mirror of
https://github.com/dptech-corp/Uni-Lab-OS.git
synced 2026-02-05 05:45:10 +00:00
acf7b6d3f7
* 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>
647 lines
24 KiB
Python
647 lines
24 KiB
Python
from typing import List, Dict, Any, Union
|
||
import networkx as nx
|
||
import logging
|
||
import re
|
||
from .pump_protocol import generate_pump_protocol_with_rinsing
|
||
|
||
logger = logging.getLogger(__name__)
|
||
|
||
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
|
||
|
||
pct_str = pct_str.strip().lower()
|
||
debug_print(f"解析百分比: '{pct_str}'")
|
||
|
||
# 移除百分号和空格
|
||
pct_clean = re.sub(r'[%\s]', '', pct_str)
|
||
|
||
# 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 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"""
|
||
debug_print("查找柱层析设备...")
|
||
|
||
# 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"""
|
||
debug_print(f"查找柱容器: '{column}'")
|
||
|
||
# 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"vessel_{column}",
|
||
f"{column}_vessel",
|
||
"column_vessel",
|
||
"chromatography_column",
|
||
"silica_column",
|
||
"preparative_column",
|
||
"column"
|
||
]
|
||
|
||
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"✅ 找到柱容器: {vessel_name}")
|
||
return vessel_name
|
||
|
||
debug_print(f"⚠️ 未找到柱容器，将直接在源容器中进行分离")
|
||
return ""
|
||
|
||
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 ""
|
||
|
||
solvent = solvent.strip().replace(' ', '_').lower()
|
||
debug_print(f"查找溶剂容器: '{solvent}'")
|
||
|
||
# 🔧 方法1：直接搜索 data.reagent_name
|
||
for node in G.nodes():
|
||
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
|
||
|
||
# 🔧 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}"
|
||
]
|
||
|
||
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,
|
||
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 - 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（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 = []
|
||
|
||
# === 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")
|
||
|
||
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")
|
||
|
||
debug_print("✅ 基本参数验证通过")
|
||
|
||
# === 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:
|
||
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...")
|
||
|
||
source_volume = get_vessel_liquid_volume(G, from_vessel)
|
||
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")
|
||
|
||
# === 计算溶剂体积 ===
|
||
debug_print("步骤5: 计算溶剂体积...")
|
||
|
||
# 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)}")
|
||
|
||
# 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)
|
||
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": 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
|
||
|
||
# 测试函数
|
||
def test_run_column_protocol():
|
||
"""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()
|
||
|