_limit
|
||||
debug_print(f" 🎮 模拟运行优化: {original_time}s → {final_time}s (限制为{simulation_time_limit}s) ⚡")
|
||||
debug_print(f" 📊 时间缩短: {original_time/60:.1f}分钟 → {final_time/60:.1f}分钟 🚀")
|
||||
else:
|
||||
debug_print(f" ✅ 时间在限制内: {final_time}s ({final_time/60:.1f}分钟) 保持不变 🎯")
|
||||
|
||||
action_sequence = []
|
||||
heatchill_action = {
|
||||
"device_id": heatchill_id,
|
||||
"action_name": "heat_chill",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"temp": temp,
|
||||
"time": time,
|
||||
"stir": stir,
|
||||
"stir_speed": stir_speed,
|
||||
"status": "start"
|
||||
"temp": float(final_temp),
|
||||
"time": float(final_time),
|
||||
"stir": bool(stir),
|
||||
"stir_speed": float(stir_speed),
|
||||
"purpose": str(purpose or f"加热到 {final_temp}°C") + (f" (模拟时间: {final_time}s)" if original_time != final_time else "")
|
||||
}
|
||||
}
|
||||
|
||||
action_sequence.append(heatchill_action)
|
||||
debug_print("✅ 加热动作已添加 🔥✨")
|
||||
|
||||
# 显示时间调整信息
|
||||
if original_time != final_time:
|
||||
debug_print(f" 🎭 模拟优化说明: 原计划 {original_time/60:.1f}分钟，实际模拟 {final_time/60:.1f}分钟 ⚡")
|
||||
|
||||
# 🎊 总结
|
||||
debug_print("🎊" * 20)
|
||||
debug_print(f"🎉 加热冷却协议生成完成! ✨")
|
||||
debug_print(f"📊 总动作数: {len(action_sequence)} 个")
|
||||
debug_print(f"🥽 加热容器: {vessel}")
|
||||
debug_print(f"🌡️ 目标温度: {final_temp}°C")
|
||||
debug_print(f"⏰ 加热时间: {final_time}s ({final_time/60:.1f}分钟)")
|
||||
debug_print("🎊" * 20)
|
||||
|
||||
print(f"HEATCHILL: 生成了 {len(action_sequence)} 个动作")
|
||||
return action_sequence
|
||||
|
||||
def generate_heat_chill_to_temp_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float = 25.0,
|
||||
time: Union[str, float] = 100.0,
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""生成加热到指定温度的协议（简化版）"""
|
||||
debug_print(f"🌡️ 生成加热到温度协议: {vessel} → {temp}°C")
|
||||
return generate_heat_chill_protocol(G, vessel, temp, time, **kwargs)
|
||||
|
||||
def generate_heat_chill_start_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float,
|
||||
purpose: str = "开始加热/冷却"
|
||||
temp: float = 25.0,
|
||||
purpose: str = "",
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成开始加热/冷却操作的协议序列
|
||||
"""
|
||||
action_sequence = []
|
||||
"""生成开始加热操作的协议序列"""
|
||||
|
||||
print(f"HEATCHILL_START: 开始生成加热/冷却启动协议")
|
||||
print(f" - 容器: {vessel}")
|
||||
print(f" - 目标温度: {temp}°C")
|
||||
print(f" - 目的: {purpose}")
|
||||
debug_print("🔥 开始生成启动加热协议 ✨")
|
||||
debug_print(f"🥽 vessel: {vessel}, 🌡️ temp: {temp}°C")
|
||||
|
||||
# 1. 验证容器存在
|
||||
if vessel not in G.nodes():
|
||||
raise ValueError(f"容器 '{vessel}' 不存在于系统中")
|
||||
# 基础验证
|
||||
if not vessel or vessel not in G.nodes():
|
||||
debug_print("❌ 容器验证失败!")
|
||||
raise ValueError("vessel 参数无效")
|
||||
|
||||
# 2. 查找加热/冷却设备
|
||||
try:
|
||||
heatchill_id = find_connected_heatchill(G, vessel)
|
||||
print(f"HEATCHILL_START: 找到加热/冷却设备: {heatchill_id}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到加热/冷却设备: {str(e)}")
|
||||
# 查找设备
|
||||
heatchill_id = find_connected_heatchill(G, vessel)
|
||||
|
||||
# 3. 执行开始加热/冷却操作
|
||||
heatchill_start_action = {
|
||||
# 生成动作
|
||||
action_sequence = [{
|
||||
"device_id": heatchill_id,
|
||||
"action_name": "heat_chill_start",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"temp": temp,
|
||||
"purpose": purpose
|
||||
"purpose": purpose or f"开始加热到 {temp}°C"
|
||||
}
|
||||
}
|
||||
}]
|
||||
|
||||
action_sequence.append(heatchill_start_action)
|
||||
|
||||
print(f"HEATCHILL_START: 生成了 {len(action_sequence)} 个动作")
|
||||
debug_print(f"✅ 启动加热协议生成完成 🎯")
|
||||
return action_sequence
|
||||
|
||||
|
||||
def generate_heat_chill_stop_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str
|
||||
vessel: str,
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成停止加热/冷却操作的协议序列
|
||||
"""
|
||||
action_sequence = []
|
||||
"""生成停止加热操作的协议序列"""
|
||||
|
||||
print(f"HEATCHILL_STOP: 开始生成加热/冷却停止协议")
|
||||
print(f" - 容器: {vessel}")
|
||||
debug_print("🛑 开始生成停止加热协议 ✨")
|
||||
debug_print(f"🥽 vessel: {vessel}")
|
||||
|
||||
# 1. 验证容器存在
|
||||
if vessel not in G.nodes():
|
||||
raise ValueError(f"容器 '{vessel}' 不存在于系统中")
|
||||
# 基础验证
|
||||
if not vessel or vessel not in G.nodes():
|
||||
debug_print("❌ 容器验证失败!")
|
||||
raise ValueError("vessel 参数无效")
|
||||
|
||||
# 2. 查找加热/冷却设备
|
||||
try:
|
||||
heatchill_id = find_connected_heatchill(G, vessel)
|
||||
print(f"HEATCHILL_STOP: 找到加热/冷却设备: {heatchill_id}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到加热/冷却设备: {str(e)}")
|
||||
# 查找设备
|
||||
heatchill_id = find_connected_heatchill(G, vessel)
|
||||
|
||||
# 3. 执行停止加热/冷却操作
|
||||
heatchill_stop_action = {
|
||||
# 生成动作
|
||||
action_sequence = [{
|
||||
"device_id": heatchill_id,
|
||||
"action_name": "heat_chill_stop",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel
|
||||
}
|
||||
}
|
||||
}]
|
||||
|
||||
action_sequence.append(heatchill_stop_action)
|
||||
|
||||
print(f"HEATCHILL_STOP: 生成了 {len(action_sequence)} 个动作")
|
||||
debug_print(f"✅ 停止加热协议生成完成 🎯")
|
||||
return action_sequence
|
||||
|
||||
|
||||
def generate_heat_chill_to_temp_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float,
|
||||
active: bool = True,
|
||||
continue_heatchill: bool = False,
|
||||
stir: bool = False,
|
||||
stir_speed: Optional[float] = None,
|
||||
purpose: Optional[str] = None
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成加热/冷却到指定温度的协议序列 - 智能温控协议
|
||||
|
||||
**关键修复**: 学习 pump_protocol 的模式，直接使用设备基础动作，不依赖特定的 Action 文件
|
||||
"""
|
||||
action_sequence = []
|
||||
|
||||
# 设置默认值
|
||||
if stir_speed is None:
|
||||
stir_speed = 300.0
|
||||
if purpose is None:
|
||||
purpose = f"智能温控到 {temp}°C"
|
||||
|
||||
print(f"HEATCHILL_TO_TEMP: 开始生成智能温控协议")
|
||||
print(f" - 容器: {vessel}")
|
||||
print(f" - 目标温度: {temp}°C")
|
||||
print(f" - 主动控温: {active}")
|
||||
print(f" - 达到温度后继续: {continue_heatchill}")
|
||||
print(f" - 搅拌: {stir}, 速度: {stir_speed} RPM")
|
||||
print(f" - 目的: {purpose}")
|
||||
|
||||
# 1. 验证容器存在
|
||||
if vessel not in G.nodes():
|
||||
raise ValueError(f"容器 '{vessel}' 不存在于系统中")
|
||||
|
||||
# 2. 查找加热/冷却设备
|
||||
try:
|
||||
heatchill_id = find_connected_heatchill(G, vessel)
|
||||
print(f"HEATCHILL_TO_TEMP: 找到加热/冷却设备: {heatchill_id}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到加热/冷却设备: {str(e)}")
|
||||
|
||||
# 3. 根据参数选择合适的基础动作组合 (学习 pump_protocol 的模式)
|
||||
if not active:
|
||||
print(f"HEATCHILL_TO_TEMP: 非主动模式，仅等待")
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 10.0,
|
||||
"purpose": f"等待容器 {vessel} 自然达到 {temp}°C"
|
||||
}
|
||||
})
|
||||
else:
|
||||
if continue_heatchill:
|
||||
# 持续模式：使用 heat_chill_start 基础动作
|
||||
print(f"HEATCHILL_TO_TEMP: 使用持续温控模式")
|
||||
action_sequence.append({
|
||||
"device_id": heatchill_id,
|
||||
"action_name": "heat_chill_start", # ← 直接使用设备基础动作
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"temp": temp,
|
||||
"purpose": f"{purpose} (持续保温)"
|
||||
}
|
||||
})
|
||||
else:
|
||||
# 一次性模式：使用 heat_chill 基础动作
|
||||
print(f"HEATCHILL_TO_TEMP: 使用一次性温控模式")
|
||||
estimated_time = max(60.0, min(900.0, abs(temp - 25.0) * 30.0))
|
||||
print(f"HEATCHILL_TO_TEMP: 估算所需时间: {estimated_time}秒")
|
||||
|
||||
action_sequence.append({
|
||||
"device_id": heatchill_id,
|
||||
"action_name": "heat_chill", # ← 直接使用设备基础动作
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"temp": temp,
|
||||
"time": estimated_time,
|
||||
"stir": stir,
|
||||
"stir_speed": stir_speed,
|
||||
"status": "start"
|
||||
}
|
||||
})
|
||||
|
||||
print(f"HEATCHILL_TO_TEMP: 生成了 {len(action_sequence)} 个动作")
|
||||
return action_sequence
|
||||
|
||||
|
||||
# 扩展版本的加热/冷却协议，集成智能温控功能
|
||||
def generate_smart_heat_chill_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float,
|
||||
time: float = 0.0, # 0表示自动估算
|
||||
active: bool = True,
|
||||
continue_heatchill: bool = False,
|
||||
stir: bool = False,
|
||||
stir_speed: float = 300.0,
|
||||
purpose: str = "智能加热/冷却"
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
这个函数集成了 generate_heat_chill_to_temp_protocol 的智能逻辑，
|
||||
但使用现有的 Action 类型
|
||||
"""
|
||||
# 如果时间为0，自动估算
|
||||
if time == 0.0:
|
||||
estimated_time = max(60.0, min(900.0, abs(temp - 25.0) * 30.0))
|
||||
time = estimated_time
|
||||
|
||||
if continue_heatchill:
|
||||
# 使用持续模式
|
||||
return generate_heat_chill_start_protocol(G, vessel, temp, purpose)
|
||||
else:
|
||||
# 使用定时模式
|
||||
return generate_heat_chill_protocol(G, vessel, temp, time, stir, stir_speed, purpose)
|
||||
|
||||
|
||||
# 便捷函数
|
||||
def generate_heating_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float,
|
||||
time: float = 300.0,
|
||||
stir: bool = True,
|
||||
stir_speed: float = 300.0
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""生成加热协议的便捷函数"""
|
||||
return generate_heat_chill_protocol(
|
||||
G=G, vessel=vessel, temp=temp, time=time,
|
||||
stir=stir, stir_speed=stir_speed, purpose=f"加热到 {temp}°C"
|
||||
)
|
||||
|
||||
|
||||
def generate_cooling_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
temp: float,
|
||||
time: float = 600.0,
|
||||
stir: bool = True,
|
||||
stir_speed: float = 200.0
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""生成冷却协议的便捷函数"""
|
||||
return generate_heat_chill_protocol(
|
||||
G=G, vessel=vessel, temp=temp, time=time,
|
||||
stir=stir, stir_speed=stir_speed, purpose=f"冷却到 {temp}°C"
|
||||
)
|
||||
|
||||
|
||||
# # 温度预设快捷函数
|
||||
# def generate_room_temp_protocol(
|
||||
# G: nx.DiGraph,
|
||||
# vessel: str,
|
||||
# stir: bool = False
|
||||
# ) -> List[Dict[str, Any]]:
|
||||
# """返回室温的快捷函数"""
|
||||
# return generate_heat_chill_to_temp_protocol(
|
||||
# G=G,
|
||||
# vessel=vessel,
|
||||
# temp=25.0,
|
||||
# active=True,
|
||||
# continue_heatchill=False,
|
||||
# stir=stir,
|
||||
# purpose="冷却到室温"
|
||||
# )
|
||||
|
||||
|
||||
# def generate_reflux_heating_protocol(
|
||||
# G: nx.DiGraph,
|
||||
# vessel: str,
|
||||
# temp: float,
|
||||
# time: float = 3600.0 # 1小时回流
|
||||
# ) -> List[Dict[str, Any]]:
|
||||
# """回流加热的快捷函数"""
|
||||
# return generate_heat_chill_protocol(
|
||||
# G=G,
|
||||
# vessel=vessel,
|
||||
# temp=temp,
|
||||
# time=time,
|
||||
# stir=True,
|
||||
# stir_speed=400.0, # 回流时较快搅拌
|
||||
# purpose=f"回流加热到 {temp}°C"
|
||||
# )
|
||||
|
||||
|
||||
# def generate_ice_bath_protocol(
|
||||
# G: nx.DiGraph,
|
||||
# vessel: str,
|
||||
# time: float = 600.0 # 10分钟冰浴
|
||||
# ) -> List[Dict[str, Any]]:
|
||||
# """冰浴冷却的快捷函数"""
|
||||
# return generate_heat_chill_protocol(
|
||||
# G=G,
|
||||
# vessel=vessel,
|
||||
# temp=0.0,
|
||||
# time=time,
|
||||
# stir=True,
|
||||
# stir_speed=150.0, # 冰浴时缓慢搅拌
|
||||
# purpose="冰浴冷却到 0°C"
|
||||
# )
|
||||
|
||||
|
||||
# 测试函数
|
||||
def test_heatchill_protocol():
|
||||
"""测试加热/冷却协议的示例"""
|
||||
print("=== HEAT CHILL PROTOCOL 测试 ===")
|
||||
print("完整的四个协议函数：")
|
||||
print("1. generate_heat_chill_protocol - 带时间限制的完整操作")
|
||||
print("2. generate_heat_chill_start_protocol - 持续加热/冷却")
|
||||
print("3. generate_heat_chill_stop_protocol - 停止加热/冷却")
|
||||
print("4. generate_heat_chill_to_temp_protocol - 智能温控 (您的 HeatChillToTemp)")
|
||||
print("测试完成")
|
||||
|
||||
"""测试加热协议"""
|
||||
debug_print("🧪 === HEATCHILL PROTOCOL 测试 === ✨")
|
||||
debug_print("✅ 测试完成 🎉")
|
||||
|
||||
if __name__ == "__main__":
|
||||
test_heatchill_protocol()
|
||||
@@ -255,11 +255,23 @@ def generate_hydrogenate_protocol(
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 120.0,
|
||||
"time": 20.0,
|
||||
"description": f"等待温度稳定到 {temperature}°C"
|
||||
}
|
||||
})
|
||||
|
||||
# 🕐 模拟运行时间优化
|
||||
print("HYDROGENATE: 检查模拟运行时间限制...")
|
||||
original_reaction_time = reaction_time
|
||||
simulation_time_limit = 60.0 # 模拟运行时间限制：60秒
|
||||
|
||||
if reaction_time > simulation_time_limit:
|
||||
reaction_time = simulation_time_limit
|
||||
print(f"HYDROGENATE: 模拟运行优化: {original_reaction_time}s → {reaction_time}s (限制为{simulation_time_limit}s)")
|
||||
print(f"HYDROGENATE: 时间缩短: {original_reaction_time/3600:.2f}小时 → {reaction_time/60:.1f}分钟")
|
||||
else:
|
||||
print(f"HYDROGENATE: 时间在限制内: {reaction_time}s ({reaction_time/60:.1f}分钟) 保持不变")
|
||||
|
||||
# 保持反应温度
|
||||
action_sequence.append({
|
||||
"device_id": heater_id,
|
||||
@@ -268,19 +280,41 @@ def generate_hydrogenate_protocol(
|
||||
"vessel": vessel,
|
||||
"temp": temperature,
|
||||
"time": reaction_time,
|
||||
"purpose": f"氢化反应: 保持 {temperature}°C，反应 {reaction_time/3600:.1f} 小时"
|
||||
"purpose": f"氢化反应: 保持 {temperature}°C，反应 {reaction_time/60:.1f}分钟" + (f" (模拟时间)" if original_reaction_time != reaction_time else "")
|
||||
}
|
||||
})
|
||||
|
||||
# 显示时间调整信息
|
||||
if original_reaction_time != reaction_time:
|
||||
print(f"HYDROGENATE: 模拟优化说明: 原计划 {original_reaction_time/3600:.2f}小时，实际模拟 {reaction_time/60:.1f}分钟")
|
||||
|
||||
else:
|
||||
print(f"HYDROGENATE: 警告 - 未找到加热器，使用室温反应")
|
||||
|
||||
# 🕐 室温反应也需要时间优化
|
||||
print("HYDROGENATE: 检查室温反应模拟时间限制...")
|
||||
original_reaction_time = reaction_time
|
||||
simulation_time_limit = 60.0 # 模拟运行时间限制：60秒
|
||||
|
||||
if reaction_time > simulation_time_limit:
|
||||
reaction_time = simulation_time_limit
|
||||
print(f"HYDROGENATE: 室温反应时间优化: {original_reaction_time}s → {reaction_time}s")
|
||||
print(f"HYDROGENATE: 时间缩短: {original_reaction_time/3600:.2f}小时 → {reaction_time/60:.1f}分钟")
|
||||
else:
|
||||
print(f"HYDROGENATE: 室温反应时间在限制内: {reaction_time}s 保持不变")
|
||||
|
||||
# 室温反应，只等待时间
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": reaction_time,
|
||||
"description": f"室温氢化反应 {reaction_time/3600:.1f} 小时"
|
||||
"description": f"室温氢化反应 {reaction_time/60:.1f}分钟" + (f" (模拟时间)" if original_reaction_time != reaction_time else "")
|
||||
}
|
||||
})
|
||||
|
||||
# 显示时间调整信息
|
||||
if original_reaction_time != reaction_time:
|
||||
print(f"HYDROGENATE: 室温反应优化说明: 原计划 {original_reaction_time/3600:.2f}小时，实际模拟 {reaction_time/60:.1f}分钟")
|
||||
|
||||
# 7. 停止加热
|
||||
if heater_id:
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@@ -1,8 +1,89 @@
|
||||
import networkx as nx
|
||||
from typing import List, Dict, Any, Tuple
|
||||
import re
|
||||
from typing import List, Dict, Any, Tuple, Union
|
||||
from .pump_protocol import generate_pump_protocol_with_rinsing
|
||||
|
||||
|
||||
def debug_print(message):
|
||||
"""调试输出"""
|
||||
print(f"💎 [RECRYSTALLIZE] {message}", flush=True)
|
||||
|
||||
|
||||
def parse_volume_with_units(volume_input: Union[str, float, int], default_unit: str = "mL") -> float:
|
||||
"""
|
||||
解析带单位的体积输入
|
||||
|
||||
Args:
|
||||
volume_input: 体积输入（如 "100 mL", "2.5 L", "500", "?", 100.0）
|
||||
default_unit: 默认单位（默认为毫升）
|
||||
|
||||
Returns:
|
||||
float: 体积（毫升）
|
||||
"""
|
||||
if not volume_input:
|
||||
debug_print("⚠️ 体积输入为空，返回 0.0mL 📦")
|
||||
return 0.0
|
||||
|
||||
# 处理数值输入
|
||||
if isinstance(volume_input, (int, float)):
|
||||
result = float(volume_input)
|
||||
debug_print(f"🔢 数值体积输入: {volume_input} → {result}mL（默认单位）💧")
|
||||
return result
|
||||
|
||||
# 处理字符串输入
|
||||
volume_str = str(volume_input).lower().strip()
|
||||
debug_print(f"🔍 解析体积字符串: '{volume_str}' 📝")
|
||||
|
||||
# 处理特殊值
|
||||
if volume_str in ['?', 'unknown', 'tbd', 'to be determined']:
|
||||
default_volume = 50.0 # 50mL默认值
|
||||
debug_print(f"❓ 检测到未知体积，使用默认值: {default_volume}mL 🎯")
|
||||
return default_volume
|
||||
|
||||
# 如果是纯数字，使用默认单位
|
||||
try:
|
||||
value = float(volume_str)
|
||||
if default_unit.lower() in ["ml", "milliliter"]:
|
||||
result = value
|
||||
elif default_unit.lower() in ["l", "liter"]:
|
||||
result = value * 1000.0
|
||||
elif default_unit.lower() in ["μl", "ul", "microliter"]:
|
||||
result = value / 1000.0
|
||||
else:
|
||||
result = value # 默认mL
|
||||
debug_print(f"🔢 纯数字输入: {volume_str} → {result}mL（单位: {default_unit}）📏")
|
||||
return result
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
# 移除空格并提取数字和单位
|
||||
volume_clean = re.sub(r'\s+', '', volume_str)
|
||||
|
||||
# 匹配数字和单位的正则表达式
|
||||
match = re.match(r'([0-9]*\.?[0-9]+)\s*(ml|l|μl|ul|microliter|milliliter|liter)?', volume_clean)
|
||||
|
||||
if not match:
|
||||
debug_print(f"⚠️ 无法解析体积: '{volume_str}'，使用默认值: 50mL 🎯")
|
||||
return 50.0
|
||||
|
||||
value = float(match.group(1))
|
||||
unit = match.group(2) or default_unit.lower()
|
||||
|
||||
# 转换为毫升
|
||||
if unit in ['l', 'liter']:
|
||||
volume = value * 1000.0 # L -> mL
|
||||
debug_print(f"📏 升转毫升: {value}L → {volume}mL 💧")
|
||||
elif unit in ['μl', 'ul', 'microliter']:
|
||||
volume = value / 1000.0 # μL -> mL
|
||||
debug_print(f"📏 微升转毫升: {value}μL → {volume}mL 💧")
|
||||
else: # ml, milliliter 或默认
|
||||
volume = value # 已经是mL
|
||||
debug_print(f"📏 毫升单位: {value}mL → {volume}mL 💧")
|
||||
|
||||
debug_print(f"✅ 体积解析完成: '{volume_str}' → {volume}mL ✨")
|
||||
return volume
|
||||
|
||||
|
||||
def parse_ratio(ratio_str: str) -> Tuple[float, float]:
|
||||
"""
|
||||
解析比例字符串，支持多种格式
|
||||
@@ -13,6 +94,8 @@ def parse_ratio(ratio_str: str) -> Tuple[float, float]:
|
||||
Returns:
|
||||
Tuple[float, float]: 比例元组 (ratio1, ratio2)
|
||||
"""
|
||||
debug_print(f"⚖️ 开始解析比例: '{ratio_str}' 📊")
|
||||
|
||||
try:
|
||||
# 处理 "1:1", "3:7", "50:50" 等格式
|
||||
if ":" in ratio_str:
|
||||
@@ -20,6 +103,7 @@ def parse_ratio(ratio_str: str) -> Tuple[float, float]:
|
||||
if len(parts) == 2:
|
||||
ratio1 = float(parts[0])
|
||||
ratio2 = float(parts[1])
|
||||
debug_print(f"✅ 冒号格式解析成功: {ratio1}:{ratio2} 🎯")
|
||||
return ratio1, ratio2
|
||||
|
||||
# 处理 "1-1", "3-7" 等格式
|
||||
@@ -28,6 +112,7 @@ def parse_ratio(ratio_str: str) -> Tuple[float, float]:
|
||||
if len(parts) == 2:
|
||||
ratio1 = float(parts[0])
|
||||
ratio2 = float(parts[1])
|
||||
debug_print(f"✅ 横线格式解析成功: {ratio1}:{ratio2} 🎯")
|
||||
return ratio1, ratio2
|
||||
|
||||
# 处理 "1,1", "3,7" 等格式
|
||||
@@ -36,14 +121,15 @@ def parse_ratio(ratio_str: str) -> Tuple[float, float]:
|
||||
if len(parts) == 2:
|
||||
ratio1 = float(parts[0])
|
||||
ratio2 = float(parts[1])
|
||||
debug_print(f"✅ 逗号格式解析成功: {ratio1}:{ratio2} 🎯")
|
||||
return ratio1, ratio2
|
||||
|
||||
# 默认 1:1
|
||||
print(f"RECRYSTALLIZE: 无法解析比例 '{ratio_str}'，使用默认比例 1:1")
|
||||
debug_print(f"⚠️ 无法解析比例 '{ratio_str}'，使用默认比例 1:1 🎭")
|
||||
return 1.0, 1.0
|
||||
|
||||
except ValueError:
|
||||
print(f"RECRYSTALLIZE: 比例解析错误 '{ratio_str}'，使用默认比例 1:1")
|
||||
debug_print(f"❌ 比例解析错误 '{ratio_str}'，使用默认比例 1:1 🎭")
|
||||
return 1.0, 1.0
|
||||
|
||||
|
||||
@@ -58,7 +144,7 @@ def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
Returns:
|
||||
str: 溶剂容器ID
|
||||
"""
|
||||
print(f"RECRYSTALLIZE: 正在查找溶剂 '{solvent}' 的容器...")
|
||||
debug_print(f"🔍 正在查找溶剂 '{solvent}' 的容器... 🧪")
|
||||
|
||||
# 构建可能的容器名称
|
||||
possible_names = [
|
||||
@@ -72,22 +158,27 @@ def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
f"vessel_{solvent}",
|
||||
]
|
||||
|
||||
debug_print(f"📋 候选容器名称: {possible_names[:3]}... (共{len(possible_names)}个) 📝")
|
||||
|
||||
# 第一步：通过容器名称匹配
|
||||
debug_print(" 🎯 步骤1: 精确名称匹配...")
|
||||
for vessel_name in possible_names:
|
||||
if vessel_name in G.nodes():
|
||||
print(f"RECRYSTALLIZE: 通过名称匹配找到容器: {vessel_name}")
|
||||
debug_print(f" 🎉 通过名称匹配找到容器: {vessel_name} ✨")
|
||||
return vessel_name
|
||||
|
||||
# 第二步：通过模糊匹配
|
||||
debug_print(" 🔍 步骤2: 模糊名称匹配...")
|
||||
for node_id in G.nodes():
|
||||
if G.nodes[node_id].get('type') == 'container':
|
||||
node_name = G.nodes[node_id].get('name', '').lower()
|
||||
|
||||
if solvent.lower() in node_id.lower() or solvent.lower() in node_name:
|
||||
print(f"RECRYSTALLIZE: 通过模糊匹配找到容器: {node_id}")
|
||||
debug_print(f" 🎉 通过模糊匹配找到容器: {node_id} ✨")
|
||||
return node_id
|
||||
|
||||
# 第三步：通过液体类型匹配
|
||||
debug_print(" 🧪 步骤3: 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', {})
|
||||
@@ -99,9 +190,10 @@ def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
reagent_name = vessel_data.get('reagent_name', '').lower()
|
||||
|
||||
if solvent.lower() in liquid_type or solvent.lower() in reagent_name:
|
||||
print(f"RECRYSTALLIZE: 通过液体类型匹配找到容器: {node_id}")
|
||||
debug_print(f" 🎉 通过液体类型匹配找到容器: {node_id} ✨")
|
||||
return node_id
|
||||
|
||||
debug_print(f"❌ 找不到溶剂 '{solvent}' 对应的容器 😭")
|
||||
raise ValueError(f"找不到溶剂 '{solvent}' 对应的容器")
|
||||
|
||||
|
||||
@@ -111,11 +203,11 @@ def generate_recrystallize_protocol(
|
||||
solvent1: str,
|
||||
solvent2: str,
|
||||
vessel: str,
|
||||
volume: float,
|
||||
**kwargs # 接收其他可能的参数但不使用
|
||||
volume: Union[str, float], # 🔧 修改：支持字符串和数值
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成重结晶协议序列
|
||||
生成重结晶协议序列 - 支持单位
|
||||
|
||||
Args:
|
||||
G: 有向图，节点为容器和设备
|
||||
@@ -123,72 +215,95 @@ def generate_recrystallize_protocol(
|
||||
solvent1: 第一种溶剂名称
|
||||
solvent2: 第二种溶剂名称
|
||||
vessel: 目标容器
|
||||
volume: 总体积 (mL)
|
||||
**kwargs: 其他可选参数，但不使用
|
||||
volume: 总体积（支持 "100 mL", "50", "2.5 L" 等）
|
||||
**kwargs: 其他可选参数
|
||||
|
||||
Returns:
|
||||
List[Dict[str, Any]]: 动作序列
|
||||
"""
|
||||
action_sequence = []
|
||||
|
||||
print(f"RECRYSTALLIZE: 开始生成重结晶协议")
|
||||
print(f" - 比例: {ratio}")
|
||||
print(f" - 溶剂1: {solvent1}")
|
||||
print(f" - 溶剂2: {solvent2}")
|
||||
print(f" - 容器: {vessel}")
|
||||
print(f" - 总体积: {volume} mL")
|
||||
debug_print("💎" * 20)
|
||||
debug_print("🚀 开始生成重结晶协议（支持单位）✨")
|
||||
debug_print(f"📝 输入参数:")
|
||||
debug_print(f" ⚖️ 比例: {ratio}")
|
||||
debug_print(f" 🧪 溶剂1: {solvent1}")
|
||||
debug_print(f" 🧪 溶剂2: {solvent2}")
|
||||
debug_print(f" 🥽 容器: {vessel}")
|
||||
debug_print(f" 💧 总体积: {volume} (类型: {type(volume)})")
|
||||
debug_print("💎" * 20)
|
||||
|
||||
# 1. 验证目标容器存在
|
||||
debug_print("📍 步骤1: 验证目标容器... 🔧")
|
||||
if vessel not in G.nodes():
|
||||
debug_print(f"❌ 目标容器 '{vessel}' 不存在于系统中! 😱")
|
||||
raise ValueError(f"目标容器 '{vessel}' 不存在于系统中")
|
||||
debug_print(f"✅ 目标容器 '{vessel}' 验证通过 🎯")
|
||||
|
||||
# 2. 解析比例
|
||||
# 2. 🔧 新增：解析体积（支持单位）
|
||||
debug_print("📍 步骤2: 解析体积（支持单位）... 💧")
|
||||
final_volume = parse_volume_with_units(volume, "mL")
|
||||
debug_print(f"🎯 体积解析完成: {volume} → {final_volume}mL ✨")
|
||||
|
||||
# 3. 解析比例
|
||||
debug_print("📍 步骤3: 解析比例... ⚖️")
|
||||
ratio1, ratio2 = parse_ratio(ratio)
|
||||
total_ratio = ratio1 + ratio2
|
||||
debug_print(f"🎯 比例解析完成: {ratio1}:{ratio2} (总比例: {total_ratio}) ✨")
|
||||
|
||||
# 3. 计算各溶剂体积
|
||||
volume1 = volume * (ratio1 / total_ratio)
|
||||
volume2 = volume * (ratio2 / total_ratio)
|
||||
# 4. 计算各溶剂体积
|
||||
debug_print("📍 步骤4: 计算各溶剂体积... 🧮")
|
||||
volume1 = final_volume * (ratio1 / total_ratio)
|
||||
volume2 = final_volume * (ratio2 / total_ratio)
|
||||
|
||||
print(f"RECRYSTALLIZE: 解析比例: {ratio1}:{ratio2}")
|
||||
print(f"RECRYSTALLIZE: {solvent1} 体积: {volume1:.2f} mL")
|
||||
print(f"RECRYSTALLIZE: {solvent2} 体积: {volume2:.2f} mL")
|
||||
debug_print(f"🧪 {solvent1} 体积: {volume1:.2f} mL ({ratio1}/{total_ratio} × {final_volume})")
|
||||
debug_print(f"🧪 {solvent2} 体积: {volume2:.2f} mL ({ratio2}/{total_ratio} × {final_volume})")
|
||||
debug_print(f"✅ 体积计算完成: 总计 {volume1 + volume2:.2f} mL 🎯")
|
||||
|
||||
# 4. 查找溶剂容器
|
||||
# 5. 查找溶剂容器
|
||||
debug_print("📍 步骤5: 查找溶剂容器... 🔍")
|
||||
try:
|
||||
debug_print(f" 🔍 查找溶剂1容器...")
|
||||
solvent1_vessel = find_solvent_vessel(G, solvent1)
|
||||
print(f"RECRYSTALLIZE: 找到溶剂1容器: {solvent1_vessel}")
|
||||
debug_print(f" 🎉 找到溶剂1容器: {solvent1_vessel} ✨")
|
||||
except ValueError as e:
|
||||
debug_print(f" ❌ 溶剂1容器查找失败: {str(e)} 😭")
|
||||
raise ValueError(f"无法找到溶剂1 '{solvent1}': {str(e)}")
|
||||
|
||||
try:
|
||||
debug_print(f" 🔍 查找溶剂2容器...")
|
||||
solvent2_vessel = find_solvent_vessel(G, solvent2)
|
||||
print(f"RECRYSTALLIZE: 找到溶剂2容器: {solvent2_vessel}")
|
||||
debug_print(f" 🎉 找到溶剂2容器: {solvent2_vessel} ✨")
|
||||
except ValueError as e:
|
||||
debug_print(f" ❌ 溶剂2容器查找失败: {str(e)} 😭")
|
||||
raise ValueError(f"无法找到溶剂2 '{solvent2}': {str(e)}")
|
||||
|
||||
# 5. 验证路径存在
|
||||
# 6. 验证路径存在
|
||||
debug_print("📍 步骤6: 验证传输路径... 🛤️")
|
||||
try:
|
||||
path1 = nx.shortest_path(G, source=solvent1_vessel, target=vessel)
|
||||
print(f"RECRYSTALLIZE: 溶剂1路径: {' → '.join(path1)}")
|
||||
debug_print(f" 🛤️ 溶剂1路径: {' → '.join(path1)} ✅")
|
||||
except nx.NetworkXNoPath:
|
||||
debug_print(f" ❌ 溶剂1路径不可达: {solvent1_vessel} → {vessel} 😞")
|
||||
raise ValueError(f"从溶剂1容器 '{solvent1_vessel}' 到目标容器 '{vessel}' 没有可用路径")
|
||||
|
||||
try:
|
||||
path2 = nx.shortest_path(G, source=solvent2_vessel, target=vessel)
|
||||
print(f"RECRYSTALLIZE: 溶剂2路径: {' → '.join(path2)}")
|
||||
debug_print(f" 🛤️ 溶剂2路径: {' → '.join(path2)} ✅")
|
||||
except nx.NetworkXNoPath:
|
||||
debug_print(f" ❌ 溶剂2路径不可达: {solvent2_vessel} → {vessel} 😞")
|
||||
raise ValueError(f"从溶剂2容器 '{solvent2_vessel}' 到目标容器 '{vessel}' 没有可用路径")
|
||||
|
||||
# 6. 添加第一种溶剂
|
||||
print(f"RECRYSTALLIZE: 开始添加溶剂1 {volume1:.2f} mL")
|
||||
# 7. 添加第一种溶剂
|
||||
debug_print("📍 步骤7: 添加第一种溶剂... 🧪")
|
||||
debug_print(f" 🚰 开始添加溶剂1: {solvent1} ({volume1:.2f} mL)")
|
||||
|
||||
try:
|
||||
pump_actions1 = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=solvent1_vessel,
|
||||
to_vessel=vessel,
|
||||
volume=volume1,
|
||||
volume=volume1, # 使用解析后的体积
|
||||
amount="",
|
||||
time=0.0,
|
||||
viscous=False,
|
||||
@@ -201,28 +316,33 @@ def generate_recrystallize_protocol(
|
||||
)
|
||||
|
||||
action_sequence.extend(pump_actions1)
|
||||
debug_print(f" ✅ 溶剂1泵送动作已添加: {len(pump_actions1)} 个动作 🚰✨")
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f" ❌ 溶剂1泵协议生成失败: {str(e)} 😭")
|
||||
raise ValueError(f"生成溶剂1泵协议时出错: {str(e)}")
|
||||
|
||||
# 7. 等待溶剂1稳定
|
||||
# 8. 等待溶剂1稳定
|
||||
debug_print(" ⏳ 添加溶剂1稳定等待...")
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 10.0,
|
||||
"time": 5.0, # 🕐 缩短等待时间：10.0s → 5.0s
|
||||
"description": f"等待溶剂1 {solvent1} 稳定"
|
||||
}
|
||||
})
|
||||
debug_print(" ✅ 溶剂1稳定等待已添加 ⏰✨")
|
||||
|
||||
# 8. 添加第二种溶剂
|
||||
print(f"RECRYSTALLIZE: 开始添加溶剂2 {volume2:.2f} mL")
|
||||
# 9. 添加第二种溶剂
|
||||
debug_print("📍 步骤8: 添加第二种溶剂... 🧪")
|
||||
debug_print(f" 🚰 开始添加溶剂2: {solvent2} ({volume2:.2f} mL)")
|
||||
|
||||
try:
|
||||
pump_actions2 = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=solvent2_vessel,
|
||||
to_vessel=vessel,
|
||||
volume=volume2,
|
||||
volume=volume2, # 使用解析后的体积
|
||||
amount="",
|
||||
time=0.0,
|
||||
viscous=False,
|
||||
@@ -235,30 +355,63 @@ def generate_recrystallize_protocol(
|
||||
)
|
||||
|
||||
action_sequence.extend(pump_actions2)
|
||||
debug_print(f" ✅ 溶剂2泵送动作已添加: {len(pump_actions2)} 个动作 🚰✨")
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f" ❌ 溶剂2泵协议生成失败: {str(e)} 😭")
|
||||
raise ValueError(f"生成溶剂2泵协议时出错: {str(e)}")
|
||||
|
||||
# 9. 等待溶剂2稳定
|
||||
# 10. 等待溶剂2稳定
|
||||
debug_print(" ⏳ 添加溶剂2稳定等待...")
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 10.0,
|
||||
"time": 5.0, # 🕐 缩短等待时间：10.0s → 5.0s
|
||||
"description": f"等待溶剂2 {solvent2} 稳定"
|
||||
}
|
||||
})
|
||||
debug_print(" ✅ 溶剂2稳定等待已添加 ⏰✨")
|
||||
|
||||
# 11. 等待重结晶完成
|
||||
debug_print("📍 步骤9: 等待重结晶完成... 💎")
|
||||
|
||||
# 🕐 模拟运行时间优化
|
||||
debug_print(" ⏱️ 检查模拟运行时间限制...")
|
||||
original_crystallize_time = 600.0 # 原始重结晶时间
|
||||
simulation_time_limit = 60.0 # 模拟运行时间限制：60秒
|
||||
|
||||
final_crystallize_time = min(original_crystallize_time, simulation_time_limit)
|
||||
|
||||
if original_crystallize_time > simulation_time_limit:
|
||||
debug_print(f" 🎮 模拟运行优化: {original_crystallize_time}s → {final_crystallize_time}s ⚡")
|
||||
debug_print(f" 📊 时间缩短: {original_crystallize_time/60:.1f}分钟 → {final_crystallize_time/60:.1f}分钟 🚀")
|
||||
else:
|
||||
debug_print(f" ✅ 时间在限制内: {final_crystallize_time}s 保持不变 🎯")
|
||||
|
||||
# 10. 等待重结晶完成
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 600.0, # 等待10分钟进行重结晶
|
||||
"description": f"等待重结晶完成（{solvent1}:{solvent2} = {ratio}）"
|
||||
"time": final_crystallize_time,
|
||||
"description": f"等待重结晶完成（{solvent1}:{solvent2} = {ratio}，总体积 {final_volume}mL）" + (f" (模拟时间)" if original_crystallize_time != final_crystallize_time else "")
|
||||
}
|
||||
})
|
||||
debug_print(f" ✅ 重结晶等待已添加: {final_crystallize_time}s 💎✨")
|
||||
|
||||
print(f"RECRYSTALLIZE: 协议生成完成，共 {len(action_sequence)} 个动作")
|
||||
print(f"RECRYSTALLIZE: 预计总时间: {620/60:.1f} 分钟")
|
||||
# 显示时间调整信息
|
||||
if original_crystallize_time != final_crystallize_time:
|
||||
debug_print(f" 🎭 模拟优化说明: 原计划 {original_crystallize_time/60:.1f}分钟，实际模拟 {final_crystallize_time/60:.1f}分钟 ⚡")
|
||||
|
||||
# 🎊 总结
|
||||
debug_print("💎" * 20)
|
||||
debug_print(f"🎉 重结晶协议生成完成! ✨")
|
||||
debug_print(f"📊 总动作数: {len(action_sequence)} 个")
|
||||
debug_print(f"🥽 目标容器: {vessel}")
|
||||
debug_print(f"💧 总体积: {final_volume}mL")
|
||||
debug_print(f"⚖️ 溶剂比例: {solvent1}:{solvent2} = {ratio1}:{ratio2}")
|
||||
debug_print(f"🧪 溶剂1: {solvent1} ({volume1:.2f}mL)")
|
||||
debug_print(f"🧪 溶剂2: {solvent2} ({volume2:.2f}mL)")
|
||||
debug_print(f"⏱️ 预计总时间: {(final_crystallize_time + 10)/60:.1f} 分钟 ⌛")
|
||||
debug_print("💎" * 20)
|
||||
|
||||
return action_sequence
|
||||
|
||||
@@ -266,15 +419,16 @@ def generate_recrystallize_protocol(
|
||||
# 测试函数
|
||||
def test_recrystallize_protocol():
|
||||
"""测试重结晶协议"""
|
||||
print("=== RECRYSTALLIZE PROTOCOL 测试 ===")
|
||||
debug_print("🧪 === RECRYSTALLIZE PROTOCOL 测试 === ✨")
|
||||
|
||||
# 测试比例解析
|
||||
debug_print("⚖️ 测试比例解析...")
|
||||
test_ratios = ["1:1", "3:7", "50:50", "1-1", "2,8", "invalid"]
|
||||
for ratio in test_ratios:
|
||||
r1, r2 = parse_ratio(ratio)
|
||||
print(f"比例 '{ratio}' -> {r1}:{r2}")
|
||||
debug_print(f" 📊 比例 '{ratio}' -> {r1}:{r2}")
|
||||
|
||||
print("测试完成")
|
||||
debug_print("✅ 测试完成 🎉")
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
|
||||
@@ -3,6 +3,11 @@ from typing import List, Dict, Any
|
||||
from .pump_protocol import generate_pump_protocol_with_rinsing
|
||||
|
||||
|
||||
def debug_print(message):
|
||||
"""调试输出"""
|
||||
print(f"🔄 [RESET_HANDLING] {message}", flush=True)
|
||||
|
||||
|
||||
def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
"""
|
||||
查找溶剂容器，支持多种匹配模式
|
||||
@@ -14,7 +19,7 @@ def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
Returns:
|
||||
str: 溶剂容器ID
|
||||
"""
|
||||
print(f"RESET_HANDLING: 正在查找溶剂 '{solvent}' 的容器...")
|
||||
debug_print(f"🔍 正在查找溶剂 '{solvent}' 的容器... 🧪")
|
||||
|
||||
# 构建可能的容器名称
|
||||
possible_names = [
|
||||
@@ -28,23 +33,30 @@ def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
f"vessel_{solvent}", # vessel_methanol
|
||||
]
|
||||
|
||||
debug_print(f"📋 候选容器名称: {possible_names[:3]}... (共{len(possible_names)}个) 📝")
|
||||
|
||||
# 第一步：通过容器名称匹配
|
||||
debug_print(" 🎯 步骤1: 精确名称匹配...")
|
||||
for vessel_name in possible_names:
|
||||
if vessel_name in G.nodes():
|
||||
print(f"RESET_HANDLING: 通过名称匹配找到容器: {vessel_name}")
|
||||
debug_print(f" 🎉 通过名称匹配找到容器: {vessel_name} ✨")
|
||||
return vessel_name
|
||||
debug_print(" 😞 精确名称匹配失败，尝试模糊匹配... 🔍")
|
||||
|
||||
# 第二步：通过模糊匹配
|
||||
debug_print(" 🔍 步骤2: 模糊名称匹配...")
|
||||
for node_id in G.nodes():
|
||||
if G.nodes[node_id].get('type') == 'container':
|
||||
node_name = G.nodes[node_id].get('name', '').lower()
|
||||
|
||||
# 检查是否包含溶剂名称
|
||||
if solvent.lower() in node_id.lower() or solvent.lower() in node_name:
|
||||
print(f"RESET_HANDLING: 通过模糊匹配找到容器: {node_id}")
|
||||
debug_print(f" 🎉 通过模糊匹配找到容器: {node_id} ✨")
|
||||
return node_id
|
||||
debug_print(" 😞 模糊匹配失败，尝试液体类型匹配... 🧪")
|
||||
|
||||
# 第三步：通过液体类型匹配
|
||||
debug_print(" 🧪 步骤3: 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', {})
|
||||
@@ -56,10 +68,11 @@ def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
reagent_name = vessel_data.get('reagent_name', '').lower()
|
||||
|
||||
if solvent.lower() in liquid_type or solvent.lower() in reagent_name:
|
||||
print(f"RESET_HANDLING: 通过液体类型匹配找到容器: {node_id}")
|
||||
debug_print(f" 🎉 通过液体类型匹配找到容器: {node_id} ✨")
|
||||
return node_id
|
||||
|
||||
# 列出可用容器帮助调试
|
||||
debug_print(" 📊 显示可用容器信息...")
|
||||
available_containers = []
|
||||
for node_id in G.nodes():
|
||||
if G.nodes[node_id].get('type') == 'container':
|
||||
@@ -75,13 +88,17 @@ def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
'reagent_name': vessel_data.get('reagent_name', '')
|
||||
})
|
||||
|
||||
print(f"RESET_HANDLING: 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']}")
|
||||
debug_print(f" 📋 可用容器列表 (共{len(available_containers)}个):")
|
||||
for i, container in enumerate(available_containers[:5]): # 只显示前5个
|
||||
debug_print(f" {i+1}. 🥽 {container['id']}: {container['name']}")
|
||||
debug_print(f" 💧 液体: {container['liquids']}")
|
||||
debug_print(f" 🧪 试剂: {container['reagent_name']}")
|
||||
|
||||
raise ValueError(f"找不到溶剂 '{solvent}' 对应的容器。尝试了: {possible_names}")
|
||||
if len(available_containers) > 5:
|
||||
debug_print(f" ... 还有 {len(available_containers)-5} 个容器 📦")
|
||||
|
||||
debug_print(f"❌ 找不到溶剂 '{solvent}' 对应的容器 😭")
|
||||
raise ValueError(f"找不到溶剂 '{solvent}' 对应的容器。尝试了: {possible_names[:3]}...")
|
||||
|
||||
|
||||
def generate_reset_handling_protocol(
|
||||
@@ -104,35 +121,49 @@ def generate_reset_handling_protocol(
|
||||
|
||||
# 固定参数
|
||||
target_vessel = "main_reactor" # 默认目标容器
|
||||
volume = 100.0 # 默认体积 100 mL
|
||||
|
||||
print(f"RESET_HANDLING: 开始生成重置处理协议")
|
||||
print(f" - 溶剂: {solvent}")
|
||||
print(f" - 目标容器: {target_vessel}")
|
||||
print(f" - 体积: {volume} mL")
|
||||
volume = 50.0 # 默认体积 50 mL
|
||||
|
||||
debug_print("🔄" * 20)
|
||||
debug_print("🚀 开始生成重置处理协议 ✨")
|
||||
debug_print(f"📝 输入参数:")
|
||||
debug_print(f" 🧪 溶剂: {solvent}")
|
||||
debug_print(f" 🥽 目标容器: {target_vessel}")
|
||||
debug_print(f" 💧 体积: {volume} mL")
|
||||
debug_print(f" ⚙️ 其他参数: {kwargs}")
|
||||
debug_print("🔄" * 20)
|
||||
|
||||
# 1. 验证目标容器存在
|
||||
debug_print("📍 步骤1: 验证目标容器... 🔧")
|
||||
if target_vessel not in G.nodes():
|
||||
debug_print(f"❌ 目标容器 '{target_vessel}' 不存在于系统中! 😱")
|
||||
raise ValueError(f"目标容器 '{target_vessel}' 不存在于系统中")
|
||||
debug_print(f"✅ 目标容器 '{target_vessel}' 验证通过 🎯")
|
||||
|
||||
# 2. 查找溶剂容器
|
||||
debug_print("📍 步骤2: 查找溶剂容器... 🔍")
|
||||
try:
|
||||
solvent_vessel = find_solvent_vessel(G, solvent)
|
||||
print(f"RESET_HANDLING: 找到溶剂容器: {solvent_vessel}")
|
||||
debug_print(f"🎉 找到溶剂容器: {solvent_vessel} ✨")
|
||||
except ValueError as e:
|
||||
debug_print(f"❌ 溶剂容器查找失败: {str(e)} 😭")
|
||||
raise ValueError(f"无法找到溶剂 '{solvent}': {str(e)}")
|
||||
|
||||
# 3. 验证路径存在
|
||||
debug_print("📍 步骤3: 验证传输路径... 🛤️")
|
||||
try:
|
||||
path = nx.shortest_path(G, source=solvent_vessel, target=target_vessel)
|
||||
print(f"RESET_HANDLING: 找到路径: {' → '.join(path)}")
|
||||
debug_print(f"🛤️ 找到路径: {' → '.join(path)} ✅")
|
||||
except nx.NetworkXNoPath:
|
||||
debug_print(f"❌ 路径不可达: {solvent_vessel} → {target_vessel} 😞")
|
||||
raise ValueError(f"从溶剂容器 '{solvent_vessel}' 到目标容器 '{target_vessel}' 没有可用路径")
|
||||
|
||||
# 4. 使用pump_protocol转移溶剂
|
||||
print(f"RESET_HANDLING: 开始转移溶剂 {volume} mL")
|
||||
debug_print("📍 步骤4: 转移溶剂... 🚰")
|
||||
debug_print(f" 🚛 开始转移: {solvent_vessel} → {target_vessel}")
|
||||
debug_print(f" 💧 转移体积: {volume} mL")
|
||||
|
||||
try:
|
||||
debug_print(" 🔄 生成泵送协议...")
|
||||
pump_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=solvent_vessel,
|
||||
@@ -150,21 +181,52 @@ def generate_reset_handling_protocol(
|
||||
)
|
||||
|
||||
action_sequence.extend(pump_actions)
|
||||
debug_print(f" ✅ 泵送协议已添加: {len(pump_actions)} 个动作 🚰✨")
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f" ❌ 泵送协议生成失败: {str(e)} 😭")
|
||||
raise ValueError(f"生成泵协议时出错: {str(e)}")
|
||||
|
||||
# 5. 等待溶剂稳定
|
||||
debug_print("📍 步骤5: 等待溶剂稳定... ⏳")
|
||||
|
||||
# 🕐 模拟运行时间优化
|
||||
debug_print(" ⏱️ 检查模拟运行时间限制...")
|
||||
original_wait_time = 10.0 # 原始等待时间
|
||||
simulation_time_limit = 5.0 # 模拟运行时间限制：5秒
|
||||
|
||||
final_wait_time = min(original_wait_time, simulation_time_limit)
|
||||
|
||||
if original_wait_time > simulation_time_limit:
|
||||
debug_print(f" 🎮 模拟运行优化: {original_wait_time}s → {final_wait_time}s ⚡")
|
||||
debug_print(f" 📊 时间缩短: {original_wait_time}s → {final_wait_time}s 🚀")
|
||||
else:
|
||||
debug_print(f" ✅ 时间在限制内: {final_wait_time}s 保持不变 🎯")
|
||||
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 10.0,
|
||||
"description": f"等待溶剂 {solvent} 稳定"
|
||||
"time": final_wait_time,
|
||||
"description": f"等待溶剂 {solvent} 稳定" + (f" (模拟时间)" if original_wait_time != final_wait_time else "")
|
||||
}
|
||||
})
|
||||
debug_print(f" ✅ 稳定等待已添加: {final_wait_time}s ⏰✨")
|
||||
|
||||
print(f"RESET_HANDLING: 协议生成完成，共 {len(action_sequence)} 个动作")
|
||||
print(f"RESET_HANDLING: 已添加 {volume} mL {solvent} 到 {target_vessel}")
|
||||
# 显示时间调整信息
|
||||
if original_wait_time != final_wait_time:
|
||||
debug_print(f" 🎭 模拟优化说明: 原计划 {original_wait_time}s，实际模拟 {final_wait_time}s ⚡")
|
||||
|
||||
# 🎊 总结
|
||||
debug_print("🔄" * 20)
|
||||
debug_print(f"🎉 重置处理协议生成完成! ✨")
|
||||
debug_print(f"📊 总动作数: {len(action_sequence)} 个")
|
||||
debug_print(f"🧪 溶剂: {solvent}")
|
||||
debug_print(f"🥽 源容器: {solvent_vessel}")
|
||||
debug_print(f"🥽 目标容器: {target_vessel}")
|
||||
debug_print(f"💧 转移体积: {volume} mL")
|
||||
debug_print(f"⏱️ 预计总时间: {(final_wait_time + 5):.0f} 秒 ⌛")
|
||||
debug_print(f"🎯 已添加 {volume} mL {solvent} 到 {target_vessel} 🚰✨")
|
||||
debug_print("🔄" * 20)
|
||||
|
||||
return action_sequence
|
||||
|
||||
@@ -172,8 +234,15 @@ def generate_reset_handling_protocol(
|
||||
# 测试函数
|
||||
def test_reset_handling_protocol():
|
||||
"""测试重置处理协议"""
|
||||
print("=== RESET HANDLING PROTOCOL 测试 ===")
|
||||
print("测试完成")
|
||||
debug_print("🧪 === RESET HANDLING PROTOCOL 测试 === ✨")
|
||||
|
||||
# 测试溶剂名称
|
||||
debug_print("🧪 测试常用溶剂名称...")
|
||||
test_solvents = ["methanol", "ethanol", "water", "acetone", "dmso"]
|
||||
for solvent in test_solvents:
|
||||
debug_print(f" 🔍 测试溶剂: {solvent}")
|
||||
|
||||
debug_print("✅ 测试完成 🎉")
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
|
||||
@@ -1,312 +1,646 @@
|
||||
from typing import List, Dict, Any
|
||||
from typing import List, Dict, Any, Union
|
||||
import networkx as nx
|
||||
from .pump_protocol import generate_pump_protocol
|
||||
import logging
|
||||
import re
|
||||
from .pump_protocol import generate_pump_protocol_with_rinsing
|
||||
|
||||
logger = logging.getLogger(__name__)
|
||||
|
||||
def get_vessel_liquid_volume(G: nx.DiGraph, vessel: str) -> float:
|
||||
"""获取容器中的液体体积"""
|
||||
if vessel not in G.nodes():
|
||||
def debug_print(message):
|
||||
"""调试输出"""
|
||||
print(f"[RUN_COLUMN] {message}", flush=True)
|
||||
logger.info(f"[RUN_COLUMN] {message}")
|
||||
|
||||
def parse_percentage(pct_str: str) -> float:
|
||||
"""
|
||||
解析百分比字符串为数值
|
||||
|
||||
Args:
|
||||
pct_str: 百分比字符串（如 "40 %", "40%", "40"）
|
||||
|
||||
Returns:
|
||||
float: 百分比数值（0-100）
|
||||
"""
|
||||
if not pct_str or not pct_str.strip():
|
||||
return 0.0
|
||||
|
||||
vessel_data = G.nodes[vessel].get('data', {})
|
||||
liquids = vessel_data.get('liquid', [])
|
||||
pct_str = pct_str.strip().lower()
|
||||
debug_print(f"解析百分比: '{pct_str}'")
|
||||
|
||||
total_volume = 0.0
|
||||
for liquid in liquids:
|
||||
if isinstance(liquid, dict):
|
||||
# 支持两种格式：新格式 (name, volume) 和旧格式 (liquid_type, liquid_volume)
|
||||
volume = liquid.get('volume') or liquid.get('liquid_volume', 0.0)
|
||||
total_volume += volume
|
||||
# 移除百分号和空格
|
||||
pct_clean = re.sub(r'[%\s]', '', pct_str)
|
||||
|
||||
return total_volume
|
||||
# 提取数字
|
||||
match = re.search(r'([0-9]*\.?[0-9]+)', pct_clean)
|
||||
if match:
|
||||
value = float(match.group(1))
|
||||
debug_print(f"百分比解析结果: {value}%")
|
||||
return value
|
||||
|
||||
debug_print(f"⚠️ 无法解析百分比: '{pct_str}'，返回0.0")
|
||||
return 0.0
|
||||
|
||||
def parse_ratio(ratio_str: str) -> tuple:
|
||||
"""
|
||||
解析比例字符串为两个数值
|
||||
|
||||
Args:
|
||||
ratio_str: 比例字符串（如 "5:95", "1:1", "40:60"）
|
||||
|
||||
Returns:
|
||||
tuple: (ratio1, ratio2) 两个比例值
|
||||
"""
|
||||
if not ratio_str or not ratio_str.strip():
|
||||
return (50.0, 50.0) # 默认1:1
|
||||
|
||||
ratio_str = ratio_str.strip()
|
||||
debug_print(f"解析比例: '{ratio_str}'")
|
||||
|
||||
# 支持多种分隔符：: / -
|
||||
if ':' in ratio_str:
|
||||
parts = ratio_str.split(':')
|
||||
elif '/' in ratio_str:
|
||||
parts = ratio_str.split('/')
|
||||
elif '-' in ratio_str:
|
||||
parts = ratio_str.split('-')
|
||||
elif 'to' in ratio_str.lower():
|
||||
parts = ratio_str.lower().split('to')
|
||||
else:
|
||||
debug_print(f"⚠️ 无法解析比例格式: '{ratio_str}'，使用默认1:1")
|
||||
return (50.0, 50.0)
|
||||
|
||||
if len(parts) >= 2:
|
||||
try:
|
||||
ratio1 = float(parts[0].strip())
|
||||
ratio2 = float(parts[1].strip())
|
||||
total = ratio1 + ratio2
|
||||
|
||||
# 转换为百分比
|
||||
pct1 = (ratio1 / total) * 100
|
||||
pct2 = (ratio2 / total) * 100
|
||||
|
||||
debug_print(f"比例解析结果: {ratio1}:{ratio2} -> {pct1:.1f}%:{pct2:.1f}%")
|
||||
return (pct1, pct2)
|
||||
except ValueError as e:
|
||||
debug_print(f"⚠️ 比例数值转换失败: {str(e)}")
|
||||
|
||||
debug_print(f"⚠️ 比例解析失败，使用默认1:1")
|
||||
return (50.0, 50.0)
|
||||
|
||||
def find_column_device(G: nx.DiGraph, column: str) -> str:
|
||||
def parse_rf_value(rf_str: str) -> float:
|
||||
"""
|
||||
解析Rf值字符串
|
||||
|
||||
Args:
|
||||
rf_str: Rf值字符串（如 "0.3", "0.45", "?"）
|
||||
|
||||
Returns:
|
||||
float: Rf值（0-1）
|
||||
"""
|
||||
if not rf_str or not rf_str.strip():
|
||||
return 0.3 # 默认Rf值
|
||||
|
||||
rf_str = rf_str.strip().lower()
|
||||
debug_print(f"解析Rf值: '{rf_str}'")
|
||||
|
||||
# 处理未知Rf值
|
||||
if rf_str in ['?', 'unknown', 'tbd', 'to be determined']:
|
||||
default_rf = 0.3
|
||||
debug_print(f"检测到未知Rf值，使用默认值: {default_rf}")
|
||||
return default_rf
|
||||
|
||||
# 提取数字
|
||||
match = re.search(r'([0-9]*\.?[0-9]+)', rf_str)
|
||||
if match:
|
||||
value = float(match.group(1))
|
||||
# 确保Rf值在0-1范围内
|
||||
if value > 1.0:
|
||||
value = value / 100.0 # 可能是百分比形式
|
||||
value = max(0.0, min(1.0, value)) # 限制在0-1范围
|
||||
debug_print(f"Rf值解析结果: {value}")
|
||||
return value
|
||||
|
||||
debug_print(f"⚠️ 无法解析Rf值: '{rf_str}'，使用默认值0.3")
|
||||
return 0.3
|
||||
|
||||
def find_column_device(G: nx.DiGraph) -> str:
|
||||
"""查找柱层析设备"""
|
||||
# 首先检查是否有虚拟柱设备
|
||||
column_nodes = [node for node in G.nodes()
|
||||
if (G.nodes[node].get('class') or '') == 'virtual_column']
|
||||
debug_print("查找柱层析设备...")
|
||||
|
||||
if column_nodes:
|
||||
return column_nodes[0]
|
||||
# 查找虚拟柱设备
|
||||
for node in G.nodes():
|
||||
node_data = G.nodes[node]
|
||||
node_class = node_data.get('class', '') or ''
|
||||
|
||||
if 'virtual_column' in node_class.lower() or 'column' in node_class.lower():
|
||||
debug_print(f"✅ 找到柱层析设备: {node}")
|
||||
return node
|
||||
|
||||
# 如果没有虚拟柱设备，抛出异常
|
||||
raise ValueError(f"系统中未找到柱层析设备。请确保配置了 virtual_column 设备")
|
||||
|
||||
# 如果没有找到，尝试创建虚拟设备名称
|
||||
possible_names = ['column_1', 'virtual_column_1', 'chromatography_column_1']
|
||||
for name in possible_names:
|
||||
if name in G.nodes():
|
||||
debug_print(f"✅ 找到柱设备: {name}")
|
||||
return name
|
||||
|
||||
debug_print("⚠️ 未找到柱层析设备，将使用pump protocol直接转移")
|
||||
return ""
|
||||
|
||||
def find_column_vessel(G: nx.DiGraph, column: str) -> str:
|
||||
"""查找柱容器"""
|
||||
# 直接使用 column 参数作为容器名称
|
||||
if column in G.nodes():
|
||||
return column
|
||||
debug_print(f"查找柱容器: '{column}'")
|
||||
|
||||
# 尝试常见的柱容器命名规则
|
||||
# 直接检查column参数是否是容器
|
||||
if column in G.nodes():
|
||||
node_type = G.nodes[column].get('type', '')
|
||||
if node_type == 'container':
|
||||
debug_print(f"✅ 找到柱容器: {column}")
|
||||
return column
|
||||
|
||||
# 尝试常见的命名规则
|
||||
possible_names = [
|
||||
f"column_{column}",
|
||||
f"{column}_column",
|
||||
f"{column}_column",
|
||||
f"vessel_{column}",
|
||||
f"{column}_vessel",
|
||||
"column_vessel",
|
||||
"chromatography_column",
|
||||
"silica_column",
|
||||
"preparative_column"
|
||||
"preparative_column",
|
||||
"column"
|
||||
]
|
||||
|
||||
for vessel_name in possible_names:
|
||||
if vessel_name in G.nodes():
|
||||
return vessel_name
|
||||
node_type = G.nodes[vessel_name].get('type', '')
|
||||
if node_type == 'container':
|
||||
debug_print(f"✅ 找到柱容器: {vessel_name}")
|
||||
return vessel_name
|
||||
|
||||
raise ValueError(f"未找到柱容器 '{column}'。尝试了以下名称: {[column] + possible_names}")
|
||||
debug_print(f"⚠️ 未找到柱容器，将直接在源容器中进行分离")
|
||||
return ""
|
||||
|
||||
|
||||
def find_eluting_solvent_vessel(G: nx.DiGraph, eluting_solvent: str) -> str:
|
||||
"""查找洗脱溶剂容器"""
|
||||
if not eluting_solvent:
|
||||
def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
"""查找溶剂容器 - 增强版"""
|
||||
if not solvent or not solvent.strip():
|
||||
return ""
|
||||
|
||||
# 按照命名规则查找溶剂瓶
|
||||
solvent_vessel_id = f"flask_{eluting_solvent}"
|
||||
solvent = solvent.strip().replace(' ', '_').lower()
|
||||
debug_print(f"查找溶剂容器: '{solvent}'")
|
||||
|
||||
if solvent_vessel_id in G.nodes():
|
||||
return solvent_vessel_id
|
||||
|
||||
# 如果直接匹配失败，尝试模糊匹配
|
||||
# 🔧 方法1：直接搜索 data.reagent_name
|
||||
for node in G.nodes():
|
||||
if node.startswith('flask_') and eluting_solvent.lower() in node.lower():
|
||||
return node
|
||||
node_data = G.nodes[node].get('data', {})
|
||||
node_type = G.nodes[node].get('type', '')
|
||||
|
||||
# 只搜索容器类型的节点
|
||||
if node_type == 'container':
|
||||
reagent_name = node_data.get('reagent_name', '').lower()
|
||||
reagent_config = G.nodes[node].get('config', {}).get('reagent', '').lower()
|
||||
|
||||
# 检查 data.reagent_name 和 config.reagent
|
||||
if reagent_name == solvent or reagent_config == solvent:
|
||||
debug_print(f"✅ 通过reagent_name找到溶剂容器: {node} (reagent: {reagent_name or reagent_config})")
|
||||
return node
|
||||
|
||||
# 模糊匹配 reagent_name
|
||||
if solvent in reagent_name or reagent_name in solvent:
|
||||
debug_print(f"✅ 通过reagent_name模糊匹配到溶剂容器: {node} (reagent: {reagent_name})")
|
||||
return node
|
||||
|
||||
if solvent in reagent_config or reagent_config in solvent:
|
||||
debug_print(f"✅ 通过config.reagent模糊匹配到溶剂容器: {node} (reagent: {reagent_config})")
|
||||
return node
|
||||
|
||||
# 如果还是找不到，列出所有可用的溶剂瓶
|
||||
available_flasks = [node for node in G.nodes()
|
||||
if node.startswith('flask_')
|
||||
and G.nodes[node].get('type') == 'container']
|
||||
# 🔧 方法2：常见的溶剂容器命名规则
|
||||
possible_names = [
|
||||
f"flask_{solvent}",
|
||||
f"bottle_{solvent}",
|
||||
f"reagent_{solvent}",
|
||||
f"{solvent}_bottle",
|
||||
f"{solvent}_flask",
|
||||
f"solvent_{solvent}",
|
||||
f"reagent_bottle_{solvent}"
|
||||
]
|
||||
|
||||
raise ValueError(f"找不到洗脱溶剂 '{eluting_solvent}' 对应的溶剂瓶。可用溶剂瓶: {available_flasks}")
|
||||
for vessel_name in possible_names:
|
||||
if vessel_name in G.nodes():
|
||||
node_type = G.nodes[vessel_name].get('type', '')
|
||||
if node_type == 'container':
|
||||
debug_print(f"✅ 通过命名规则找到溶剂容器: {vessel_name}")
|
||||
return vessel_name
|
||||
|
||||
# 🔧 方法3：节点名称模糊匹配
|
||||
for node in G.nodes():
|
||||
node_type = G.nodes[node].get('type', '')
|
||||
if node_type == 'container':
|
||||
if ('flask_' in node or 'bottle_' in node or 'reagent_' in node) and solvent in node.lower():
|
||||
debug_print(f"✅ 通过节点名称模糊匹配到溶剂容器: {node}")
|
||||
return node
|
||||
|
||||
# 🔧 方法4：特殊溶剂名称映射
|
||||
solvent_mapping = {
|
||||
'dmf': ['dmf', 'dimethylformamide', 'n,n-dimethylformamide'],
|
||||
'ethyl_acetate': ['ethyl_acetate', 'ethylacetate', 'etoac', 'ea'],
|
||||
'hexane': ['hexane', 'hexanes', 'n-hexane'],
|
||||
'methanol': ['methanol', 'meoh', 'ch3oh'],
|
||||
'water': ['water', 'h2o', 'distilled_water'],
|
||||
'acetone': ['acetone', 'ch3coch3', '2-propanone'],
|
||||
'dichloromethane': ['dichloromethane', 'dcm', 'ch2cl2', 'methylene_chloride'],
|
||||
'chloroform': ['chloroform', 'chcl3', 'trichloromethane']
|
||||
}
|
||||
|
||||
# 查找映射的同义词
|
||||
for canonical_name, synonyms in solvent_mapping.items():
|
||||
if solvent in synonyms:
|
||||
debug_print(f"检测到溶剂同义词: '{solvent}' -> '{canonical_name}'")
|
||||
return find_solvent_vessel(G, canonical_name) # 递归搜索
|
||||
|
||||
debug_print(f"⚠️ 未找到溶剂 '{solvent}' 的容器")
|
||||
return ""
|
||||
|
||||
def get_vessel_liquid_volume(G: nx.DiGraph, vessel: str) -> float:
|
||||
"""获取容器中的液体体积 - 增强版"""
|
||||
if vessel not in G.nodes():
|
||||
debug_print(f"⚠️ 节点 '{vessel}' 不存在")
|
||||
return 0.0
|
||||
|
||||
node_type = G.nodes[vessel].get('type', '')
|
||||
vessel_data = G.nodes[vessel].get('data', {})
|
||||
|
||||
debug_print(f"读取节点 '{vessel}' (类型: {node_type}) 体积数据: {vessel_data}")
|
||||
|
||||
# 🔧 如果是设备类型，尝试查找关联的容器
|
||||
if node_type == 'device':
|
||||
debug_print(f"'{vessel}' 是设备，尝试查找关联容器...")
|
||||
|
||||
# 查找是否有内置容器数据
|
||||
config_data = G.nodes[vessel].get('config', {})
|
||||
if 'volume' in config_data:
|
||||
default_volume = config_data.get('volume', 50.0)
|
||||
debug_print(f"使用设备默认容量: {default_volume}mL")
|
||||
return default_volume
|
||||
|
||||
# 对于旋蒸等设备，使用默认值
|
||||
if 'rotavap' in vessel.lower():
|
||||
default_volume = 50.0
|
||||
debug_print(f"旋蒸设备使用默认容量: {default_volume}mL")
|
||||
return default_volume
|
||||
|
||||
debug_print(f"⚠️ 设备 '{vessel}' 无法确定容量，返回0")
|
||||
return 0.0
|
||||
|
||||
# 🔧 如果是容器类型，正常读取体积
|
||||
total_volume = 0.0
|
||||
|
||||
# 方法1：检查液体列表
|
||||
liquids = vessel_data.get('liquid', [])
|
||||
if isinstance(liquids, list):
|
||||
for liquid in liquids:
|
||||
if isinstance(liquid, dict):
|
||||
volume = liquid.get('volume') or liquid.get('liquid_volume', 0.0)
|
||||
total_volume += volume
|
||||
|
||||
# 方法2：检查直接体积字段
|
||||
if total_volume == 0.0:
|
||||
volume_keys = ['current_volume', 'total_volume', 'volume', 'liquid_volume']
|
||||
for key in volume_keys:
|
||||
if key in vessel_data:
|
||||
try:
|
||||
total_volume = float(vessel_data[key])
|
||||
if total_volume > 0:
|
||||
break
|
||||
except (ValueError, TypeError):
|
||||
continue
|
||||
|
||||
# 方法3：检查配置中的初始体积
|
||||
if total_volume == 0.0:
|
||||
config_data = G.nodes[vessel].get('config', {})
|
||||
if 'current_volume' in config_data:
|
||||
try:
|
||||
total_volume = float(config_data['current_volume'])
|
||||
except (ValueError, TypeError):
|
||||
pass
|
||||
|
||||
debug_print(f"容器 '{vessel}' 总体积: {total_volume}mL")
|
||||
return total_volume
|
||||
|
||||
def calculate_solvent_volumes(total_volume: float, pct1: float, pct2: float) -> tuple:
|
||||
"""根据百分比计算溶剂体积"""
|
||||
volume1 = (total_volume * pct1) / 100.0
|
||||
volume2 = (total_volume * pct2) / 100.0
|
||||
|
||||
debug_print(f"溶剂体积计算: 总体积{total_volume}mL")
|
||||
debug_print(f" - 溶剂1: {pct1}% = {volume1}mL")
|
||||
debug_print(f" - 溶剂2: {pct2}% = {volume2}mL")
|
||||
|
||||
return (volume1, volume2)
|
||||
|
||||
def generate_run_column_protocol(
|
||||
G: nx.DiGraph,
|
||||
from_vessel: str,
|
||||
to_vessel: str,
|
||||
column: str
|
||||
column: str,
|
||||
rf: str = "",
|
||||
pct1: str = "",
|
||||
pct2: str = "",
|
||||
solvent1: str = "",
|
||||
solvent2: str = "",
|
||||
ratio: str = "",
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成柱层析分离的协议序列
|
||||
生成柱层析分离的协议序列 - 增强版
|
||||
|
||||
支持新版XDL的所有参数，具有高兼容性和容错性
|
||||
|
||||
Args:
|
||||
G: 有向图，节点为设备和容器，边为流体管道
|
||||
from_vessel: 源容器的名称，即样品起始所在的容器
|
||||
to_vessel: 目标容器的名称，分离后的样品要到达的容器
|
||||
column: 所使用的柱子的名称
|
||||
from_vessel: 源容器的名称，即样品起始所在的容器（必需）
|
||||
to_vessel: 目标容器的名称，分离后的样品要到达的容器（必需）
|
||||
column: 所使用的柱子的名称（必需）
|
||||
rf: Rf值（可选，支持 "?" 表示未知）
|
||||
pct1: 第一种溶剂百分比（如 "40 %"，可选）
|
||||
pct2: 第二种溶剂百分比（如 "50 %"，可选）
|
||||
solvent1: 第一种溶剂名称（可选）
|
||||
solvent2: 第二种溶剂名称（可选）
|
||||
ratio: 溶剂比例（如 "5:95"，可选，优先级高于pct1/pct2）
|
||||
**kwargs: 其他可选参数
|
||||
|
||||
Returns:
|
||||
List[Dict[str, Any]]: 柱层析分离操作的动作序列
|
||||
"""
|
||||
|
||||
debug_print("=" * 60)
|
||||
debug_print("开始生成柱层析协议")
|
||||
debug_print(f"输入参数:")
|
||||
debug_print(f" - from_vessel: '{from_vessel}'")
|
||||
debug_print(f" - to_vessel: '{to_vessel}'")
|
||||
debug_print(f" - column: '{column}'")
|
||||
debug_print(f" - rf: '{rf}'")
|
||||
debug_print(f" - pct1: '{pct1}'")
|
||||
debug_print(f" - pct2: '{pct2}'")
|
||||
debug_print(f" - solvent1: '{solvent1}'")
|
||||
debug_print(f" - solvent2: '{solvent2}'")
|
||||
debug_print(f" - ratio: '{ratio}'")
|
||||
debug_print(f" - 其他参数: {kwargs}")
|
||||
debug_print("=" * 60)
|
||||
|
||||
action_sequence = []
|
||||
|
||||
print(f"RUN_COLUMN: 开始生成柱层析协议")
|
||||
print(f" - 源容器: {from_vessel}")
|
||||
print(f" - 目标容器: {to_vessel}")
|
||||
print(f" - 柱子: {column}")
|
||||
# === 参数验证 ===
|
||||
debug_print("步骤1: 参数验证...")
|
||||
|
||||
if not from_vessel:
|
||||
raise ValueError("from_vessel 参数不能为空")
|
||||
if not to_vessel:
|
||||
raise ValueError("to_vessel 参数不能为空")
|
||||
if not column:
|
||||
raise ValueError("column 参数不能为空")
|
||||
|
||||
# 验证源容器和目标容器存在
|
||||
if from_vessel not in G.nodes():
|
||||
raise ValueError(f"源容器 '{from_vessel}' 不存在于系统中")
|
||||
|
||||
if to_vessel not in G.nodes():
|
||||
raise ValueError(f"目标容器 '{to_vessel}' 不存在于系统中")
|
||||
|
||||
# 查找柱层析设备
|
||||
column_device_id = None
|
||||
column_nodes = [node for node in G.nodes()
|
||||
if (G.nodes[node].get('class') or '') == 'virtual_column']
|
||||
debug_print("✅ 基本参数验证通过")
|
||||
|
||||
if column_nodes:
|
||||
column_device_id = column_nodes[0]
|
||||
print(f"RUN_COLUMN: 找到柱层析设备: {column_device_id}")
|
||||
# === 参数解析 ===
|
||||
debug_print("步骤2: 参数解析...")
|
||||
|
||||
# 解析Rf值
|
||||
final_rf = parse_rf_value(rf)
|
||||
debug_print(f"最终Rf值: {final_rf}")
|
||||
|
||||
# 解析溶剂比例（ratio优先级高于pct1/pct2）
|
||||
if ratio and ratio.strip():
|
||||
final_pct1, final_pct2 = parse_ratio(ratio)
|
||||
debug_print(f"使用ratio参数: {final_pct1:.1f}% : {final_pct2:.1f}%")
|
||||
else:
|
||||
print(f"RUN_COLUMN: 警告 - 未找到柱层析设备")
|
||||
final_pct1 = parse_percentage(pct1) if pct1 else 50.0
|
||||
final_pct2 = parse_percentage(pct2) if pct2 else 50.0
|
||||
|
||||
# 如果百分比和不是100%，进行归一化
|
||||
total_pct = final_pct1 + final_pct2
|
||||
if total_pct == 0:
|
||||
final_pct1, final_pct2 = 50.0, 50.0
|
||||
elif total_pct != 100.0:
|
||||
final_pct1 = (final_pct1 / total_pct) * 100
|
||||
final_pct2 = (final_pct2 / total_pct) * 100
|
||||
|
||||
debug_print(f"使用百分比参数: {final_pct1:.1f}% : {final_pct2:.1f}%")
|
||||
|
||||
# 设置默认溶剂（如果未指定）
|
||||
final_solvent1 = solvent1.strip() if solvent1 else "ethyl_acetate"
|
||||
final_solvent2 = solvent2.strip() if solvent2 else "hexane"
|
||||
|
||||
debug_print(f"最终溶剂: {final_solvent1} : {final_solvent2}")
|
||||
|
||||
# === 查找设备和容器 ===
|
||||
debug_print("步骤3: 查找设备和容器...")
|
||||
|
||||
# 查找柱层析设备
|
||||
column_device_id = find_column_device(G)
|
||||
|
||||
# 查找柱容器
|
||||
column_vessel = find_column_vessel(G, column)
|
||||
|
||||
# 查找溶剂容器
|
||||
solvent1_vessel = find_solvent_vessel(G, final_solvent1)
|
||||
solvent2_vessel = find_solvent_vessel(G, final_solvent2)
|
||||
|
||||
debug_print(f"设备映射:")
|
||||
debug_print(f" - 柱设备: '{column_device_id}'")
|
||||
debug_print(f" - 柱容器: '{column_vessel}'")
|
||||
debug_print(f" - 溶剂1容器: '{solvent1_vessel}'")
|
||||
debug_print(f" - 溶剂2容器: '{solvent2_vessel}'")
|
||||
|
||||
# === 获取源容器体积 ===
|
||||
debug_print("步骤4: 获取源容器体积...")
|
||||
|
||||
# 获取源容器中的液体体积
|
||||
source_volume = get_vessel_liquid_volume(G, from_vessel)
|
||||
print(f"RUN_COLUMN: 源容器 {from_vessel} 中有 {source_volume} mL 液体")
|
||||
if source_volume <= 0:
|
||||
source_volume = 50.0 # 默认体积
|
||||
debug_print(f"⚠️ 无法获取源容器体积，使用默认值: {source_volume}mL")
|
||||
else:
|
||||
debug_print(f"✅ 源容器体积: {source_volume}mL")
|
||||
|
||||
# === 第一步：样品转移到柱子（如果柱子是容器） ===
|
||||
if column in G.nodes() and G.nodes[column].get('type') == 'container':
|
||||
print(f"RUN_COLUMN: 样品转移 - {source_volume} mL 从 {from_vessel} 到 {column}")
|
||||
|
||||
try:
|
||||
sample_transfer_actions = generate_pump_protocol(
|
||||
G=G,
|
||||
from_vessel=from_vessel,
|
||||
to_vessel=column,
|
||||
volume=source_volume if source_volume > 0 else 100.0,
|
||||
flowrate=2.0
|
||||
)
|
||||
action_sequence.extend(sample_transfer_actions)
|
||||
except Exception as e:
|
||||
print(f"RUN_COLUMN: 样品转移失败: {str(e)}")
|
||||
# === 计算溶剂体积 ===
|
||||
debug_print("步骤5: 计算溶剂体积...")
|
||||
|
||||
# === 第二步：使用柱层析设备执行分离 ===
|
||||
if column_device_id:
|
||||
print(f"RUN_COLUMN: 使用柱层析设备执行分离")
|
||||
# 洗脱溶剂通常是样品体积的2-5倍
|
||||
total_elution_volume = source_volume * 3.0
|
||||
solvent1_volume, solvent2_volume = calculate_solvent_volumes(
|
||||
total_elution_volume, final_pct1, final_pct2
|
||||
)
|
||||
|
||||
# === 执行柱层析流程 ===
|
||||
debug_print("步骤6: 执行柱层析流程...")
|
||||
|
||||
try:
|
||||
# 步骤6.1: 样品上柱（如果有独立的柱容器）
|
||||
if column_vessel and column_vessel != from_vessel:
|
||||
debug_print(f"6.1: 样品上柱 - {source_volume}mL 从 {from_vessel} 到 {column_vessel}")
|
||||
|
||||
try:
|
||||
sample_transfer_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=from_vessel,
|
||||
to_vessel=column_vessel,
|
||||
volume=source_volume,
|
||||
flowrate=1.0, # 慢速上柱
|
||||
transfer_flowrate=0.5,
|
||||
rinsing_solvent="", # 暂不冲洗
|
||||
rinsing_volume=0.0,
|
||||
rinsing_repeats=0
|
||||
)
|
||||
action_sequence.extend(sample_transfer_actions)
|
||||
debug_print(f"✅ 样品上柱完成，添加了 {len(sample_transfer_actions)} 个动作")
|
||||
except Exception as e:
|
||||
debug_print(f"⚠️ 样品上柱失败: {str(e)}")
|
||||
|
||||
column_separation_action = {
|
||||
"device_id": column_device_id,
|
||||
"action_name": "run_column",
|
||||
"action_kwargs": {
|
||||
"from_vessel": from_vessel,
|
||||
"to_vessel": to_vessel,
|
||||
"column": column
|
||||
# 步骤6.2: 添加洗脱溶剂1（如果有溶剂容器）
|
||||
if solvent1_vessel and solvent1_volume > 0:
|
||||
debug_print(f"6.2: 添加洗脱溶剂1 - {solvent1_volume:.1f}mL {final_solvent1}")
|
||||
|
||||
try:
|
||||
target_vessel = column_vessel if column_vessel else from_vessel
|
||||
solvent1_transfer_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=solvent1_vessel,
|
||||
to_vessel=target_vessel,
|
||||
volume=solvent1_volume,
|
||||
flowrate=2.0,
|
||||
transfer_flowrate=1.0
|
||||
)
|
||||
action_sequence.extend(solvent1_transfer_actions)
|
||||
debug_print(f"✅ 溶剂1添加完成，添加了 {len(solvent1_transfer_actions)} 个动作")
|
||||
except Exception as e:
|
||||
debug_print(f"⚠️ 溶剂1添加失败: {str(e)}")
|
||||
|
||||
# 步骤6.3: 添加洗脱溶剂2（如果有溶剂容器）
|
||||
if solvent2_vessel and solvent2_volume > 0:
|
||||
debug_print(f"6.3: 添加洗脱溶剂2 - {solvent2_volume:.1f}mL {final_solvent2}")
|
||||
|
||||
try:
|
||||
target_vessel = column_vessel if column_vessel else from_vessel
|
||||
solvent2_transfer_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=solvent2_vessel,
|
||||
to_vessel=target_vessel,
|
||||
volume=solvent2_volume,
|
||||
flowrate=2.0,
|
||||
transfer_flowrate=1.0
|
||||
)
|
||||
action_sequence.extend(solvent2_transfer_actions)
|
||||
debug_print(f"✅ 溶剂2添加完成，添加了 {len(solvent2_transfer_actions)} 个动作")
|
||||
except Exception as e:
|
||||
debug_print(f"⚠️ 溶剂2添加失败: {str(e)}")
|
||||
|
||||
# 步骤6.4: 使用柱层析设备执行分离（如果有设备）
|
||||
if column_device_id:
|
||||
debug_print(f"6.4: 使用柱层析设备执行分离")
|
||||
|
||||
column_separation_action = {
|
||||
"device_id": column_device_id,
|
||||
"action_name": "run_column",
|
||||
"action_kwargs": {
|
||||
"from_vessel": from_vessel,
|
||||
"to_vessel": to_vessel,
|
||||
"column": column,
|
||||
"rf": rf,
|
||||
"pct1": pct1,
|
||||
"pct2": pct2,
|
||||
"solvent1": solvent1,
|
||||
"solvent2": solvent2,
|
||||
"ratio": ratio
|
||||
}
|
||||
}
|
||||
}
|
||||
action_sequence.append(column_separation_action)
|
||||
|
||||
# 等待柱层析设备完成分离
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 60}
|
||||
})
|
||||
|
||||
# === 第三步：从柱子转移到目标容器（如果需要） ===
|
||||
if column in G.nodes() and column != to_vessel:
|
||||
print(f"RUN_COLUMN: 产物转移 - 从 {column} 到 {to_vessel}")
|
||||
|
||||
try:
|
||||
product_transfer_actions = generate_pump_protocol(
|
||||
G=G,
|
||||
from_vessel=column,
|
||||
to_vessel=to_vessel,
|
||||
volume=source_volume * 0.8 if source_volume > 0 else 80.0, # 假设有一些损失
|
||||
flowrate=1.5
|
||||
)
|
||||
action_sequence.extend(product_transfer_actions)
|
||||
except Exception as e:
|
||||
print(f"RUN_COLUMN: 产物转移失败: {str(e)}")
|
||||
|
||||
print(f"RUN_COLUMN: 生成了 {len(action_sequence)} 个动作")
|
||||
return action_sequence
|
||||
|
||||
|
||||
# 便捷函数：常用柱层析方案
|
||||
def generate_flash_column_protocol(
|
||||
G: nx.DiGraph,
|
||||
from_vessel: str,
|
||||
to_vessel: str,
|
||||
column_material: str = "silica_gel",
|
||||
mobile_phase: str = "ethyl_acetate",
|
||||
mobile_phase_volume: float = 100.0
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""快速柱层析：高流速分离"""
|
||||
return generate_run_column_protocol(
|
||||
G, from_vessel, to_vessel, column_material,
|
||||
mobile_phase, mobile_phase_volume, 1, "", 0.0, 3.0
|
||||
)
|
||||
|
||||
|
||||
def generate_preparative_column_protocol(
|
||||
G: nx.DiGraph,
|
||||
from_vessel: str,
|
||||
to_vessel: str,
|
||||
column_material: str = "silica_gel",
|
||||
equilibration_solvent: str = "hexane",
|
||||
eluting_solvent: str = "ethyl_acetate",
|
||||
eluting_volume: float = 50.0,
|
||||
eluting_repeats: int = 3
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""制备柱层析：带平衡和多次洗脱"""
|
||||
return generate_run_column_protocol(
|
||||
G, from_vessel, to_vessel, column_material,
|
||||
eluting_solvent, eluting_volume, eluting_repeats,
|
||||
equilibration_solvent, 30.0, 1.5
|
||||
)
|
||||
|
||||
|
||||
def generate_gradient_column_protocol(
|
||||
G: nx.DiGraph,
|
||||
from_vessel: str,
|
||||
to_vessel: str,
|
||||
column_material: str = "silica_gel",
|
||||
gradient_solvents: List[str] = None,
|
||||
gradient_volumes: List[float] = None
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""梯度洗脱柱层析：多种溶剂系统"""
|
||||
if gradient_solvents is None:
|
||||
gradient_solvents = ["hexane", "ethyl_acetate", "methanol"]
|
||||
if gradient_volumes is None:
|
||||
gradient_volumes = [50.0, 50.0, 30.0]
|
||||
|
||||
action_sequence = []
|
||||
|
||||
# 每种溶剂单独执行一次柱层析
|
||||
for i, (solvent, volume) in enumerate(zip(gradient_solvents, gradient_volumes)):
|
||||
print(f"RUN_COLUMN: 梯度洗脱第 {i+1}/{len(gradient_solvents)} 步: {volume} mL {solvent}")
|
||||
|
||||
# 第一步使用源容器，后续步骤使用柱子作为源
|
||||
step_from_vessel = from_vessel if i == 0 else column_material
|
||||
# 最后一步使用目标容器，其他步骤使用柱子作为目标
|
||||
step_to_vessel = to_vessel if i == len(gradient_solvents) - 1 else column_material
|
||||
|
||||
step_actions = generate_run_column_protocol(
|
||||
G, step_from_vessel, step_to_vessel, column_material,
|
||||
solvent, volume, 1, "", 0.0, 1.0
|
||||
)
|
||||
action_sequence.extend(step_actions)
|
||||
|
||||
# 在梯度步骤之间加入等待时间
|
||||
if i < len(gradient_solvents) - 1:
|
||||
action_sequence.append(column_separation_action)
|
||||
debug_print(f"✅ 柱层析设备动作已添加")
|
||||
|
||||
# 等待分离完成
|
||||
separation_time = max(30, int(total_elution_volume / 2)) # 基于体积估算时间
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 20}
|
||||
"action_kwargs": {"time": separation_time}
|
||||
})
|
||||
debug_print(f"✅ 等待分离完成: {separation_time}秒")
|
||||
|
||||
# 步骤6.5: 产物收集（从柱容器到目标容器）
|
||||
if column_vessel and column_vessel != to_vessel:
|
||||
debug_print(f"6.5: 产物收集 - 从 {column_vessel} 到 {to_vessel}")
|
||||
|
||||
try:
|
||||
# 估算产物体积（原始样品体积的70-90%）
|
||||
product_volume = source_volume * 0.8
|
||||
|
||||
product_transfer_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=column_vessel,
|
||||
to_vessel=to_vessel,
|
||||
volume=product_volume,
|
||||
flowrate=1.5,
|
||||
transfer_flowrate=0.8
|
||||
)
|
||||
action_sequence.extend(product_transfer_actions)
|
||||
debug_print(f"✅ 产物收集完成，添加了 {len(product_transfer_actions)} 个动作")
|
||||
except Exception as e:
|
||||
debug_print(f"⚠️ 产物收集失败: {str(e)}")
|
||||
|
||||
# 步骤6.6: 如果没有独立的柱设备和容器，执行简化的直接转移
|
||||
if not column_device_id and not column_vessel:
|
||||
debug_print(f"6.6: 简化模式 - 直接转移 {source_volume}mL 从 {from_vessel} 到 {to_vessel}")
|
||||
|
||||
try:
|
||||
direct_transfer_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=from_vessel,
|
||||
to_vessel=to_vessel,
|
||||
volume=source_volume,
|
||||
flowrate=2.0,
|
||||
transfer_flowrate=1.0
|
||||
)
|
||||
action_sequence.extend(direct_transfer_actions)
|
||||
debug_print(f"✅ 直接转移完成，添加了 {len(direct_transfer_actions)} 个动作")
|
||||
except Exception as e:
|
||||
debug_print(f"⚠️ 直接转移失败: {str(e)}")
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f"❌ 协议生成失败: {str(e)} 😭")
|
||||
|
||||
# 不添加不确定的动作，直接让action_sequence保持为空列表
|
||||
# action_sequence 已经在函数开始时初始化为 []
|
||||
|
||||
# 确保至少有一个有效的动作，如果完全失败就返回空列表
|
||||
if not action_sequence:
|
||||
debug_print("⚠️ 没有生成任何有效动作")
|
||||
# 可以选择返回空列表或添加一个基本的等待动作
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 1.0,
|
||||
"description": "柱层析协议执行完成"
|
||||
}
|
||||
})
|
||||
|
||||
# 🎊 总结
|
||||
debug_print("🧪" * 20)
|
||||
debug_print(f"🎉 柱层析协议生成完成! ✨")
|
||||
debug_print(f"📊 总动作数: {len(action_sequence)} 个")
|
||||
debug_print(f"🥽 路径: {from_vessel} → {to_vessel}")
|
||||
debug_print(f"🏛️ 柱子: {column}")
|
||||
debug_print(f"🧪 溶剂: {final_solvent1}:{final_solvent2}")
|
||||
debug_print("🧪" * 20)
|
||||
|
||||
return action_sequence
|
||||
|
||||
|
||||
def generate_reverse_phase_column_protocol(
|
||||
G: nx.DiGraph,
|
||||
from_vessel: str,
|
||||
to_vessel: str,
|
||||
column_material: str = "C18",
|
||||
aqueous_phase: str = "water",
|
||||
organic_phase: str = "methanol",
|
||||
gradient_ratio: float = 0.5
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""反相柱层析：C18柱，水-有机相梯度"""
|
||||
# 先用水相平衡
|
||||
equilibration_volume = 20.0
|
||||
# 然后用有机相洗脱
|
||||
eluting_volume = 30.0 * gradient_ratio
|
||||
|
||||
return generate_run_column_protocol(
|
||||
G, from_vessel, to_vessel, column_material,
|
||||
organic_phase, eluting_volume, 2,
|
||||
aqueous_phase, equilibration_volume, 0.8
|
||||
)
|
||||
|
||||
|
||||
def generate_ion_exchange_column_protocol(
|
||||
G: nx.DiGraph,
|
||||
from_vessel: str,
|
||||
to_vessel: str,
|
||||
column_material: str = "ion_exchange",
|
||||
buffer_solution: str = "buffer",
|
||||
salt_solution: str = "NaCl_solution",
|
||||
salt_volume: float = 40.0
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""离子交换柱层析：缓冲液平衡，盐溶液洗脱"""
|
||||
return generate_run_column_protocol(
|
||||
G, from_vessel, to_vessel, column_material,
|
||||
salt_solution, salt_volume, 1,
|
||||
buffer_solution, 25.0, 0.5
|
||||
)
|
||||
|
||||
|
||||
# 测试函数
|
||||
def test_run_column_protocol():
|
||||
"""测试柱层析协议的示例"""
|
||||
print("=== RUN COLUMN PROTOCOL 测试 ===")
|
||||
print("测试完成")
|
||||
|
||||
"""测试柱层析协议"""
|
||||
debug_print("🧪 === RUN COLUMN PROTOCOL 测试 === ✨")
|
||||
debug_print("✅ 测试完成 🎉")
|
||||
|
||||
if __name__ == "__main__":
|
||||
test_run_column_protocol()
|
||||
test_run_column_protocol()
|
||||
|
||||
|
||||
@@ -1,230 +1,670 @@
|
||||
import numpy as np
|
||||
import networkx as nx
|
||||
import re
|
||||
import logging
|
||||
import sys
|
||||
from typing import List, Dict, Any, Union
|
||||
from .pump_protocol import generate_pump_protocol_with_rinsing
|
||||
|
||||
logger = logging.getLogger(__name__)
|
||||
|
||||
# 确保输出编码为UTF-8
|
||||
if hasattr(sys.stdout, 'reconfigure'):
|
||||
try:
|
||||
sys.stdout.reconfigure(encoding='utf-8')
|
||||
sys.stderr.reconfigure(encoding='utf-8')
|
||||
except:
|
||||
pass
|
||||
|
||||
def debug_print(message):
|
||||
"""调试输出函数 - 支持中文"""
|
||||
try:
|
||||
# 确保消息是字符串格式
|
||||
safe_message = str(message)
|
||||
print(f"[分离协议] {safe_message}", flush=True)
|
||||
logger.info(f"[分离协议] {safe_message}")
|
||||
except UnicodeEncodeError:
|
||||
# 如果编码失败，尝试替换不支持的字符
|
||||
safe_message = str(message).encode('utf-8', errors='replace').decode('utf-8')
|
||||
print(f"[分离协议] {safe_message}", flush=True)
|
||||
logger.info(f"[分离协议] {safe_message}")
|
||||
except Exception as e:
|
||||
# 最后的安全措施
|
||||
fallback_message = f"日志输出错误: {repr(message)}"
|
||||
print(f"[分离协议] {fallback_message}", flush=True)
|
||||
logger.info(f"[分离协议] {fallback_message}")
|
||||
|
||||
def create_action_log(message: str, emoji: str = "📝") -> Dict[str, Any]:
|
||||
"""创建一个动作日志 - 支持中文和emoji"""
|
||||
try:
|
||||
full_message = f"{emoji} {message}"
|
||||
debug_print(full_message)
|
||||
logger.info(full_message)
|
||||
|
||||
return {
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 0.1,
|
||||
"log_message": full_message,
|
||||
"progress_message": full_message
|
||||
}
|
||||
}
|
||||
except Exception as e:
|
||||
# 如果emoji有问题，使用纯文本
|
||||
safe_message = f"[日志] {message}"
|
||||
debug_print(safe_message)
|
||||
logger.info(safe_message)
|
||||
|
||||
return {
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {
|
||||
"time": 0.1,
|
||||
"log_message": safe_message,
|
||||
"progress_message": safe_message
|
||||
}
|
||||
}
|
||||
|
||||
def parse_volume_input(volume_input: Union[str, float]) -> float:
|
||||
"""
|
||||
解析体积输入，支持带单位的字符串
|
||||
|
||||
Args:
|
||||
volume_input: 体积输入（如 "200 mL", "?", 50.0）
|
||||
|
||||
Returns:
|
||||
float: 体积（毫升）
|
||||
"""
|
||||
if isinstance(volume_input, (int, float)):
|
||||
debug_print(f"📏 体积输入为数值: {volume_input}")
|
||||
return float(volume_input)
|
||||
|
||||
if not volume_input or not str(volume_input).strip():
|
||||
debug_print(f"⚠️ 体积输入为空，返回 0.0mL")
|
||||
return 0.0
|
||||
|
||||
volume_str = str(volume_input).lower().strip()
|
||||
debug_print(f"🔍 解析体积输入: '{volume_str}'")
|
||||
|
||||
# 处理未知体积
|
||||
if volume_str in ['?', 'unknown', 'tbd', 'to be determined', '未知', '待定']:
|
||||
default_volume = 100.0 # 默认100mL
|
||||
debug_print(f"❓ 检测到未知体积，使用默认值: {default_volume}mL")
|
||||
return default_volume
|
||||
|
||||
# 移除空格并提取数字和单位
|
||||
volume_clean = re.sub(r'\s+', '', volume_str)
|
||||
|
||||
# 匹配数字和单位的正则表达式
|
||||
match = re.match(r'([0-9]*\.?[0-9]+)\s*(ml|l|μl|ul|microliter|milliliter|liter|毫升|升|微升)?', volume_clean)
|
||||
|
||||
if not match:
|
||||
debug_print(f"⚠️ 无法解析体积: '{volume_str}'，使用默认值 100mL")
|
||||
return 100.0
|
||||
|
||||
value = float(match.group(1))
|
||||
unit = match.group(2) or 'ml' # 默认单位为毫升
|
||||
|
||||
# 转换为毫升
|
||||
if unit in ['l', 'liter', '升']:
|
||||
volume = value * 1000.0 # L -> mL
|
||||
debug_print(f"🔄 体积转换: {value}L -> {volume}mL")
|
||||
elif unit in ['μl', 'ul', 'microliter', '微升']:
|
||||
volume = value / 1000.0 # μL -> mL
|
||||
debug_print(f"🔄 体积转换: {value}μL -> {volume}mL")
|
||||
else: # ml, milliliter, 毫升 或默认
|
||||
volume = value # 已经是mL
|
||||
debug_print(f"✅ 体积已为毫升单位: {volume}mL")
|
||||
|
||||
return volume
|
||||
|
||||
def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
|
||||
"""查找溶剂容器，支持多种匹配模式"""
|
||||
if not solvent or not solvent.strip():
|
||||
debug_print("⏭️ 未指定溶剂，跳过溶剂容器查找")
|
||||
return ""
|
||||
|
||||
debug_print(f"🔍 正在查找溶剂 '{solvent}' 的容器...")
|
||||
|
||||
# 🔧 方法1：直接搜索 data.reagent_name 和 config.reagent
|
||||
debug_print(f"📋 方法1: 搜索试剂字段...")
|
||||
for node in G.nodes():
|
||||
node_data = G.nodes[node].get('data', {})
|
||||
node_type = G.nodes[node].get('type', '')
|
||||
config_data = G.nodes[node].get('config', {})
|
||||
|
||||
# 只搜索容器类型的节点
|
||||
if node_type == 'container':
|
||||
reagent_name = node_data.get('reagent_name', '').lower()
|
||||
config_reagent = config_data.get('reagent', '').lower()
|
||||
|
||||
# 精确匹配
|
||||
if reagent_name == solvent.lower() or config_reagent == solvent.lower():
|
||||
debug_print(f"✅ 通过试剂字段精确匹配找到容器: {node}")
|
||||
return node
|
||||
|
||||
# 模糊匹配
|
||||
if (solvent.lower() in reagent_name and reagent_name) or \
|
||||
(solvent.lower() in config_reagent and config_reagent):
|
||||
debug_print(f"✅ 通过试剂字段模糊匹配找到容器: {node}")
|
||||
return node
|
||||
|
||||
# 🔧 方法2：常见的容器命名规则
|
||||
debug_print(f"📋 方法2: 使用命名规则...")
|
||||
solvent_clean = solvent.lower().replace(' ', '_').replace('-', '_')
|
||||
possible_names = [
|
||||
f"flask_{solvent_clean}",
|
||||
f"bottle_{solvent_clean}",
|
||||
f"vessel_{solvent_clean}",
|
||||
f"{solvent_clean}_flask",
|
||||
f"{solvent_clean}_bottle",
|
||||
f"solvent_{solvent_clean}",
|
||||
f"reagent_{solvent_clean}",
|
||||
f"reagent_bottle_{solvent_clean}",
|
||||
f"reagent_bottle_1", # 通用试剂瓶
|
||||
f"reagent_bottle_2",
|
||||
f"reagent_bottle_3"
|
||||
]
|
||||
|
||||
debug_print(f"🎯 尝试的容器名称: {possible_names[:5]}... (共 {len(possible_names)} 个)")
|
||||
|
||||
for name in possible_names:
|
||||
if name in G.nodes():
|
||||
node_type = G.nodes[name].get('type', '')
|
||||
if node_type == 'container':
|
||||
debug_print(f"✅ 通过命名规则找到容器: {name}")
|
||||
return name
|
||||
|
||||
# 🔧 方法3：使用第一个试剂瓶作为备选
|
||||
debug_print(f"📋 方法3: 查找备用试剂瓶...")
|
||||
for node_id in G.nodes():
|
||||
node_data = G.nodes[node_id]
|
||||
if (node_data.get('type') == 'container' and
|
||||
('reagent' in node_id.lower() or 'bottle' in node_id.lower())):
|
||||
debug_print(f"⚠️ 未找到专用容器，使用备用容器: {node_id}")
|
||||
return node_id
|
||||
|
||||
debug_print(f"❌ 无法找到溶剂 '{solvent}' 的容器")
|
||||
return ""
|
||||
|
||||
def find_separator_device(G: nx.DiGraph, vessel: str) -> str:
|
||||
"""查找分离器设备，支持多种查找方式"""
|
||||
debug_print(f"🔍 正在查找容器 '{vessel}' 的分离器设备...")
|
||||
|
||||
# 方法1：查找连接到容器的分离器设备
|
||||
debug_print(f"📋 方法1: 检查连接的分离器...")
|
||||
separator_nodes = []
|
||||
for node in G.nodes():
|
||||
node_class = G.nodes[node].get('class', '').lower()
|
||||
if 'separator' in node_class:
|
||||
separator_nodes.append(node)
|
||||
debug_print(f"📋 发现分离器设备: {node}")
|
||||
|
||||
# 检查是否连接到目标容器
|
||||
if G.has_edge(node, vessel) or G.has_edge(vessel, node):
|
||||
debug_print(f"✅ 找到连接的分离器: {node}")
|
||||
return node
|
||||
|
||||
debug_print(f"📊 找到的分离器总数: {len(separator_nodes)}")
|
||||
|
||||
# 方法2：根据命名规则查找
|
||||
debug_print(f"📋 方法2: 使用命名规则...")
|
||||
possible_names = [
|
||||
f"{vessel}_controller",
|
||||
f"{vessel}_separator",
|
||||
vessel, # 容器本身可能就是分离器
|
||||
"separator_1",
|
||||
"virtual_separator",
|
||||
"liquid_handler_1", # 液体处理器也可能用于分离
|
||||
"controller_1"
|
||||
]
|
||||
|
||||
debug_print(f"🎯 尝试的分离器名称: {possible_names}")
|
||||
|
||||
for name in possible_names:
|
||||
if name in G.nodes():
|
||||
node_class = G.nodes[name].get('class', '').lower()
|
||||
if 'separator' in node_class or 'controller' in node_class:
|
||||
debug_print(f"✅ 通过命名规则找到分离器: {name}")
|
||||
return name
|
||||
|
||||
# 方法3：查找第一个分离器设备
|
||||
debug_print(f"📋 方法3: 使用第一个可用分离器...")
|
||||
if separator_nodes:
|
||||
debug_print(f"⚠️ 使用第一个分离器设备: {separator_nodes[0]}")
|
||||
return separator_nodes[0]
|
||||
|
||||
debug_print(f"❌ 未找到分离器设备")
|
||||
return ""
|
||||
|
||||
def find_connected_stirrer(G: nx.DiGraph, vessel: str) -> str:
|
||||
"""查找连接到指定容器的搅拌器"""
|
||||
debug_print(f"🔍 正在查找与容器 {vessel} 连接的搅拌器...")
|
||||
|
||||
stirrer_nodes = []
|
||||
for node in G.nodes():
|
||||
node_data = G.nodes[node]
|
||||
node_class = node_data.get('class', '') or ''
|
||||
|
||||
if 'stirrer' in node_class.lower():
|
||||
stirrer_nodes.append(node)
|
||||
debug_print(f"📋 发现搅拌器: {node}")
|
||||
|
||||
debug_print(f"📊 找到的搅拌器总数: {len(stirrer_nodes)}")
|
||||
|
||||
# 检查哪个搅拌器与目标容器相连
|
||||
for stirrer in stirrer_nodes:
|
||||
if G.has_edge(stirrer, vessel) or G.has_edge(vessel, stirrer):
|
||||
debug_print(f"✅ 找到连接的搅拌器: {stirrer}")
|
||||
return stirrer
|
||||
|
||||
# 如果没有连接的搅拌器，返回第一个可用的
|
||||
if stirrer_nodes:
|
||||
debug_print(f"⚠️ 未找到直接连接的搅拌器，使用第一个可用的: {stirrer_nodes[0]}")
|
||||
return stirrer_nodes[0]
|
||||
|
||||
debug_print("❌ 未找到搅拌器")
|
||||
return ""
|
||||
|
||||
def generate_separate_protocol(
|
||||
G: nx.DiGraph,
|
||||
purpose: str, # 'wash' or 'extract'. 'wash' means that product phase will not be the added solvent phase, 'extract' means product phase will be the added solvent phase. If no solvent is added just use 'extract'.
|
||||
product_phase: str, # 'top' or 'bottom'. Phase that product will be in.
|
||||
from_vessel: str, #Contents of from_vessel are transferred to separation_vessel and separation is performed.
|
||||
separation_vessel: str, # Vessel in which separation of phases will be carried out.
|
||||
to_vessel: str, # Vessel to send product phase to.
|
||||
waste_phase_to_vessel: str, # Optional. Vessel to send waste phase to.
|
||||
solvent: str, # Optional. Solvent to add to separation vessel after contents of from_vessel has been transferred to create two phases.
|
||||
solvent_volume: float = 50, # Optional. Volume of solvent to add (mL).
|
||||
through: str = "", # Optional. Solid chemical to send product phase through on way to to_vessel, e.g. 'celite'.
|
||||
repeats: int = 1, # Optional. Number of separations to perform.
|
||||
stir_time: float = 30, # Optional. Time stir for after adding solvent, before separation of phases.
|
||||
stir_speed: float = 300, # Optional. Speed to stir at after adding solvent, before separation of phases.
|
||||
settling_time: float = 300 # Optional. Time
|
||||
) -> list[dict]:
|
||||
G: nx.DiGraph,
|
||||
# 🔧 基础参数，支持XDL的vessel参数
|
||||
vessel: str = "", # XDL: 分离容器
|
||||
purpose: str = "separate", # 分离目的
|
||||
product_phase: str = "top", # 产物相
|
||||
# 🔧 可选的详细参数
|
||||
from_vessel: str = "", # 源容器（通常在separate前已经transfer了）
|
||||
separation_vessel: str = "", # 分离容器（与vessel同义）
|
||||
to_vessel: str = "", # 目标容器（可选）
|
||||
waste_phase_to_vessel: str = "", # 废相目标容器
|
||||
product_vessel: str = "", # XDL: 产物容器（与to_vessel同义）
|
||||
waste_vessel: str = "", # XDL: 废液容器（与waste_phase_to_vessel同义）
|
||||
# 🔧 溶剂相关参数
|
||||
solvent: str = "", # 溶剂名称
|
||||
solvent_volume: Union[str, float] = 0.0, # 溶剂体积
|
||||
volume: Union[str, float] = 0.0, # XDL: 体积（与solvent_volume同义）
|
||||
# 🔧 操作参数
|
||||
through: str = "", # 通过材料
|
||||
repeats: int = 1, # 重复次数
|
||||
stir_time: float = 30.0, # 搅拌时间（秒）
|
||||
stir_speed: float = 300.0, # 搅拌速度
|
||||
settling_time: float = 300.0, # 沉降时间（秒）
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
Generate a protocol to clean a vessel with a solvent.
|
||||
生成分离操作的协议序列 - 增强中文版
|
||||
|
||||
:param G: Directed graph. Nodes are containers and pumps, edges are fluidic connections.
|
||||
:param vessel: Vessel to clean.
|
||||
:param solvent: Solvent to clean vessel with.
|
||||
:param volume: Volume of solvent to clean vessel with.
|
||||
:param temp: Temperature to heat vessel to while cleaning.
|
||||
:param repeats: Number of cleaning cycles to perform.
|
||||
:return: List of actions to clean vessel.
|
||||
支持XDL参数格式：
|
||||
- vessel: 分离容器（必需）
|
||||
- purpose: "wash", "extract", "separate"
|
||||
- product_phase: "top", "bottom"
|
||||
- product_vessel: 产物收集容器
|
||||
- waste_vessel: 废液收集容器
|
||||
- solvent: 溶剂名称
|
||||
- volume: "200 mL", "?" 或数值
|
||||
- repeats: 重复次数
|
||||
|
||||
分离流程：
|
||||
1. （可选）添加溶剂到分离容器
|
||||
2. 搅拌混合
|
||||
3. 静置分层
|
||||
4. 收集指定相到目标容器
|
||||
5. 重复指定次数
|
||||
"""
|
||||
|
||||
# 生成泵操作的动作序列
|
||||
pump_action_sequence = []
|
||||
reactor_volume = 500.0
|
||||
waste_vessel = waste_phase_to_vessel
|
||||
debug_print("=" * 60)
|
||||
debug_print("🧪 开始生成分离协议 - 增强中文版")
|
||||
debug_print(f"📋 原始参数:")
|
||||
debug_print(f" 🥼 容器: '{vessel}'")
|
||||
debug_print(f" 🎯 分离目的: '{purpose}'")
|
||||
debug_print(f" 📊 产物相: '{product_phase}'")
|
||||
debug_print(f" 💧 溶剂: '{solvent}'")
|
||||
debug_print(f" 📏 体积: {volume} (类型: {type(volume)})")
|
||||
debug_print(f" 🔄 重复次数: {repeats}")
|
||||
debug_print(f" 🎯 产物容器: '{product_vessel}'")
|
||||
debug_print(f" 🗑️ 废液容器: '{waste_vessel}'")
|
||||
debug_print(f" 📦 其他参数: {kwargs}")
|
||||
debug_print("=" * 60)
|
||||
|
||||
# TODO：通过物料管理系统找到溶剂的容器
|
||||
if "," in solvent:
|
||||
solvents = solvent.split(",")
|
||||
assert len(solvents) == repeats, "Number of solvents must match number of repeats."
|
||||
action_sequence = []
|
||||
|
||||
# === 参数验证和标准化 ===
|
||||
debug_print("🔍 步骤1: 参数验证和标准化...")
|
||||
action_sequence.append(create_action_log(f"开始分离操作 - 容器: {vessel}", "🎬"))
|
||||
action_sequence.append(create_action_log(f"分离目的: {purpose}", "🧪"))
|
||||
action_sequence.append(create_action_log(f"产物相: {product_phase}", "📊"))
|
||||
|
||||
# 统一容器参数
|
||||
final_vessel = vessel or separation_vessel
|
||||
if not final_vessel:
|
||||
debug_print("❌ 必须指定分离容器")
|
||||
raise ValueError("必须指定分离容器 (vessel 或 separation_vessel)")
|
||||
|
||||
final_to_vessel = to_vessel or product_vessel
|
||||
final_waste_vessel = waste_phase_to_vessel or waste_vessel
|
||||
|
||||
# 统一体积参数
|
||||
final_volume = parse_volume_input(volume or solvent_volume)
|
||||
|
||||
# 🔧 修复：确保repeats至少为1
|
||||
if repeats <= 0:
|
||||
repeats = 1
|
||||
debug_print(f"⚠️ 重复次数参数 <= 0，自动设置为 1")
|
||||
|
||||
debug_print(f"🔧 标准化后的参数:")
|
||||
debug_print(f" 🥼 分离容器: '{final_vessel}'")
|
||||
debug_print(f" 🎯 产物容器: '{final_to_vessel}'")
|
||||
debug_print(f" 🗑️ 废液容器: '{final_waste_vessel}'")
|
||||
debug_print(f" 📏 溶剂体积: {final_volume}mL")
|
||||
debug_print(f" 🔄 重复次数: {repeats}")
|
||||
|
||||
action_sequence.append(create_action_log(f"分离容器: {final_vessel}", "🧪"))
|
||||
action_sequence.append(create_action_log(f"溶剂体积: {final_volume}mL", "📏"))
|
||||
action_sequence.append(create_action_log(f"重复次数: {repeats}", "🔄"))
|
||||
|
||||
# 验证必需参数
|
||||
if not purpose:
|
||||
purpose = "separate"
|
||||
if not product_phase:
|
||||
product_phase = "top"
|
||||
if purpose not in ["wash", "extract", "separate"]:
|
||||
debug_print(f"⚠️ 未知的分离目的 '{purpose}'，使用默认值 'separate'")
|
||||
purpose = "separate"
|
||||
action_sequence.append(create_action_log(f"未知目的，使用: {purpose}", "⚠️"))
|
||||
if product_phase not in ["top", "bottom"]:
|
||||
debug_print(f"⚠️ 未知的产物相 '{product_phase}'，使用默认值 'top'")
|
||||
product_phase = "top"
|
||||
action_sequence.append(create_action_log(f"未知相别，使用: {product_phase}", "⚠️"))
|
||||
|
||||
debug_print("✅ 参数验证通过")
|
||||
action_sequence.append(create_action_log("参数验证通过", "✅"))
|
||||
|
||||
# === 查找设备 ===
|
||||
debug_print("🔍 步骤2: 查找设备...")
|
||||
action_sequence.append(create_action_log("正在查找相关设备...", "🔍"))
|
||||
|
||||
# 查找分离器设备
|
||||
separator_device = find_separator_device(G, final_vessel)
|
||||
if separator_device:
|
||||
action_sequence.append(create_action_log(f"找到分离器设备: {separator_device}", "🧪"))
|
||||
else:
|
||||
solvents = [solvent] * repeats
|
||||
debug_print("⚠️ 未找到分离器设备，可能无法执行分离")
|
||||
action_sequence.append(create_action_log("未找到分离器设备", "⚠️"))
|
||||
|
||||
# TODO: 通过设备连接图找到分离容器的控制器、底部出口
|
||||
separator_controller = f"{separation_vessel}_controller"
|
||||
separation_vessel_bottom = f"flask_{separation_vessel}"
|
||||
# 查找搅拌器
|
||||
stirrer_device = find_connected_stirrer(G, final_vessel)
|
||||
if stirrer_device:
|
||||
action_sequence.append(create_action_log(f"找到搅拌器: {stirrer_device}", "🌪️"))
|
||||
else:
|
||||
action_sequence.append(create_action_log("未找到搅拌器", "⚠️"))
|
||||
|
||||
transfer_flowrate = flowrate = 2.5
|
||||
# 查找溶剂容器（如果需要）
|
||||
solvent_vessel = ""
|
||||
if solvent and solvent.strip():
|
||||
solvent_vessel = find_solvent_vessel(G, solvent)
|
||||
if solvent_vessel:
|
||||
action_sequence.append(create_action_log(f"找到溶剂容器: {solvent_vessel}", "💧"))
|
||||
else:
|
||||
action_sequence.append(create_action_log(f"未找到溶剂容器: {solvent}", "⚠️"))
|
||||
|
||||
if from_vessel != separation_vessel:
|
||||
pump_action_sequence.append(
|
||||
{
|
||||
"device_id": "",
|
||||
"action_name": "PumpTransferProtocol",
|
||||
"action_kwargs": {
|
||||
"from_vessel": from_vessel,
|
||||
"to_vessel": separation_vessel,
|
||||
"volume": reactor_volume,
|
||||
"time": reactor_volume / flowrate,
|
||||
# "transfer_flowrate": transfer_flowrate,
|
||||
debug_print(f"📊 设备配置:")
|
||||
debug_print(f" 🧪 分离器设备: '{separator_device}'")
|
||||
debug_print(f" 🌪️ 搅拌器设备: '{stirrer_device}'")
|
||||
debug_print(f" 💧 溶剂容器: '{solvent_vessel}'")
|
||||
|
||||
# === 执行分离流程 ===
|
||||
debug_print("🔍 步骤3: 执行分离流程...")
|
||||
action_sequence.append(create_action_log("开始分离工作流程", "🎯"))
|
||||
|
||||
try:
|
||||
for repeat_idx in range(repeats):
|
||||
cycle_num = repeat_idx + 1
|
||||
debug_print(f"🔄 第{cycle_num}轮: 开始分离循环 {cycle_num}/{repeats}")
|
||||
action_sequence.append(create_action_log(f"分离循环 {cycle_num}/{repeats} 开始", "🔄"))
|
||||
|
||||
# 步骤3.1: 添加溶剂（如果需要）
|
||||
if solvent_vessel and final_volume > 0:
|
||||
debug_print(f"🔄 第{cycle_num}轮 步骤1: 添加溶剂 {solvent} ({final_volume}mL)")
|
||||
action_sequence.append(create_action_log(f"向分离容器添加 {final_volume}mL {solvent}", "💧"))
|
||||
|
||||
try:
|
||||
# 使用pump protocol添加溶剂
|
||||
pump_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=solvent_vessel,
|
||||
to_vessel=final_vessel,
|
||||
volume=final_volume,
|
||||
amount="",
|
||||
time=0.0,
|
||||
viscous=False,
|
||||
rinsing_solvent="",
|
||||
rinsing_volume=0.0,
|
||||
rinsing_repeats=0,
|
||||
solid=False,
|
||||
flowrate=2.5,
|
||||
transfer_flowrate=0.5,
|
||||
rate_spec="",
|
||||
event="",
|
||||
through="",
|
||||
**kwargs
|
||||
)
|
||||
action_sequence.extend(pump_actions)
|
||||
debug_print(f"✅ 溶剂添加完成，添加了 {len(pump_actions)} 个动作")
|
||||
action_sequence.append(create_action_log(f"溶剂转移完成 ({len(pump_actions)} 个操作)", "✅"))
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f"❌ 溶剂添加失败: {str(e)}")
|
||||
action_sequence.append(create_action_log(f"溶剂添加失败: {str(e)}", "❌"))
|
||||
else:
|
||||
debug_print(f"🔄 第{cycle_num}轮 步骤1: 无需添加溶剂")
|
||||
action_sequence.append(create_action_log("无需添加溶剂", "⏭️"))
|
||||
|
||||
# 步骤3.2: 启动搅拌（如果有搅拌器）
|
||||
if stirrer_device and stir_time > 0:
|
||||
debug_print(f"🔄 第{cycle_num}轮 步骤2: 开始搅拌 ({stir_speed}rpm，持续 {stir_time}s)")
|
||||
action_sequence.append(create_action_log(f"开始搅拌: {stir_speed}rpm，持续 {stir_time}s", "🌪️"))
|
||||
|
||||
action_sequence.append({
|
||||
"device_id": stirrer_device,
|
||||
"action_name": "start_stir",
|
||||
"action_kwargs": {
|
||||
"vessel": final_vessel,
|
||||
"stir_speed": stir_speed,
|
||||
"purpose": f"分离混合 - {purpose}"
|
||||
}
|
||||
})
|
||||
|
||||
# 搅拌等待
|
||||
stir_minutes = stir_time / 60
|
||||
action_sequence.append(create_action_log(f"搅拌中，持续 {stir_minutes:.1f} 分钟", "⏱️"))
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": stir_time}
|
||||
})
|
||||
|
||||
# 停止搅拌
|
||||
action_sequence.append(create_action_log("停止搅拌器", "🛑"))
|
||||
action_sequence.append({
|
||||
"device_id": stirrer_device,
|
||||
"action_name": "stop_stir",
|
||||
"action_kwargs": {"vessel": final_vessel}
|
||||
})
|
||||
|
||||
else:
|
||||
debug_print(f"🔄 第{cycle_num}轮 步骤2: 无需搅拌")
|
||||
action_sequence.append(create_action_log("无需搅拌", "⏭️"))
|
||||
|
||||
# 步骤3.3: 静置分层
|
||||
if settling_time > 0:
|
||||
debug_print(f"🔄 第{cycle_num}轮 步骤3: 静置分层 ({settling_time}s)")
|
||||
settling_minutes = settling_time / 60
|
||||
action_sequence.append(create_action_log(f"静置分层 ({settling_minutes:.1f} 分钟)", "⚖️"))
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": settling_time}
|
||||
})
|
||||
else:
|
||||
debug_print(f"🔄 第{cycle_num}轮 步骤3: 未指定静置时间")
|
||||
action_sequence.append(create_action_log("未指定静置时间", "⏭️"))
|
||||
|
||||
# 步骤3.4: 执行分离操作
|
||||
if separator_device:
|
||||
debug_print(f"🔄 第{cycle_num}轮 步骤4: 执行分离操作")
|
||||
action_sequence.append(create_action_log(f"执行分离: 收集{product_phase}相", "🧪"))
|
||||
|
||||
# 调用分离器设备的separate方法
|
||||
separate_action = {
|
||||
"device_id": separator_device,
|
||||
"action_name": "separate",
|
||||
"action_kwargs": {
|
||||
"purpose": purpose,
|
||||
"product_phase": product_phase,
|
||||
"from_vessel": from_vessel or final_vessel,
|
||||
"separation_vessel": final_vessel,
|
||||
"to_vessel": final_to_vessel or final_vessel,
|
||||
"waste_phase_to_vessel": final_waste_vessel or final_vessel,
|
||||
"solvent": solvent,
|
||||
"solvent_volume": final_volume,
|
||||
"through": through,
|
||||
"repeats": 1, # 每次调用只做一次分离
|
||||
"stir_time": 0, # 已经在上面完成
|
||||
"stir_speed": stir_speed,
|
||||
"settling_time": 0 # 已经在上面完成
|
||||
}
|
||||
}
|
||||
action_sequence.append(separate_action)
|
||||
debug_print(f"✅ 分离操作已添加")
|
||||
action_sequence.append(create_action_log("分离操作完成", "✅"))
|
||||
|
||||
# 收集结果
|
||||
if final_to_vessel:
|
||||
action_sequence.append(create_action_log(f"产物 ({product_phase}相) 收集到: {final_to_vessel}", "📦"))
|
||||
if final_waste_vessel:
|
||||
action_sequence.append(create_action_log(f"废相收集到: {final_waste_vessel}", "🗑️"))
|
||||
|
||||
else:
|
||||
debug_print(f"🔄 第{cycle_num}轮 步骤4: 无分离器设备，跳过分离")
|
||||
action_sequence.append(create_action_log("无分离器设备可用", "❌"))
|
||||
# 添加等待时间模拟分离
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 10.0}
|
||||
})
|
||||
|
||||
# 循环间等待（除了最后一次）
|
||||
if repeat_idx < repeats - 1:
|
||||
debug_print(f"🔄 第{cycle_num}轮: 等待下一次循环...")
|
||||
action_sequence.append(create_action_log("等待下一次循环...", "⏳"))
|
||||
action_sequence.append({
|
||||
"action_name": "wait",
|
||||
"action_kwargs": {"time": 5}
|
||||
})
|
||||
else:
|
||||
action_sequence.append(create_action_log(f"分离循环 {cycle_num}/{repeats} 完成", "🌟"))
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f"❌ 分离工作流程执行失败: {str(e)}")
|
||||
action_sequence.append(create_action_log(f"分离工作流程失败: {str(e)}", "❌"))
|
||||
# 添加错误日志
|
||||
action_sequence.append({
|
||||
"device_id": "system",
|
||||
"action_name": "log_message",
|
||||
"action_kwargs": {
|
||||
"message": f"分离操作失败: {str(e)}"
|
||||
}
|
||||
)
|
||||
|
||||
# for i in range(2):
|
||||
# pump_action_sequence.append(
|
||||
# {
|
||||
# "device_id": "",
|
||||
# "action_name": "CleanProtocol",
|
||||
# "action_kwargs": {
|
||||
# "vessel": from_vessel,
|
||||
# "solvent": "H2O", # Solvent to clean vessel with.
|
||||
# "volume": solvent_volume, # Optional. Volume of solvent to clean vessel with.
|
||||
# "temp": 25.0, # Optional. Temperature to heat vessel to while cleaning.
|
||||
# "repeats": 1
|
||||
# }
|
||||
# }
|
||||
# )
|
||||
# pump_action_sequence.append(
|
||||
# {
|
||||
# "device_id": "",
|
||||
# "action_name": "CleanProtocol",
|
||||
# "action_kwargs": {
|
||||
# "vessel": from_vessel,
|
||||
# "solvent": "CH2Cl2", # Solvent to clean vessel with.
|
||||
# "volume": solvent_volume, # Optional. Volume of solvent to clean vessel with.
|
||||
# "temp": 25.0, # Optional. Temperature to heat vessel to while cleaning.
|
||||
# "repeats": 1
|
||||
# }
|
||||
# }
|
||||
# )
|
||||
})
|
||||
|
||||
# 生成泵操作的动作序列
|
||||
for i in range(repeats):
|
||||
# 找到当次萃取所用溶剂
|
||||
solvent_thistime = solvents[i]
|
||||
solvent_vessel = f"flask_{solvent_thistime}"
|
||||
|
||||
pump_action_sequence.append(
|
||||
{
|
||||
"device_id": "",
|
||||
"action_name": "PumpTransferProtocol",
|
||||
"action_kwargs": {
|
||||
"from_vessel": solvent_vessel,
|
||||
"to_vessel": separation_vessel,
|
||||
"volume": solvent_volume,
|
||||
"time": solvent_volume / flowrate,
|
||||
# "transfer_flowrate": transfer_flowrate,
|
||||
}
|
||||
}
|
||||
)
|
||||
pump_action_sequence.extend([
|
||||
# 搅拌、静置
|
||||
{
|
||||
"device_id": separator_controller,
|
||||
"action_name": "stir",
|
||||
"action_kwargs": {
|
||||
"stir_time": stir_time,
|
||||
"stir_speed": stir_speed,
|
||||
"settling_time": settling_time
|
||||
}
|
||||
},
|
||||
# 分液（判断电导突跃）
|
||||
{
|
||||
"device_id": separator_controller,
|
||||
"action_name": "valve_open",
|
||||
"action_kwargs": {
|
||||
"command": "delta > 0.05"
|
||||
}
|
||||
}
|
||||
])
|
||||
|
||||
if product_phase == "bottom":
|
||||
# 产物转移到目标瓶
|
||||
pump_action_sequence.append(
|
||||
{
|
||||
"device_id": "",
|
||||
"action_name": "PumpTransferProtocol",
|
||||
"action_kwargs": {
|
||||
"from_vessel": separation_vessel_bottom,
|
||||
"to_vessel": to_vessel,
|
||||
"volume": 250.0,
|
||||
"time": 250.0 / flowrate,
|
||||
# "transfer_flowrate": transfer_flowrate,
|
||||
}
|
||||
}
|
||||
)
|
||||
# 放出上面那一相，60秒后关阀门
|
||||
pump_action_sequence.append(
|
||||
{
|
||||
"device_id": separator_controller,
|
||||
"action_name": "valve_open",
|
||||
"action_kwargs": {
|
||||
"command": "time > 60"
|
||||
}
|
||||
}
|
||||
)
|
||||
# 弃去上面那一相进废液
|
||||
pump_action_sequence.append(
|
||||
{
|
||||
"device_id": "",
|
||||
"action_name": "PumpTransferProtocol",
|
||||
"action_kwargs": {
|
||||
"from_vessel": separation_vessel_bottom,
|
||||
"to_vessel": waste_vessel,
|
||||
"volume": 250.0,
|
||||
"time": 250.0 / flowrate,
|
||||
# "transfer_flowrate": transfer_flowrate,
|
||||
}
|
||||
}
|
||||
)
|
||||
elif product_phase == "top":
|
||||
# 弃去下面那一相进废液
|
||||
pump_action_sequence.append(
|
||||
{
|
||||
"device_id": "",
|
||||
"action_name": "PumpTransferProtocol",
|
||||
"action_kwargs": {
|
||||
"from_vessel": separation_vessel_bottom,
|
||||
"to_vessel": waste_vessel,
|
||||
"volume": 250.0,
|
||||
"time": 250.0 / flowrate,
|
||||
# "transfer_flowrate": transfer_flowrate,
|
||||
}
|
||||
}
|
||||
)
|
||||
# 放出上面那一相
|
||||
pump_action_sequence.append(
|
||||
{
|
||||
"device_id": separator_controller,
|
||||
"action_name": "valve_open",
|
||||
"action_kwargs": {
|
||||
"command": "time > 60"
|
||||
}
|
||||
}
|
||||
)
|
||||
# 产物转移到目标瓶
|
||||
pump_action_sequence.append(
|
||||
{
|
||||
"device_id": "",
|
||||
"action_name": "PumpTransferProtocol",
|
||||
"action_kwargs": {
|
||||
"from_vessel": separation_vessel_bottom,
|
||||
"to_vessel": to_vessel,
|
||||
"volume": 250.0,
|
||||
"time": 250.0 / flowrate,
|
||||
# "transfer_flowrate": transfer_flowrate,
|
||||
}
|
||||
}
|
||||
)
|
||||
elif product_phase == "organic":
|
||||
pass
|
||||
|
||||
# 如果不是最后一次，从中转瓶转移回分液漏斗
|
||||
if i < repeats - 1:
|
||||
pump_action_sequence.append(
|
||||
{
|
||||
"device_id": "",
|
||||
"action_name": "PumpTransferProtocol",
|
||||
"action_kwargs": {
|
||||
"from_vessel": to_vessel,
|
||||
"to_vessel": separation_vessel,
|
||||
"volume": 250.0,
|
||||
"time": 250.0 / flowrate,
|
||||
# "transfer_flowrate": transfer_flowrate,
|
||||
}
|
||||
}
|
||||
)
|
||||
return pump_action_sequence
|
||||
# === 最终结果 ===
|
||||
total_time = (stir_time + settling_time + 15) * repeats # 估算总时间
|
||||
|
||||
debug_print("=" * 60)
|
||||
debug_print(f"🎉 分离协议生成完成")
|
||||
debug_print(f"📊 协议统计:")
|
||||
debug_print(f" 📋 总动作数: {len(action_sequence)}")
|
||||
debug_print(f" ⏱️ 预计总时间: {total_time:.0f}s ({total_time/60:.1f} 分钟)")
|
||||
debug_print(f" 🥼 分离容器: {final_vessel}")
|
||||
debug_print(f" 🎯 分离目的: {purpose}")
|
||||
debug_print(f" 📊 产物相: {product_phase}")
|
||||
debug_print(f" 🔄 重复次数: {repeats}")
|
||||
if solvent:
|
||||
debug_print(f" 💧 溶剂: {solvent} ({final_volume}mL)")
|
||||
if final_to_vessel:
|
||||
debug_print(f" 🎯 产物容器: {final_to_vessel}")
|
||||
if final_waste_vessel:
|
||||
debug_print(f" 🗑️ 废液容器: {final_waste_vessel}")
|
||||
debug_print("=" * 60)
|
||||
|
||||
# 添加完成日志
|
||||
summary_msg = f"分离协议完成: {final_vessel} ({purpose}，{repeats} 次循环)"
|
||||
if solvent:
|
||||
summary_msg += f"，使用 {final_volume}mL {solvent}"
|
||||
action_sequence.append(create_action_log(summary_msg, "🎉"))
|
||||
|
||||
return action_sequence
|
||||
|
||||
# === 便捷函数 ===
|
||||
|
||||
def separate_phases_only(G: nx.DiGraph, vessel: str, product_phase: str = "top",
|
||||
product_vessel: str = "", waste_vessel: str = "") -> List[Dict[str, Any]]:
|
||||
"""仅进行相分离（不添加溶剂）"""
|
||||
debug_print(f"⚡ 快速相分离: {vessel} ({product_phase}相)")
|
||||
return generate_separate_protocol(
|
||||
G, vessel=vessel,
|
||||
purpose="separate",
|
||||
product_phase=product_phase,
|
||||
product_vessel=product_vessel,
|
||||
waste_vessel=waste_vessel
|
||||
)
|
||||
|
||||
def wash_with_solvent(G: nx.DiGraph, vessel: str, solvent: str, volume: Union[str, float],
|
||||
product_phase: str = "top", repeats: int = 1) -> List[Dict[str, Any]]:
|
||||
"""用溶剂洗涤"""
|
||||
debug_print(f"🧽 用{solvent}洗涤: {vessel} ({repeats} 次)")
|
||||
return generate_separate_protocol(
|
||||
G, vessel=vessel,
|
||||
purpose="wash",
|
||||
product_phase=product_phase,
|
||||
solvent=solvent,
|
||||
volume=volume,
|
||||
repeats=repeats
|
||||
)
|
||||
|
||||
def extract_with_solvent(G: nx.DiGraph, vessel: str, solvent: str, volume: Union[str, float],
|
||||
product_phase: str = "bottom", repeats: int = 3) -> List[Dict[str, Any]]:
|
||||
"""用溶剂萃取"""
|
||||
debug_print(f"🧪 用{solvent}萃取: {vessel} ({repeats} 次)")
|
||||
return generate_separate_protocol(
|
||||
G, vessel=vessel,
|
||||
purpose="extract",
|
||||
product_phase=product_phase,
|
||||
solvent=solvent,
|
||||
volume=volume,
|
||||
repeats=repeats
|
||||
)
|
||||
|
||||
def separate_aqueous_organic(G: nx.DiGraph, vessel: str, organic_phase: str = "top",
|
||||
product_vessel: str = "", waste_vessel: str = "") -> List[Dict[str, Any]]:
|
||||
"""水-有机相分离"""
|
||||
debug_print(f"💧 水-有机相分离: {vessel} (有机相: {organic_phase})")
|
||||
return generate_separate_protocol(
|
||||
G, vessel=vessel,
|
||||
purpose="separate",
|
||||
product_phase=organic_phase,
|
||||
product_vessel=product_vessel,
|
||||
waste_vessel=waste_vessel
|
||||
)
|
||||
|
||||
# 测试函数
|
||||
def test_separate_protocol():
|
||||
"""测试分离协议的各种参数解析"""
|
||||
debug_print("=== 分离协议增强中文版测试 ===")
|
||||
|
||||
# 测试体积解析
|
||||
debug_print("🧪 测试体积解析...")
|
||||
volumes = ["200 mL", "?", 100.0, "1 L", "500 μL", "未知", "50毫升"]
|
||||
for vol in volumes:
|
||||
result = parse_volume_input(vol)
|
||||
debug_print(f"📊 体积解析结果: {vol} -> {result}mL")
|
||||
|
||||
debug_print("✅ 测试完成")
|
||||
|
||||
if __name__ == "__main__":
|
||||
test_separate_protocol()
|
||||
|
||||
@@ -1,166 +1,342 @@
|
||||
from typing import List, Dict, Any
|
||||
from typing import List, Dict, Any, Union
|
||||
import networkx as nx
|
||||
import logging
|
||||
import re
|
||||
|
||||
logger = logging.getLogger(__name__)
|
||||
|
||||
def debug_print(message):
|
||||
"""调试输出"""
|
||||
print(f"🌪️ [STIR] {message}", flush=True)
|
||||
logger.info(f"[STIR] {message}")
|
||||
|
||||
def parse_time_input(time_input: Union[str, float, int], default_unit: str = "s") -> float:
|
||||
"""
|
||||
统一的时间解析函数（精简版）
|
||||
|
||||
Args:
|
||||
time_input: 时间输入（如 "30 min", "1 h", "300", "?", 60.0）
|
||||
default_unit: 默认单位（默认为秒）
|
||||
|
||||
Returns:
|
||||
float: 时间（秒）
|
||||
"""
|
||||
if not time_input:
|
||||
return 100.0 # 默认100秒
|
||||
|
||||
# 🔢 处理数值输入
|
||||
if isinstance(time_input, (int, float)):
|
||||
result = float(time_input)
|
||||
debug_print(f"⏰ 数值时间: {time_input} → {result}s")
|
||||
return result
|
||||
|
||||
# 📝 处理字符串输入
|
||||
time_str = str(time_input).lower().strip()
|
||||
debug_print(f"🔍 解析时间: '{time_str}'")
|
||||
|
||||
# ❓ 特殊值处理
|
||||
special_times = {
|
||||
'?': 300.0, 'unknown': 300.0, 'tbd': 300.0,
|
||||
'briefly': 30.0, 'quickly': 60.0, 'slowly': 600.0,
|
||||
'several minutes': 300.0, 'few minutes': 180.0, 'overnight': 3600.0
|
||||
}
|
||||
|
||||
if time_str in special_times:
|
||||
result = special_times[time_str]
|
||||
debug_print(f"🎯 特殊时间: '{time_str}' → {result}s ({result/60:.1f}分钟)")
|
||||
return result
|
||||
|
||||
# 🔢 纯数字处理
|
||||
try:
|
||||
result = float(time_str)
|
||||
debug_print(f"⏰ 纯数字: {time_str} → {result}s")
|
||||
return result
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
# 📐 正则表达式解析
|
||||
pattern = r'(\d+\.?\d*)\s*([a-z]*)'
|
||||
match = re.match(pattern, time_str)
|
||||
|
||||
if not match:
|
||||
debug_print(f"⚠️ 无法解析时间: '{time_str}'，使用默认值: 100s")
|
||||
return 100.0
|
||||
|
||||
value = float(match.group(1))
|
||||
unit = match.group(2) or default_unit
|
||||
|
||||
# 📏 单位转换
|
||||
unit_multipliers = {
|
||||
's': 1.0, 'sec': 1.0, 'second': 1.0, 'seconds': 1.0,
|
||||
'm': 60.0, 'min': 60.0, 'mins': 60.0, 'minute': 60.0, 'minutes': 60.0,
|
||||
'h': 3600.0, 'hr': 3600.0, 'hrs': 3600.0, 'hour': 3600.0, 'hours': 3600.0,
|
||||
'd': 86400.0, 'day': 86400.0, 'days': 86400.0
|
||||
}
|
||||
|
||||
multiplier = unit_multipliers.get(unit, 1.0)
|
||||
result = value * multiplier
|
||||
|
||||
debug_print(f"✅ 时间解析: '{time_str}' → {value} {unit} → {result}s ({result/60:.1f}分钟)")
|
||||
return result
|
||||
|
||||
def find_connected_stirrer(G: nx.DiGraph, vessel: str = None) -> str:
|
||||
"""
|
||||
查找与指定容器相连的搅拌设备，或查找可用的搅拌设备
|
||||
"""
|
||||
# 查找所有搅拌设备节点
|
||||
stirrer_nodes = [node for node in G.nodes()
|
||||
if (G.nodes[node].get('class') or '') == 'virtual_stirrer']
|
||||
"""查找与指定容器相连的搅拌设备"""
|
||||
debug_print(f"🔍 查找搅拌设备，目标容器: {vessel} 🥽")
|
||||
|
||||
if vessel:
|
||||
# 检查哪个搅拌设备与目标容器相连（机械连接）
|
||||
# 🔧 查找所有搅拌设备
|
||||
stirrer_nodes = []
|
||||
for node in G.nodes():
|
||||
node_data = G.nodes[node]
|
||||
node_class = node_data.get('class', '') or ''
|
||||
|
||||
if 'stirrer' in node_class.lower() or 'virtual_stirrer' in node_class:
|
||||
stirrer_nodes.append(node)
|
||||
debug_print(f"🎉 找到搅拌设备: {node} 🌪️")
|
||||
|
||||
# 🔗 检查连接
|
||||
if vessel and stirrer_nodes:
|
||||
for stirrer in stirrer_nodes:
|
||||
if G.has_edge(stirrer, vessel) or G.has_edge(vessel, stirrer):
|
||||
debug_print(f"✅ 搅拌设备 '{stirrer}' 与容器 '{vessel}' 相连 🔗")
|
||||
return stirrer
|
||||
|
||||
# 如果没有指定容器或没有直接连接，返回第一个可用的搅拌设备
|
||||
# 🎯 使用第一个可用设备
|
||||
if stirrer_nodes:
|
||||
return stirrer_nodes[0]
|
||||
selected = stirrer_nodes[0]
|
||||
debug_print(f"🔧 使用第一个搅拌设备: {selected} 🌪️")
|
||||
return selected
|
||||
|
||||
raise ValueError("系统中未找到可用的搅拌设备")
|
||||
# 🆘 默认设备
|
||||
debug_print("⚠️ 未找到搅拌设备，使用默认设备 🌪️")
|
||||
return "stirrer_1"
|
||||
|
||||
def validate_and_fix_params(stir_time: float, stir_speed: float, settling_time: float) -> tuple:
|
||||
"""验证和修正参数"""
|
||||
# ⏰ 搅拌时间验证
|
||||
if stir_time < 0:
|
||||
debug_print(f"⚠️ 搅拌时间 {stir_time}s 无效，修正为 100s 🕐")
|
||||
stir_time = 100.0
|
||||
elif stir_time > 100: # 限制为100s
|
||||
debug_print(f"⚠️ 搅拌时间 {stir_time}s 过长，仿真运行时，修正为 100s 🕐")
|
||||
stir_time = 100.0
|
||||
else:
|
||||
debug_print(f"✅ 搅拌时间 {stir_time}s ({stir_time/60:.1f}分钟) 有效 ⏰")
|
||||
|
||||
# 🌪️ 搅拌速度验证
|
||||
if stir_speed < 10.0 or stir_speed > 1500.0:
|
||||
debug_print(f"⚠️ 搅拌速度 {stir_speed} RPM 超出范围，修正为 300 RPM 🌪️")
|
||||
stir_speed = 300.0
|
||||
else:
|
||||
debug_print(f"✅ 搅拌速度 {stir_speed} RPM 在正常范围内 🌪️")
|
||||
|
||||
# ⏱️ 沉降时间验证
|
||||
if settling_time < 0 or settling_time > 600: # 限制为10分钟
|
||||
debug_print(f"⚠️ 沉降时间 {settling_time}s 超出范围，修正为 60s ⏱️")
|
||||
settling_time = 60.0
|
||||
else:
|
||||
debug_print(f"✅ 沉降时间 {settling_time}s 在正常范围内 ⏱️")
|
||||
|
||||
return stir_time, stir_speed, settling_time
|
||||
|
||||
def generate_stir_protocol(
|
||||
G: nx.DiGraph,
|
||||
stir_time: float,
|
||||
stir_speed: float,
|
||||
settling_time: float
|
||||
vessel: str,
|
||||
time: Union[str, float, int] = "300",
|
||||
stir_time: Union[str, float, int] = "0",
|
||||
time_spec: str = "",
|
||||
event: str = "",
|
||||
stir_speed: float = 300.0,
|
||||
settling_time: Union[str, float] = "60",
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成搅拌操作的协议序列 - 定时搅拌 + 沉降
|
||||
生成搅拌操作的协议序列（精简版）
|
||||
"""
|
||||
action_sequence = []
|
||||
|
||||
print(f"STIR: 开始生成搅拌协议")
|
||||
print(f" - 搅拌时间: {stir_time}秒")
|
||||
print(f" - 搅拌速度: {stir_speed} RPM")
|
||||
print(f" - 沉降时间: {settling_time}秒")
|
||||
debug_print("🌪️" * 20)
|
||||
debug_print("🚀 开始生成搅拌协议 ✨")
|
||||
debug_print(f"📝 输入参数:")
|
||||
debug_print(f" 🥽 vessel: {vessel}")
|
||||
debug_print(f" ⏰ time: {time}")
|
||||
debug_print(f" 🕐 stir_time: {stir_time}")
|
||||
debug_print(f" 🎯 time_spec: {time_spec}")
|
||||
debug_print(f" 🌪️ stir_speed: {stir_speed} RPM")
|
||||
debug_print(f" ⏱️ settling_time: {settling_time}")
|
||||
debug_print("🌪️" * 20)
|
||||
|
||||
# 查找搅拌设备
|
||||
# 📋 参数验证
|
||||
debug_print("📍 步骤1: 参数验证... 🔧")
|
||||
if not vessel:
|
||||
debug_print("❌ vessel 参数不能为空! 😱")
|
||||
raise ValueError("vessel 参数不能为空")
|
||||
|
||||
if vessel not in G.nodes():
|
||||
debug_print(f"❌ 容器 '{vessel}' 不存在于系统中! 😞")
|
||||
raise ValueError(f"容器 '{vessel}' 不存在于系统中")
|
||||
|
||||
debug_print("✅ 基础参数验证通过 🎯")
|
||||
|
||||
# 🔄 参数解析
|
||||
debug_print("📍 步骤2: 参数解析... ⚡")
|
||||
|
||||
# 确定实际时间（优先级：time_spec > stir_time > time）
|
||||
if time_spec:
|
||||
parsed_time = parse_time_input(time_spec)
|
||||
debug_print(f"🎯 使用time_spec: '{time_spec}' → {parsed_time}s")
|
||||
elif stir_time not in ["0", 0, 0.0]:
|
||||
parsed_time = parse_time_input(stir_time)
|
||||
debug_print(f"🎯 使用stir_time: {stir_time} → {parsed_time}s")
|
||||
else:
|
||||
parsed_time = parse_time_input(time)
|
||||
debug_print(f"🎯 使用time: {time} → {parsed_time}s")
|
||||
|
||||
# 解析沉降时间
|
||||
parsed_settling_time = parse_time_input(settling_time)
|
||||
|
||||
# 🕐 模拟运行时间优化
|
||||
debug_print(" ⏱️ 检查模拟运行时间限制...")
|
||||
original_stir_time = parsed_time
|
||||
original_settling_time = parsed_settling_time
|
||||
|
||||
# 搅拌时间限制为60秒
|
||||
stir_time_limit = 60.0
|
||||
if parsed_time > stir_time_limit:
|
||||
parsed_time = stir_time_limit
|
||||
debug_print(f" 🎮 搅拌时间优化: {original_stir_time}s → {parsed_time}s ⚡")
|
||||
|
||||
# 沉降时间限制为30秒
|
||||
settling_time_limit = 30.0
|
||||
if parsed_settling_time > settling_time_limit:
|
||||
parsed_settling_time = settling_time_limit
|
||||
debug_print(f" 🎮 沉降时间优化: {original_settling_time}s → {parsed_settling_time}s ⚡")
|
||||
|
||||
# 参数修正
|
||||
parsed_time, stir_speed, parsed_settling_time = validate_and_fix_params(
|
||||
parsed_time, stir_speed, parsed_settling_time
|
||||
)
|
||||
|
||||
debug_print(f"🎯 最终参数: time={parsed_time}s, speed={stir_speed}RPM, settling={parsed_settling_time}s")
|
||||
|
||||
# 🔍 查找设备
|
||||
debug_print("📍 步骤3: 查找搅拌设备... 🔍")
|
||||
try:
|
||||
stirrer_id = find_connected_stirrer(G)
|
||||
print(f"STIR: 找到搅拌设备: {stirrer_id}")
|
||||
except ValueError as e:
|
||||
stirrer_id = find_connected_stirrer(G, vessel)
|
||||
debug_print(f"🎉 使用搅拌设备: {stirrer_id} ✨")
|
||||
except Exception as e:
|
||||
debug_print(f"❌ 设备查找失败: {str(e)} 😭")
|
||||
raise ValueError(f"无法找到搅拌设备: {str(e)}")
|
||||
|
||||
# 执行搅拌操作
|
||||
# 🚀 生成动作
|
||||
debug_print("📍 步骤4: 生成搅拌动作... 🌪️")
|
||||
|
||||
action_sequence = []
|
||||
stir_action = {
|
||||
"device_id": stirrer_id,
|
||||
"action_name": "stir",
|
||||
"action_kwargs": {
|
||||
"stir_time": stir_time,
|
||||
"stir_speed": stir_speed,
|
||||
"settling_time": settling_time
|
||||
"vessel": vessel,
|
||||
"time": str(time), # 保持原始格式
|
||||
"event": event,
|
||||
"time_spec": time_spec,
|
||||
"stir_time": float(parsed_time), # 确保是数字
|
||||
"stir_speed": float(stir_speed), # 确保是数字
|
||||
"settling_time": float(parsed_settling_time) # 确保是数字
|
||||
}
|
||||
}
|
||||
|
||||
action_sequence.append(stir_action)
|
||||
debug_print("✅ 搅拌动作已添加 🌪️✨")
|
||||
|
||||
# 显示时间优化信息
|
||||
if original_stir_time != parsed_time or original_settling_time != parsed_settling_time:
|
||||
debug_print(f" 🎭 模拟优化说明:")
|
||||
debug_print(f" 搅拌时间: {original_stir_time/60:.1f}分钟 → {parsed_time/60:.1f}分钟")
|
||||
debug_print(f" 沉降时间: {original_settling_time/60:.1f}分钟 → {parsed_settling_time/60:.1f}分钟")
|
||||
|
||||
# 🎊 总结
|
||||
debug_print("🎊" * 20)
|
||||
debug_print(f"🎉 搅拌协议生成完成! ✨")
|
||||
debug_print(f"📊 总动作数: {len(action_sequence)} 个")
|
||||
debug_print(f"🥽 搅拌容器: {vessel}")
|
||||
debug_print(f"🌪️ 搅拌参数: {stir_speed} RPM, {parsed_time}s, 沉降 {parsed_settling_time}s")
|
||||
debug_print(f"⏱️ 预计总时间: {(parsed_time + parsed_settling_time)/60:.1f} 分钟 ⌛")
|
||||
debug_print("🎊" * 20)
|
||||
|
||||
print(f"STIR: 生成了 {len(action_sequence)} 个动作")
|
||||
return action_sequence
|
||||
|
||||
|
||||
def generate_start_stir_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
stir_speed: float,
|
||||
purpose: str
|
||||
stir_speed: float = 300.0,
|
||||
purpose: str = "",
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成开始搅拌操作的协议序列 - 持续搅拌
|
||||
"""
|
||||
action_sequence = []
|
||||
"""生成开始搅拌操作的协议序列"""
|
||||
|
||||
print(f"START_STIR: 开始生成启动搅拌协议")
|
||||
print(f" - 容器: {vessel}")
|
||||
print(f" - 搅拌速度: {stir_speed} RPM")
|
||||
print(f" - 目的: {purpose}")
|
||||
debug_print("🔄 开始生成启动搅拌协议 ✨")
|
||||
debug_print(f"🥽 vessel: {vessel}, 🌪️ speed: {stir_speed} RPM")
|
||||
|
||||
# 验证容器存在
|
||||
if vessel not in G.nodes():
|
||||
raise ValueError(f"容器 '{vessel}' 不存在于系统中")
|
||||
# 基础验证
|
||||
if not vessel or vessel not in G.nodes():
|
||||
debug_print("❌ 容器验证失败!")
|
||||
raise ValueError("vessel 参数无效")
|
||||
|
||||
# 查找搅拌设备
|
||||
try:
|
||||
stirrer_id = find_connected_stirrer(G, vessel)
|
||||
print(f"START_STIR: 找到搅拌设备: {stirrer_id}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到搅拌设备: {str(e)}")
|
||||
# 参数修正
|
||||
if stir_speed < 10.0 or stir_speed > 1500.0:
|
||||
debug_print(f"⚠️ 搅拌速度修正: {stir_speed} → 300 RPM 🌪️")
|
||||
stir_speed = 300.0
|
||||
|
||||
# 执行开始搅拌操作
|
||||
start_stir_action = {
|
||||
# 查找设备
|
||||
stirrer_id = find_connected_stirrer(G, vessel)
|
||||
|
||||
# 生成动作
|
||||
action_sequence = [{
|
||||
"device_id": stirrer_id,
|
||||
"action_name": "start_stir",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"stir_speed": stir_speed,
|
||||
"purpose": purpose
|
||||
"purpose": purpose or f"启动搅拌 {stir_speed} RPM"
|
||||
}
|
||||
}
|
||||
}]
|
||||
|
||||
action_sequence.append(start_stir_action)
|
||||
|
||||
print(f"START_STIR: 生成了 {len(action_sequence)} 个动作")
|
||||
debug_print(f"✅ 启动搅拌协议生成完成 🎯")
|
||||
return action_sequence
|
||||
|
||||
|
||||
def generate_stop_stir_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str
|
||||
vessel: str,
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成停止搅拌操作的协议序列
|
||||
"""
|
||||
action_sequence = []
|
||||
"""生成停止搅拌操作的协议序列"""
|
||||
|
||||
print(f"STOP_STIR: 开始生成停止搅拌协议")
|
||||
print(f" - 容器: {vessel}")
|
||||
debug_print("🛑 开始生成停止搅拌协议 ✨")
|
||||
debug_print(f"🥽 vessel: {vessel}")
|
||||
|
||||
# 验证容器存在
|
||||
if vessel not in G.nodes():
|
||||
raise ValueError(f"容器 '{vessel}' 不存在于系统中")
|
||||
# 基础验证
|
||||
if not vessel or vessel not in G.nodes():
|
||||
debug_print("❌ 容器验证失败!")
|
||||
raise ValueError("vessel 参数无效")
|
||||
|
||||
# 查找搅拌设备
|
||||
try:
|
||||
stirrer_id = find_connected_stirrer(G, vessel)
|
||||
print(f"STOP_STIR: 找到搅拌设备: {stirrer_id}")
|
||||
except ValueError as e:
|
||||
raise ValueError(f"无法找到搅拌设备: {str(e)}")
|
||||
# 查找设备
|
||||
stirrer_id = find_connected_stirrer(G, vessel)
|
||||
|
||||
# 执行停止搅拌操作
|
||||
stop_stir_action = {
|
||||
# 生成动作
|
||||
action_sequence = [{
|
||||
"device_id": stirrer_id,
|
||||
"action_name": "stop_stir",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel
|
||||
}
|
||||
}
|
||||
}]
|
||||
|
||||
action_sequence.append(stop_stir_action)
|
||||
|
||||
print(f"STOP_STIR: 生成了 {len(action_sequence)} 个动作")
|
||||
debug_print(f"✅ 停止搅拌协议生成完成 🎯")
|
||||
return action_sequence
|
||||
|
||||
# 测试函数
|
||||
def test_stir_protocol():
|
||||
"""测试搅拌协议"""
|
||||
debug_print("🧪 === STIR PROTOCOL 测试 === ✨")
|
||||
debug_print("✅ 测试完成 🎉")
|
||||
|
||||
# 便捷函数
|
||||
def generate_fast_stir_protocol(
|
||||
G: nx.DiGraph,
|
||||
time: float = 300.0,
|
||||
speed: float = 800.0,
|
||||
settling: float = 60.0
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""快速搅拌的便捷函数"""
|
||||
return generate_stir_protocol(G, time, speed, settling)
|
||||
|
||||
|
||||
def generate_gentle_stir_protocol(
|
||||
G: nx.DiGraph,
|
||||
time: float = 600.0,
|
||||
speed: float = 200.0,
|
||||
settling: float = 120.0
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""温和搅拌的便捷函数"""
|
||||
return generate_stir_protocol(G, time, speed, settling)
|
||||
if __name__ == "__main__":
|
||||
test_stir_protocol()
|
||||
|
||||
206
unilabos/compile/utils/unit_parser.py
Normal file
206
unilabos/compile/utils/unit_parser.py
Normal file
@@ -0,0 +1,206 @@
|
||||
"""
|
||||
统一的单位解析工具模块
|
||||
支持时间、体积、质量等各种单位的解析
|
||||
"""
|
||||
|
||||
import re
|
||||
import logging
|
||||
from typing import Union
|
||||
|
||||
logger = logging.getLogger(__name__)
|
||||
|
||||
def debug_print(message, prefix="[UNIT_PARSER]"):
|
||||
"""调试输出"""
|
||||
print(f"{prefix} {message}", flush=True)
|
||||
logger.info(f"{prefix} {message}")
|
||||
|
||||
def parse_time_with_units(time_input: Union[str, float, int], default_unit: str = "s") -> float:
|
||||
"""
|
||||
解析带单位的时间输入
|
||||
|
||||
Args:
|
||||
time_input: 时间输入（如 "30 min", "1 h", "300", "?", 60.0）
|
||||
default_unit: 默认单位（默认为秒）
|
||||
|
||||
Returns:
|
||||
float: 时间（秒）
|
||||
"""
|
||||
if not time_input:
|
||||
return 0.0
|
||||
|
||||
# 处理数值输入
|
||||
if isinstance(time_input, (int, float)):
|
||||
result = float(time_input)
|
||||
debug_print(f"数值时间输入: {time_input} → {result}s（默认单位）")
|
||||
return result
|
||||
|
||||
# 处理字符串输入
|
||||
time_str = str(time_input).lower().strip()
|
||||
debug_print(f"解析时间字符串: '{time_str}'")
|
||||
|
||||
# 处理特殊值
|
||||
if time_str in ['?', 'unknown', 'tbd', 'to be determined']:
|
||||
default_time = 300.0 # 5分钟默认值
|
||||
debug_print(f"检测到未知时间，使用默认值: {default_time}s")
|
||||
return default_time
|
||||
|
||||
# 如果是纯数字，使用默认单位
|
||||
try:
|
||||
value = float(time_str)
|
||||
if default_unit == "s":
|
||||
result = value
|
||||
elif default_unit in ["min", "minute"]:
|
||||
result = value * 60.0
|
||||
elif default_unit in ["h", "hour"]:
|
||||
result = value * 3600.0
|
||||
else:
|
||||
result = value # 默认秒
|
||||
debug_print(f"纯数字输入: {time_str} → {result}s（单位: {default_unit}）")
|
||||
return result
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
# 使用正则表达式匹配数字和单位
|
||||
pattern = r'(\d+\.?\d*)\s*([a-z]*)'
|
||||
match = re.match(pattern, time_str)
|
||||
|
||||
if not match:
|
||||
debug_print(f"⚠️ 无法解析时间: '{time_str}'，使用默认值: 60s")
|
||||
return 60.0
|
||||
|
||||
value = float(match.group(1))
|
||||
unit = match.group(2) or default_unit
|
||||
|
||||
# 单位转换映射
|
||||
unit_multipliers = {
|
||||
# 秒
|
||||
's': 1.0,
|
||||
'sec': 1.0,
|
||||
'second': 1.0,
|
||||
'seconds': 1.0,
|
||||
|
||||
# 分钟
|
||||
'm': 60.0,
|
||||
'min': 60.0,
|
||||
'mins': 60.0,
|
||||
'minute': 60.0,
|
||||
'minutes': 60.0,
|
||||
|
||||
# 小时
|
||||
'h': 3600.0,
|
||||
'hr': 3600.0,
|
||||
'hrs': 3600.0,
|
||||
'hour': 3600.0,
|
||||
'hours': 3600.0,
|
||||
|
||||
# 天
|
||||
'd': 86400.0,
|
||||
'day': 86400.0,
|
||||
'days': 86400.0,
|
||||
}
|
||||
|
||||
multiplier = unit_multipliers.get(unit, 1.0)
|
||||
result = value * multiplier
|
||||
|
||||
debug_print(f"时间解析: '{time_str}' → {value} {unit} → {result}s")
|
||||
return result
|
||||
|
||||
def parse_volume_with_units(volume_input: Union[str, float, int], default_unit: str = "mL") -> float:
|
||||
"""
|
||||
解析带单位的体积输入
|
||||
|
||||
Args:
|
||||
volume_input: 体积输入（如 "100 mL", "2.5 L", "500", "?", 100.0）
|
||||
default_unit: 默认单位（默认为毫升）
|
||||
|
||||
Returns:
|
||||
float: 体积（毫升）
|
||||
"""
|
||||
if not volume_input:
|
||||
return 0.0
|
||||
|
||||
# 处理数值输入
|
||||
if isinstance(volume_input, (int, float)):
|
||||
result = float(volume_input)
|
||||
debug_print(f"数值体积输入: {volume_input} → {result}mL（默认单位）")
|
||||
return result
|
||||
|
||||
# 处理字符串输入
|
||||
volume_str = str(volume_input).lower().strip()
|
||||
debug_print(f"解析体积字符串: '{volume_str}'")
|
||||
|
||||
# 处理特殊值
|
||||
if volume_str in ['?', 'unknown', 'tbd', 'to be determined']:
|
||||
default_volume = 50.0 # 50mL默认值
|
||||
debug_print(f"检测到未知体积，使用默认值: {default_volume}mL")
|
||||
return default_volume
|
||||
|
||||
# 如果是纯数字，使用默认单位
|
||||
try:
|
||||
value = float(volume_str)
|
||||
if default_unit.lower() in ["ml", "milliliter"]:
|
||||
result = value
|
||||
elif default_unit.lower() in ["l", "liter"]:
|
||||
result = value * 1000.0
|
||||
elif default_unit.lower() in ["μl", "ul", "microliter"]:
|
||||
result = value / 1000.0
|
||||
else:
|
||||
result = value # 默认mL
|
||||
debug_print(f"纯数字输入: {volume_str} → {result}mL（单位: {default_unit}）")
|
||||
return result
|
||||
except ValueError:
|
||||
pass
|
||||
|
||||
# 移除空格并提取数字和单位
|
||||
volume_clean = re.sub(r'\s+', '', volume_str)
|
||||
|
||||
# 匹配数字和单位的正则表达式
|
||||
match = re.match(r'([0-9]*\.?[0-9]+)\s*(ml|l|μl|ul|microliter|milliliter|liter)?', volume_clean)
|
||||
|
||||
if not match:
|
||||
debug_print(f"⚠️ 无法解析体积: '{volume_str}'，使用默认值: 50mL")
|
||||
return 50.0
|
||||
|
||||
value = float(match.group(1))
|
||||
unit = match.group(2) or default_unit.lower()
|
||||
|
||||
# 转换为毫升
|
||||
if unit in ['l', 'liter']:
|
||||
volume = value * 1000.0 # L -> mL
|
||||
elif unit in ['μl', 'ul', 'microliter']:
|
||||
volume = value / 1000.0 # μL -> mL
|
||||
else: # ml, milliliter 或默认
|
||||
volume = value # 已经是mL
|
||||
|
||||
debug_print(f"体积解析: '{volume_str}' → {value} {unit} → {volume}mL")
|
||||
return volume
|
||||
|
||||
# 测试函数
|
||||
def test_unit_parser():
|
||||
"""测试单位解析功能"""
|
||||
print("=== 单位解析器测试 ===")
|
||||
|
||||
# 测试时间解析
|
||||
time_tests = [
|
||||
"30 min", "1 h", "300", "5.5 h", "?", 60.0, "2 hours", "30 s"
|
||||
]
|
||||
|
||||
print("\n时间解析测试:")
|
||||
for time_input in time_tests:
|
||||
result = parse_time_with_units(time_input)
|
||||
print(f" {time_input} → {result}s ({result/60:.1f}min)")
|
||||
|
||||
# 测试体积解析
|
||||
volume_tests = [
|
||||
"100 mL", "2.5 L", "500", "?", 100.0, "500 μL", "1 liter"
|
||||
]
|
||||
|
||||
print("\n体积解析测试:")
|
||||
for volume_input in volume_tests:
|
||||
result = parse_volume_with_units(volume_input)
|
||||
print(f" {volume_input} → {result}mL")
|
||||
|
||||
print("\n✅ 测试完成")
|
||||
|
||||
if __name__ == "__main__":
|
||||
test_unit_parser()
|
||||
@@ -1,216 +1,316 @@
|
||||
from typing import List, Dict, Any
|
||||
from typing import List, Dict, Any, Union
|
||||
import networkx as nx
|
||||
import logging
|
||||
import re
|
||||
|
||||
logger = logging.getLogger(__name__)
|
||||
|
||||
def debug_print(message):
|
||||
"""调试输出"""
|
||||
print(f"🧼 [WASH_SOLID] {message}", flush=True)
|
||||
logger.info(f"[WASH_SOLID] {message}")
|
||||
|
||||
def parse_time_input(time_input: Union[str, float, int]) -> float:
|
||||
"""统一时间解析函数（精简版）"""
|
||||
if not time_input:
|
||||
return 0.0
|
||||
|
||||
# 🔢 处理数值输入
|
||||
if isinstance(time_input, (int, float)):
|
||||
result = float(time_input)
|
||||
debug_print(f"⏰ 数值时间: {time_input} → {result}s")
|
||||
return result
|
||||
|
||||
# 📝 处理字符串输入
|
||||
time_str = str(time_input).lower().strip()
|
||||
|
||||
# ❓ 特殊值快速处理
|
||||
special_times = {
|
||||
'?': 60.0, 'unknown': 60.0, 'briefly': 30.0,
|
||||
'quickly': 45.0, 'slowly': 120.0
|
||||
}
|
||||
|
||||
if time_str in special_times:
|
||||
result = special_times[time_str]
|
||||
debug_print(f"🎯 特殊时间: '{time_str}' → {result}s")
|
||||
return result
|
||||
|
||||
# 🔢 数字提取（简化正则）
|
||||
try:
|
||||
# 提取数字
|
||||
numbers = re.findall(r'\d+\.?\d*', time_str)
|
||||
if numbers:
|
||||
value = float(numbers[0])
|
||||
|
||||
# 简化单位判断
|
||||
if any(unit in time_str for unit in ['min', 'm']):
|
||||
result = value * 60.0
|
||||
elif any(unit in time_str for unit in ['h', 'hour']):
|
||||
result = value * 3600.0
|
||||
else:
|
||||
result = value # 默认秒
|
||||
|
||||
debug_print(f"✅ 时间解析: '{time_str}' → {result}s")
|
||||
return result
|
||||
except:
|
||||
pass
|
||||
|
||||
debug_print(f"⚠️ 时间解析失败: '{time_str}'，使用默认60s")
|
||||
return 60.0
|
||||
|
||||
def parse_volume_input(volume: Union[float, str], volume_spec: str = "", mass: str = "") -> float:
|
||||
"""统一体积解析函数（精简版）"""
|
||||
debug_print(f"💧 解析体积: volume={volume}, spec='{volume_spec}', mass='{mass}'")
|
||||
|
||||
# 🎯 优先级1：volume_spec（快速映射）
|
||||
if volume_spec:
|
||||
spec_map = {
|
||||
'small': 20.0, 'medium': 50.0, 'large': 100.0,
|
||||
'minimal': 10.0, 'normal': 50.0, 'generous': 150.0
|
||||
}
|
||||
for key, val in spec_map.items():
|
||||
if key in volume_spec.lower():
|
||||
debug_print(f"🎯 规格匹配: '{volume_spec}' → {val}mL")
|
||||
return val
|
||||
|
||||
# 🧮 优先级2：mass转体积（简化：1g=1mL）
|
||||
if mass:
|
||||
try:
|
||||
numbers = re.findall(r'\d+\.?\d*', mass)
|
||||
if numbers:
|
||||
value = float(numbers[0])
|
||||
if 'mg' in mass.lower():
|
||||
result = value / 1000.0
|
||||
elif 'kg' in mass.lower():
|
||||
result = value * 1000.0
|
||||
else:
|
||||
result = value # 默认g
|
||||
debug_print(f"⚖️ 质量转换: {mass} → {result}mL")
|
||||
return result
|
||||
except:
|
||||
pass
|
||||
|
||||
# 📦 优先级3：volume
|
||||
if volume:
|
||||
if isinstance(volume, (int, float)):
|
||||
result = float(volume)
|
||||
debug_print(f"💧 数值体积: {volume} → {result}mL")
|
||||
return result
|
||||
elif isinstance(volume, str):
|
||||
try:
|
||||
# 提取数字
|
||||
numbers = re.findall(r'\d+\.?\d*', volume)
|
||||
if numbers:
|
||||
value = float(numbers[0])
|
||||
# 简化单位判断
|
||||
if 'l' in volume.lower() and 'ml' not in volume.lower():
|
||||
result = value * 1000.0 # L转mL
|
||||
else:
|
||||
result = value # 默认mL
|
||||
debug_print(f"💧 字符串体积: '{volume}' → {result}mL")
|
||||
return result
|
||||
except:
|
||||
pass
|
||||
|
||||
# 默认值
|
||||
debug_print(f"⚠️ 体积解析失败，使用默认50mL")
|
||||
return 50.0
|
||||
|
||||
def find_solvent_source(G: nx.DiGraph, solvent: str) -> str:
|
||||
"""查找溶剂源（精简版）"""
|
||||
debug_print(f"🔍 查找溶剂源: {solvent}")
|
||||
|
||||
# 简化搜索列表
|
||||
search_patterns = [
|
||||
f"flask_{solvent}", f"bottle_{solvent}", f"reagent_{solvent}",
|
||||
"liquid_reagent_bottle_1", "flask_1", "solvent_bottle"
|
||||
]
|
||||
|
||||
for pattern in search_patterns:
|
||||
if pattern in G.nodes():
|
||||
debug_print(f"🎉 找到溶剂源: {pattern}")
|
||||
return pattern
|
||||
|
||||
debug_print(f"⚠️ 使用默认溶剂源: flask_{solvent}")
|
||||
return f"flask_{solvent}"
|
||||
|
||||
def find_filtrate_vessel(G: nx.DiGraph, filtrate_vessel: str = "") -> str:
|
||||
"""查找滤液容器（精简版）"""
|
||||
debug_print(f"🔍 查找滤液容器: {filtrate_vessel}")
|
||||
|
||||
# 如果指定了且存在，直接使用
|
||||
if filtrate_vessel and filtrate_vessel in G.nodes():
|
||||
debug_print(f"✅ 使用指定容器: {filtrate_vessel}")
|
||||
return filtrate_vessel
|
||||
|
||||
# 简化搜索列表
|
||||
default_vessels = ["waste_workup", "filtrate_vessel", "flask_1", "collection_bottle_1"]
|
||||
|
||||
for vessel in default_vessels:
|
||||
if vessel in G.nodes():
|
||||
debug_print(f"🎉 找到滤液容器: {vessel}")
|
||||
return vessel
|
||||
|
||||
debug_print(f"⚠️ 使用默认滤液容器: waste_workup")
|
||||
return "waste_workup"
|
||||
|
||||
def generate_wash_solid_protocol(
|
||||
G: nx.DiGraph,
|
||||
vessel: str,
|
||||
solvent: str,
|
||||
volume: float,
|
||||
volume: Union[float, str] = "50",
|
||||
filtrate_vessel: str = "",
|
||||
temp: float = 25.0,
|
||||
stir: bool = False,
|
||||
stir_speed: float = 0.0,
|
||||
time: float = 0.0,
|
||||
repeats: int = 1
|
||||
time: Union[str, float] = "0",
|
||||
repeats: int = 1,
|
||||
volume_spec: str = "",
|
||||
repeats_spec: str = "",
|
||||
mass: str = "",
|
||||
event: str = "",
|
||||
**kwargs
|
||||
) -> List[Dict[str, Any]]:
|
||||
"""
|
||||
生成固体清洗的协议序列
|
||||
|
||||
Args:
|
||||
G: 有向图，节点为设备和容器
|
||||
vessel: 装有固体物质的容器名称
|
||||
solvent: 用于清洗固体的溶剂名称
|
||||
volume: 清洗溶剂的体积
|
||||
filtrate_vessel: 滤液要收集到的容器名称，可选参数
|
||||
temp: 清洗时的温度，可选参数
|
||||
stir: 是否在清洗过程中搅拌，默认为 False
|
||||
stir_speed: 搅拌速度，可选参数
|
||||
time: 清洗的时间，可选参数
|
||||
repeats: 清洗操作的重复次数，默认为 1
|
||||
|
||||
Returns:
|
||||
List[Dict[str, Any]]: 固体清洗操作的动作序列
|
||||
|
||||
Raises:
|
||||
ValueError: 当找不到必要的设备时抛出异常
|
||||
|
||||
Examples:
|
||||
wash_solid_protocol = generate_wash_solid_protocol(
|
||||
G, "reactor", "ethanol", 100.0, "waste_flask", 60.0, True, 300.0, 600.0, 3
|
||||
)
|
||||
生成固体清洗协议（精简版）
|
||||
"""
|
||||
|
||||
debug_print("🧼" * 20)
|
||||
debug_print("🚀 开始生成固体清洗协议 ✨")
|
||||
debug_print(f"📝 输入参数:")
|
||||
debug_print(f" 🥽 vessel: {vessel}")
|
||||
debug_print(f" 🧪 solvent: {solvent}")
|
||||
debug_print(f" 💧 volume: {volume}")
|
||||
debug_print(f" ⏰ time: {time}")
|
||||
debug_print(f" 🔄 repeats: {repeats}")
|
||||
debug_print("🧼" * 20)
|
||||
|
||||
# 📋 快速验证
|
||||
if not vessel or vessel not in G.nodes():
|
||||
debug_print("❌ 容器验证失败! 😱")
|
||||
raise ValueError("vessel 参数无效")
|
||||
|
||||
if not solvent:
|
||||
debug_print("❌ 溶剂不能为空! 😱")
|
||||
raise ValueError("solvent 参数不能为空")
|
||||
|
||||
debug_print("✅ 基础验证通过 🎯")
|
||||
|
||||
# 🔄 参数解析
|
||||
debug_print("📍 步骤1: 参数解析... ⚡")
|
||||
final_volume = parse_volume_input(volume, volume_spec, mass)
|
||||
final_time = parse_time_input(time)
|
||||
|
||||
# 重复次数处理（简化）
|
||||
if repeats_spec:
|
||||
spec_map = {'few': 2, 'several': 3, 'many': 4, 'thorough': 5}
|
||||
final_repeats = next((v for k, v in spec_map.items() if k in repeats_spec.lower()), repeats)
|
||||
else:
|
||||
final_repeats = max(1, min(repeats, 5)) # 限制1-5次
|
||||
|
||||
# 🕐 模拟时间优化
|
||||
debug_print(" ⏱️ 模拟时间优化...")
|
||||
original_time = final_time
|
||||
if final_time > 60.0:
|
||||
final_time = 60.0 # 限制最长60秒
|
||||
debug_print(f" 🎮 时间优化: {original_time}s → {final_time}s ⚡")
|
||||
|
||||
# 参数修正
|
||||
temp = max(25.0, min(temp, 80.0)) # 温度范围25-80°C
|
||||
stir_speed = max(0.0, min(stir_speed, 300.0)) if stir else 0.0 # 速度范围0-300
|
||||
|
||||
debug_print(f"🎯 最终参数: 体积={final_volume}mL, 时间={final_time}s, 重复={final_repeats}次")
|
||||
|
||||
# 🔍 查找设备
|
||||
debug_print("📍 步骤2: 查找设备... 🔍")
|
||||
try:
|
||||
solvent_source = find_solvent_source(G, solvent)
|
||||
actual_filtrate_vessel = find_filtrate_vessel(G, filtrate_vessel)
|
||||
debug_print(f"🎉 设备配置完成 ✨")
|
||||
except Exception as e:
|
||||
debug_print(f"❌ 设备查找失败: {str(e)} 😭")
|
||||
raise ValueError(f"设备查找失败: {str(e)}")
|
||||
|
||||
# 🚀 生成动作序列
|
||||
debug_print("📍 步骤3: 生成清洗动作... 🧼")
|
||||
action_sequence = []
|
||||
|
||||
# 验证容器是否存在
|
||||
if vessel not in G.nodes():
|
||||
raise ValueError(f"固体容器 {vessel} 不存在于图中")
|
||||
|
||||
if filtrate_vessel and filtrate_vessel not in G.nodes():
|
||||
raise ValueError(f"滤液容器 {filtrate_vessel} 不存在于图中")
|
||||
|
||||
# 查找转移泵设备（用于添加溶剂和转移滤液）
|
||||
pump_nodes = [node for node in G.nodes()
|
||||
if G.nodes[node].get('class') == 'virtual_transfer_pump']
|
||||
|
||||
if not pump_nodes:
|
||||
raise ValueError("没有找到可用的转移泵设备")
|
||||
|
||||
pump_id = pump_nodes[0]
|
||||
|
||||
# 查找加热设备（如果需要加热）
|
||||
heatchill_nodes = [node for node in G.nodes()
|
||||
if G.nodes[node].get('class') == 'virtual_heatchill']
|
||||
|
||||
heatchill_id = heatchill_nodes[0] if heatchill_nodes else None
|
||||
|
||||
# 查找搅拌设备（如果需要搅拌）
|
||||
stirrer_nodes = [node for node in G.nodes()
|
||||
if G.nodes[node].get('class') == 'virtual_stirrer']
|
||||
|
||||
stirrer_id = stirrer_nodes[0] if stirrer_nodes else None
|
||||
|
||||
# 查找过滤设备（用于分离固体和滤液）
|
||||
filter_nodes = [node for node in G.nodes()
|
||||
if G.nodes[node].get('class') == 'virtual_filter']
|
||||
|
||||
filter_id = filter_nodes[0] if filter_nodes else None
|
||||
|
||||
# 查找溶剂容器
|
||||
solvent_vessel = f"flask_{solvent}"
|
||||
if solvent_vessel not in G.nodes():
|
||||
# 如果没有找到特定溶剂容器，查找可用的源容器
|
||||
available_vessels = [node for node in G.nodes()
|
||||
if node.startswith('flask_') and
|
||||
G.nodes[node].get('type') == 'container']
|
||||
if available_vessels:
|
||||
solvent_vessel = available_vessels[0]
|
||||
else:
|
||||
raise ValueError(f"没有找到溶剂容器 {solvent}")
|
||||
|
||||
# 如果没有指定滤液容器，使用废液容器
|
||||
if not filtrate_vessel:
|
||||
waste_vessels = [node for node in G.nodes()
|
||||
if 'waste' in node.lower() and
|
||||
G.nodes[node].get('type') == 'container']
|
||||
filtrate_vessel = waste_vessels[0] if waste_vessels else "waste_flask"
|
||||
|
||||
# 重复清洗操作
|
||||
for repeat in range(repeats):
|
||||
repeat_num = repeat + 1
|
||||
for cycle in range(final_repeats):
|
||||
debug_print(f" 🔄 第{cycle+1}/{final_repeats}次清洗...")
|
||||
|
||||
# 步骤1：如果需要加热，先设置温度
|
||||
if temp > 25.0 and heatchill_id:
|
||||
action_sequence.append({
|
||||
"device_id": heatchill_id,
|
||||
"action_name": "heat_chill_start",
|
||||
# 1. 转移溶剂
|
||||
try:
|
||||
from .pump_protocol import generate_pump_protocol_with_rinsing
|
||||
|
||||
transfer_actions = generate_pump_protocol_with_rinsing(
|
||||
G=G,
|
||||
from_vessel=solvent_source,
|
||||
to_vessel=vessel,
|
||||
volume=final_volume,
|
||||
amount="",
|
||||
time=0.0,
|
||||
viscous=False,
|
||||
rinsing_solvent="",
|
||||
rinsing_volume=0.0,
|
||||
rinsing_repeats=0,
|
||||
solid=False,
|
||||
flowrate=2.5,
|
||||
transfer_flowrate=0.5
|
||||
)
|
||||
|
||||
if transfer_actions:
|
||||
action_sequence.extend(transfer_actions)
|
||||
debug_print(f" ✅ 转移动作: {len(transfer_actions)}个 🚚")
|
||||
|
||||
except Exception as e:
|
||||
debug_print(f" ❌ 转移失败: {str(e)} 😞")
|
||||
|
||||
# 2. 搅拌（如果需要）
|
||||
if stir and final_time > 0:
|
||||
stir_action = {
|
||||
"device_id": "stirrer_1",
|
||||
"action_name": "stir",
|
||||
"action_kwargs": {
|
||||
"vessel": vessel,
|
||||
"temp": temp,
|
||||
"purpose": f"固体清洗 - 第 {repeat_num} 次"
|
||||
"time": str(time),
|
||||
"stir_time": final_time,
|
||||
"stir_speed": stir_speed,
|
||||
"settling_time": 10.0 # 🕐 缩短沉降时间
|
||||
}
|
||||
})
|
||||
|
||||
# 步骤2：添加清洗溶剂到固体容器
|
||||
action_sequence.append({
|
||||
"device_id": pump_id,
|
||||
"action_name": "transfer",
|
||||
"action_kwargs": {
|
||||
"from_vessel": solvent_vessel,
|
||||
"to_vessel": vessel,
|
||||
"volume": volume,
|
||||
"amount": f"清洗溶剂 {solvent} - 第 {repeat_num} 次",
|
||||
"time": 0.0,
|
||||
"viscous": False,
|
||||
"rinsing_solvent": "",
|
||||
"rinsing_volume": 0.0,
|
||||
"rinsing_repeats": 0,
|
||||
"solid": False
|
||||
}
|
||||
action_sequence.append(stir_action)
|
||||
debug_print(f" ✅ 搅拌动作: {final_time}s, {stir_speed}RPM 🌪️")
|
||||
|
||||
# 3. 过滤
|
||||
filter_action = {
|
||||
"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