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742 lines
26 KiB
Python
742 lines
26 KiB
Python
import networkx as nx
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import re
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import logging
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from typing import List, Dict, Any, Union
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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"[DISSOLVE] {message}", flush=True)
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logger.info(f"[DISSOLVE] {message}")
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def parse_volume_input(volume_input: Union[str, float]) -> float:
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"""
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解析体积输入，支持带单位的字符串
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Args:
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volume_input: 体积输入（如 "10 mL", "?", 10.0）
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Returns:
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float: 体积（毫升）
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"""
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if isinstance(volume_input, (int, float)):
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return float(volume_input)
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if not volume_input or not str(volume_input).strip():
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return 0.0
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volume_str = str(volume_input).lower().strip()
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debug_print(f"解析体积输入: '{volume_str}'")
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# 处理未知体积
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if volume_str in ['?', 'unknown', 'tbd', 'to be determined']:
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default_volume = 50.0 # 默认50mL
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debug_print(f"检测到未知体积，使用默认值: {default_volume}mL")
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return default_volume
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# 移除空格并提取数字和单位
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volume_clean = re.sub(r'\s+', '', volume_str)
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# 匹配数字和单位的正则表达式
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match = re.match(r'([0-9]*\.?[0-9]+)\s*(ml|l|μl|ul|microliter|milliliter|liter)?', volume_clean)
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if not match:
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debug_print(f"⚠️ 无法解析体积: '{volume_str}'，使用默认值50mL")
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return 50.0
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value = float(match.group(1))
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unit = match.group(2) or 'ml' # 默认单位为毫升
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# 转换为毫升
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if unit in ['l', 'liter']:
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volume = value * 1000.0 # L -> mL
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elif unit in ['μl', 'ul', 'microliter']:
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volume = value / 1000.0 # μL -> mL
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else: # ml, milliliter 或默认
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volume = value # 已经是mL
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debug_print(f"体积转换: {value}{unit} → {volume}mL")
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return volume
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def parse_mass_input(mass_input: Union[str, float]) -> float:
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"""
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解析质量输入，支持带单位的字符串
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Args:
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mass_input: 质量输入（如 "2.9 g", "?", 2.5）
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Returns:
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float: 质量（克）
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"""
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if isinstance(mass_input, (int, float)):
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return float(mass_input)
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if not mass_input or not str(mass_input).strip():
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return 0.0
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mass_str = str(mass_input).lower().strip()
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debug_print(f"解析质量输入: '{mass_str}'")
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# 处理未知质量
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if mass_str in ['?', 'unknown', 'tbd', 'to be determined']:
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default_mass = 1.0 # 默认1g
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debug_print(f"检测到未知质量，使用默认值: {default_mass}g")
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return default_mass
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# 移除空格并提取数字和单位
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mass_clean = re.sub(r'\s+', '', mass_str)
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# 匹配数字和单位的正则表达式
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match = re.match(r'([0-9]*\.?[0-9]+)\s*(g|mg|kg|gram|milligram|kilogram)?', mass_clean)
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if not match:
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debug_print(f"⚠️ 无法解析质量: '{mass_str}'，返回0.0g")
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return 0.0
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value = float(match.group(1))
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unit = match.group(2) or 'g' # 默认单位为克
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# 转换为克
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if unit in ['mg', 'milligram']:
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mass = value / 1000.0 # mg -> g
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elif unit in ['kg', 'kilogram']:
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mass = value * 1000.0 # kg -> g
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else: # g, gram 或默认
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mass = value # 已经是g
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debug_print(f"质量转换: {value}{unit} → {mass}g")
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return mass
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def parse_time_input(time_input: Union[str, float]) -> float:
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"""
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解析时间输入，支持带单位的字符串
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Args:
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time_input: 时间输入（如 "30 min", "1 h", "?", 60.0）
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Returns:
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float: 时间（秒）
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"""
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if isinstance(time_input, (int, float)):
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return float(time_input)
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if not time_input or not str(time_input).strip():
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return 0.0
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time_str = str(time_input).lower().strip()
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debug_print(f"解析时间输入: '{time_str}'")
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# 处理未知时间
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if time_str in ['?', 'unknown', 'tbd']:
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default_time = 600.0 # 默认10分钟
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debug_print(f"检测到未知时间，使用默认值: {default_time}s")
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return default_time
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# 移除空格并提取数字和单位
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time_clean = re.sub(r'\s+', '', time_str)
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# 匹配数字和单位的正则表达式
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match = re.match(r'([0-9]*\.?[0-9]+)\s*(s|sec|second|min|minute|h|hr|hour|d|day)?', time_clean)
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if not match:
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debug_print(f"⚠️ 无法解析时间: '{time_str}'，返回0s")
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return 0.0
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value = float(match.group(1))
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unit = match.group(2) or 's' # 默认单位为秒
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# 转换为秒
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if unit in ['min', 'minute']:
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time_sec = value * 60.0 # min -> s
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elif unit in ['h', 'hr', 'hour']:
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time_sec = value * 3600.0 # h -> s
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elif unit in ['d', 'day']:
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time_sec = value * 86400.0 # d -> s
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else: # s, sec, second 或默认
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time_sec = value # 已经是s
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debug_print(f"时间转换: {value}{unit} → {time_sec}s")
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return time_sec
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def parse_temperature_input(temp_input: Union[str, float]) -> float:
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"""
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解析温度输入，支持带单位的字符串
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Args:
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temp_input: 温度输入（如 "60 °C", "room temperature", "?", 25.0）
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Returns:
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float: 温度（摄氏度）
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"""
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if isinstance(temp_input, (int, float)):
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return float(temp_input)
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if not temp_input or not str(temp_input).strip():
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return 25.0 # 默认室温
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temp_str = str(temp_input).lower().strip()
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debug_print(f"解析温度输入: '{temp_str}'")
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# 处理特殊温度描述
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temp_aliases = {
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'room temperature': 25.0,
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'rt': 25.0,
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'ambient': 25.0,
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'cold': 4.0,
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'ice': 0.0,
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'reflux': 80.0, # 默认回流温度
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'?': 25.0,
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'unknown': 25.0
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}
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if temp_str in temp_aliases:
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result = temp_aliases[temp_str]
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debug_print(f"温度别名解析: '{temp_str}' → {result}°C")
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return result
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# 移除空格并提取数字和单位
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temp_clean = re.sub(r'\s+', '', temp_str)
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# 匹配数字和单位的正则表达式
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match = re.match(r'([0-9]*\.?[0-9]+)\s*(°c|c|celsius|°f|f|fahrenheit|k|kelvin)?', temp_clean)
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if not match:
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debug_print(f"⚠️ 无法解析温度: '{temp_str}'，使用默认值25°C")
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return 25.0
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value = float(match.group(1))
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unit = match.group(2) or 'c' # 默认单位为摄氏度
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# 转换为摄氏度
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if unit in ['°f', 'f', 'fahrenheit']:
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temp_c = (value - 32) * 5/9 # F -> C
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elif unit in ['k', 'kelvin']:
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temp_c = value - 273.15 # K -> C
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else: # °c, c, celsius 或默认
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temp_c = value # 已经是C
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debug_print(f"温度转换: {value}{unit} → {temp_c}°C")
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return temp_c
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def find_solvent_vessel(G: nx.DiGraph, solvent: str) -> str:
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"""增强版溶剂容器查找"""
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debug_print(f"查找溶剂 '{solvent}' 的容器...")
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# 🔧 方法1：直接搜索 data.reagent_name 和 config.reagent
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for node in G.nodes():
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node_data = G.nodes[node].get('data', {})
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node_type = G.nodes[node].get('type', '')
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config_data = G.nodes[node].get('config', {})
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# 只搜索容器类型的节点
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if node_type == 'container':
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reagent_name = node_data.get('reagent_name', '').lower()
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config_reagent = config_data.get('reagent', '').lower()
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# 精确匹配
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if reagent_name == solvent.lower() or config_reagent == solvent.lower():
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debug_print(f"✅ 通过reagent字段找到容器: {node}")
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return node
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# 模糊匹配
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if (solvent.lower() in reagent_name and reagent_name) or \
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(solvent.lower() in config_reagent and config_reagent):
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debug_print(f"✅ 通过reagent字段模糊匹配到容器: {node}")
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return node
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# 🔧 方法2：常见的容器命名规则
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solvent_clean = solvent.lower().replace(' ', '_').replace('-', '_')
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possible_names = [
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f"flask_{solvent_clean}",
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f"bottle_{solvent_clean}",
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f"vessel_{solvent_clean}",
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f"{solvent_clean}_flask",
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f"{solvent_clean}_bottle",
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f"solvent_{solvent_clean}",
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f"reagent_{solvent_clean}",
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f"reagent_bottle_{solvent_clean}"
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]
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for name in possible_names:
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if name in G.nodes():
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node_type = G.nodes[name].get('type', '')
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if node_type == 'container':
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debug_print(f"✅ 通过命名规则找到容器: {name}")
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return name
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# 🔧 方法3：使用第一个试剂瓶作为备选
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for node_id in G.nodes():
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node_data = G.nodes[node_id]
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if (node_data.get('type') == 'container' and
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('reagent' in node_id.lower() or 'bottle' in node_id.lower() or 'flask' in node_id.lower())):
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debug_print(f"⚠️ 未找到专用容器，使用备选容器: {node_id}")
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return node_id
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raise ValueError(f"找不到溶剂 '{solvent}' 对应的容器")
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def find_connected_heatchill(G: nx.DiGraph, vessel: str) -> str:
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"""查找连接到指定容器的加热搅拌器"""
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heatchill_nodes = []
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for node in G.nodes():
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node_class = G.nodes[node].get('class', '').lower()
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if 'heatchill' in node_class:
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heatchill_nodes.append(node)
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# 查找连接到容器的加热器
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for heatchill in heatchill_nodes:
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if G.has_edge(heatchill, vessel) or G.has_edge(vessel, heatchill):
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debug_print(f"找到连接的加热器: {heatchill}")
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return heatchill
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# 返回第一个加热器
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if heatchill_nodes:
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debug_print(f"使用第一个加热器: {heatchill_nodes[0]}")
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return heatchill_nodes[0]
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return ""
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def find_connected_stirrer(G: nx.DiGraph, vessel: str) -> str:
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"""查找连接到指定容器的搅拌器"""
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stirrer_nodes = []
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for node in G.nodes():
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node_class = G.nodes[node].get('class', '').lower()
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if 'stirrer' in node_class:
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stirrer_nodes.append(node)
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# 查找连接到容器的搅拌器
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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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# 返回第一个搅拌器
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if stirrer_nodes:
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debug_print(f"使用第一个搅拌器: {stirrer_nodes[0]}")
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return stirrer_nodes[0]
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return ""
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def find_solid_dispenser(G: nx.DiGraph) -> str:
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"""查找固体加样器"""
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for node in G.nodes():
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node_class = G.nodes[node].get('class', '').lower()
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if 'solid_dispenser' in node_class or 'dispenser' in node_class:
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debug_print(f"找到固体加样器: {node}")
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return node
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debug_print("⚠️ 未找到固体加样器")
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return ""
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def generate_dissolve_protocol(
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G: nx.DiGraph,
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vessel: str,
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# 🔧 修复：按照checklist.md的DissolveProtocol参数
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solvent: str = "",
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volume: Union[str, float] = 0.0,
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amount: str = "",
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temp: Union[str, float] = 25.0,
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time: Union[str, float] = 0.0,
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stir_speed: float = 300.0,
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# 🔧 关键修复：添加缺失的参数，防止"unexpected keyword argument"错误
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mass: Union[str, float] = 0.0, # 这个参数在action文件中存在，必须包含
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mol: str = "", # 这个参数在action文件中存在，必须包含
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reagent: str = "", # 这个参数在action文件中存在，必须包含
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event: str = "", # 这个参数在action文件中存在，必须包含
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**kwargs # 🔧 关键：接受所有其他参数，防止unexpected keyword错误
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) -> List[Dict[str, Any]]:
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"""
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生成溶解操作的协议序列 - 修复版
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🔧 修复要点：
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1. 添加action文件中的所有参数（mass, mol, reagent, event）
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2. 使用 **kwargs 接受所有额外参数，防止 unexpected keyword argument 错误
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3. 支持固体溶解和液体溶解两种模式
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支持两种溶解模式：
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1. 液体溶解：指定 solvent + volume，使用pump protocol转移溶剂
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2. 固体溶解：指定 mass/mol + reagent，使用固体加样器添加固体试剂
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支持所有XDL参数和单位：
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- volume: "10 mL", "?" 或数值
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- mass: "2.9 g", "?" 或数值
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- temp: "60 °C", "room temperature", "?" 或数值
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- time: "30 min", "1 h", "?" 或数值
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- mol: "0.12 mol", "16.2 mmol"
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"""
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debug_print("=" * 60)
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debug_print("开始生成溶解协议 - 修复版")
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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" - solvent: '{solvent}'")
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debug_print(f" - volume: {volume} (类型: {type(volume)})")
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debug_print(f" - mass: {mass} (类型: {type(mass)})")
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debug_print(f" - temp: {temp} (类型: {type(temp)})")
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debug_print(f" - time: {time} (类型: {type(time)})")
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debug_print(f" - reagent: '{reagent}'")
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debug_print(f" - mol: '{mol}'")
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debug_print(f" - event: '{event}'")
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debug_print(f" - kwargs: {kwargs}") # 显示额外参数
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debug_print("=" * 60)
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action_sequence = []
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# === 参数验证 ===
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debug_print("步骤1: 参数验证...")
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if not vessel:
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raise ValueError("vessel 参数不能为空")
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if vessel not in G.nodes():
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raise ValueError(f"容器 '{vessel}' 不存在于系统中")
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debug_print("✅ 基本参数验证通过")
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# === 🔧 关键修复：参数解析 ===
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debug_print("步骤2: 参数解析...")
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# 解析各种参数为数值
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final_volume = parse_volume_input(volume)
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final_mass = parse_mass_input(mass)
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final_temp = parse_temperature_input(temp)
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final_time = parse_time_input(time)
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debug_print(f"解析结果:")
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debug_print(f" - 体积: {final_volume}mL")
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debug_print(f" - 质量: {final_mass}g")
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debug_print(f" - 温度: {final_temp}°C")
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debug_print(f" - 时间: {final_time}s")
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debug_print(f" - 试剂: '{reagent}'")
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debug_print(f" - 摩尔: '{mol}'")
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debug_print(f" - 事件: '{event}'")
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# === 判断溶解类型 ===
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debug_print("步骤3: 判断溶解类型...")
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# 判断是固体溶解还是液体溶解
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is_solid_dissolve = (final_mass > 0 or (mol and mol.strip() != "") or (reagent and reagent.strip() != ""))
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is_liquid_dissolve = (final_volume > 0 and solvent and solvent.strip() != "")
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if not is_solid_dissolve and not is_liquid_dissolve:
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# 默认为液体溶解，50mL
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is_liquid_dissolve = True
|
||
final_volume = 50.0
|
||
if not solvent:
|
||
solvent = "water" # 默认溶剂
|
||
debug_print("⚠️ 未明确指定溶解参数，默认为50mL水溶解")
|
||
|
||
debug_print(f"溶解类型: {'固体溶解' if is_solid_dissolve else '液体溶解'}")
|
||
|
||
# === 查找设备 ===
|
||
debug_print("步骤4: 查找设备...")
|
||
|
||
# 查找加热搅拌器
|
||
heatchill_id = find_connected_heatchill(G, vessel)
|
||
stirrer_id = find_connected_stirrer(G, vessel)
|
||
|
||
# 优先使用加热搅拌器，否则使用独立搅拌器
|
||
stir_device_id = heatchill_id or stirrer_id
|
||
|
||
debug_print(f"设备映射:")
|
||
debug_print(f" - 加热器: '{heatchill_id}'")
|
||
debug_print(f" - 搅拌器: '{stirrer_id}'")
|
||
debug_print(f" - 使用设备: '{stir_device_id}'")
|
||
|
||
# === 执行溶解流程 ===
|
||
debug_print("步骤5: 执行溶解流程...")
|
||
|
||
try:
|
||
# 步骤5.1: 启动加热搅拌（如果需要）
|
||
if stir_device_id and (final_temp > 25.0 or final_time > 0 or stir_speed > 0):
|
||
debug_print(f"5.1: 启动加热搅拌，温度: {final_temp}°C")
|
||
|
||
if heatchill_id and (final_temp > 25.0 or final_time > 0):
|
||
# 使用加热搅拌器
|
||
heatchill_action = {
|
||
"device_id": heatchill_id,
|
||
"action_name": "heat_chill_start",
|
||
"action_kwargs": {
|
||
"vessel": vessel,
|
||
"temp": final_temp,
|
||
"purpose": f"溶解准备 - {event}" if event else "溶解准备"
|
||
}
|
||
}
|
||
action_sequence.append(heatchill_action)
|
||
|
||
# 等待温度稳定
|
||
if final_temp > 25.0:
|
||
wait_time = min(60, abs(final_temp - 25.0) * 1.5)
|
||
action_sequence.append({
|
||
"action_name": "wait",
|
||
"action_kwargs": {"time": wait_time}
|
||
})
|
||
|
||
elif stirrer_id:
|
||
# 使用独立搅拌器
|
||
stir_action = {
|
||
"device_id": stirrer_id,
|
||
"action_name": "start_stir",
|
||
"action_kwargs": {
|
||
"vessel": vessel,
|
||
"stir_speed": stir_speed,
|
||
"purpose": f"溶解搅拌 - {event}" if event else "溶解搅拌"
|
||
}
|
||
}
|
||
action_sequence.append(stir_action)
|
||
|
||
# 等待搅拌稳定
|
||
action_sequence.append({
|
||
"action_name": "wait",
|
||
"action_kwargs": {"time": 5}
|
||
})
|
||
|
||
if is_solid_dissolve:
|
||
# === 固体溶解路径 ===
|
||
debug_print(f"5.2: 使用固体溶解路径")
|
||
|
||
solid_dispenser = find_solid_dispenser(G)
|
||
if solid_dispenser:
|
||
# 固体加样
|
||
add_kwargs = {
|
||
"vessel": vessel,
|
||
"reagent": reagent or amount or "solid reagent",
|
||
"purpose": f"溶解固体试剂 - {event}" if event else "溶解固体试剂",
|
||
"event": event
|
||
}
|
||
|
||
if final_mass > 0:
|
||
add_kwargs["mass"] = str(final_mass)
|
||
if mol and mol.strip():
|
||
add_kwargs["mol"] = mol
|
||
|
||
action_sequence.append({
|
||
"device_id": solid_dispenser,
|
||
"action_name": "add_solid",
|
||
"action_kwargs": add_kwargs
|
||
})
|
||
|
||
debug_print(f"✅ 固体加样完成")
|
||
else:
|
||
debug_print("⚠️ 未找到固体加样器，跳过固体添加")
|
||
|
||
elif is_liquid_dissolve:
|
||
# === 液体溶解路径 ===
|
||
debug_print(f"5.3: 使用液体溶解路径")
|
||
|
||
# 查找溶剂容器
|
||
try:
|
||
solvent_vessel = find_solvent_vessel(G, solvent)
|
||
except ValueError as e:
|
||
debug_print(f"⚠️ {str(e)}，跳过溶剂添加")
|
||
solvent_vessel = None
|
||
|
||
if solvent_vessel:
|
||
# 计算流速 - 溶解时通常用较慢的速度，避免飞溅
|
||
flowrate = 1.0 # 较慢的注入速度
|
||
transfer_flowrate = 0.5 # 较慢的转移速度
|
||
|
||
# 调用pump protocol
|
||
pump_actions = generate_pump_protocol_with_rinsing(
|
||
G=G,
|
||
from_vessel=solvent_vessel,
|
||
to_vessel=vessel,
|
||
volume=final_volume,
|
||
amount=amount,
|
||
time=0.0, # 不在pump level控制时间
|
||
viscous=False,
|
||
rinsing_solvent="",
|
||
rinsing_volume=0.0,
|
||
rinsing_repeats=0,
|
||
solid=False,
|
||
flowrate=flowrate,
|
||
transfer_flowrate=transfer_flowrate,
|
||
rate_spec="",
|
||
event=event,
|
||
through="",
|
||
**kwargs
|
||
)
|
||
action_sequence.extend(pump_actions)
|
||
debug_print(f"✅ 溶剂转移完成，添加了 {len(pump_actions)} 个动作")
|
||
|
||
# 溶剂添加后等待
|
||
action_sequence.append({
|
||
"action_name": "wait",
|
||
"action_kwargs": {"time": 5}
|
||
})
|
||
|
||
# 步骤5.4: 等待溶解完成
|
||
if final_time > 0:
|
||
debug_print(f"5.4: 等待溶解完成 - {final_time}s")
|
||
|
||
if heatchill_id:
|
||
# 使用定时加热搅拌
|
||
dissolve_action = {
|
||
"device_id": heatchill_id,
|
||
"action_name": "heat_chill",
|
||
"action_kwargs": {
|
||
"vessel": vessel,
|
||
"temp": final_temp,
|
||
"time": final_time,
|
||
"stir": True,
|
||
"stir_speed": stir_speed,
|
||
"purpose": f"溶解等待 - {event}" if event else "溶解等待"
|
||
}
|
||
}
|
||
action_sequence.append(dissolve_action)
|
||
|
||
elif stirrer_id:
|
||
# 使用定时搅拌
|
||
stir_action = {
|
||
"device_id": stirrer_id,
|
||
"action_name": "stir",
|
||
"action_kwargs": {
|
||
"vessel": vessel,
|
||
"stir_time": final_time,
|
||
"stir_speed": stir_speed,
|
||
"settling_time": 0,
|
||
"purpose": f"溶解搅拌 - {event}" if event else "溶解搅拌"
|
||
}
|
||
}
|
||
action_sequence.append(stir_action)
|
||
|
||
else:
|
||
# 简单等待
|
||
action_sequence.append({
|
||
"action_name": "wait",
|
||
"action_kwargs": {"time": final_time}
|
||
})
|
||
|
||
# 步骤5.5: 停止加热搅拌（如果需要）
|
||
if heatchill_id and final_time == 0 and final_temp > 25.0:
|
||
debug_print(f"5.5: 停止加热器")
|
||
|
||
stop_action = {
|
||
"device_id": heatchill_id,
|
||
"action_name": "heat_chill_stop",
|
||
"action_kwargs": {
|
||
"vessel": vessel
|
||
}
|
||
}
|
||
action_sequence.append(stop_action)
|
||
|
||
except Exception as e:
|
||
debug_print(f"⚠️ 溶解流程执行失败: {str(e)}")
|
||
# 添加错误日志
|
||
action_sequence.append({
|
||
"device_id": "system",
|
||
"action_name": "log_message",
|
||
"action_kwargs": {
|
||
"message": f"溶解失败: {str(e)}"
|
||
}
|
||
})
|
||
|
||
# === 最终结果 ===
|
||
debug_print("=" * 60)
|
||
debug_print(f"✅ 溶解协议生成完成")
|
||
debug_print(f"📊 总动作数: {len(action_sequence)}")
|
||
debug_print(f"📋 处理总结:")
|
||
debug_print(f" - 容器: {vessel}")
|
||
debug_print(f" - 溶解类型: {'固体溶解' if is_solid_dissolve else '液体溶解'}")
|
||
if is_liquid_dissolve:
|
||
debug_print(f" - 溶剂: {solvent} ({final_volume}mL)")
|
||
if is_solid_dissolve:
|
||
debug_print(f" - 试剂: {reagent}")
|
||
debug_print(f" - 质量: {final_mass}g")
|
||
debug_print(f" - 摩尔: {mol}")
|
||
debug_print(f" - 温度: {final_temp}°C")
|
||
debug_print(f" - 时间: {final_time}s")
|
||
debug_print("=" * 60)
|
||
|
||
return action_sequence
|
||
|
||
# === 便捷函数 ===
|
||
|
||
def dissolve_solid_by_mass(G: nx.DiGraph, vessel: str, reagent: str, mass: Union[str, float],
|
||
temp: Union[str, float] = 25.0, time: Union[str, float] = "10 min") -> List[Dict[str, Any]]:
|
||
"""按质量溶解固体"""
|
||
return generate_dissolve_protocol(
|
||
G, vessel,
|
||
mass=mass,
|
||
reagent=reagent,
|
||
temp=temp,
|
||
time=time
|
||
)
|
||
|
||
def dissolve_solid_by_moles(G: nx.DiGraph, vessel: str, reagent: str, mol: str,
|
||
temp: Union[str, float] = 25.0, time: Union[str, float] = "10 min") -> List[Dict[str, Any]]:
|
||
"""按摩尔数溶解固体"""
|
||
return generate_dissolve_protocol(
|
||
G, vessel,
|
||
mol=mol,
|
||
reagent=reagent,
|
||
temp=temp,
|
||
time=time
|
||
)
|
||
|
||
def dissolve_with_solvent(G: nx.DiGraph, vessel: str, solvent: str, volume: Union[str, float],
|
||
temp: Union[str, float] = 25.0, time: Union[str, float] = "5 min") -> List[Dict[str, Any]]:
|
||
"""用溶剂溶解"""
|
||
return generate_dissolve_protocol(
|
||
G, vessel,
|
||
solvent=solvent,
|
||
volume=volume,
|
||
temp=temp,
|
||
time=time
|
||
)
|
||
|
||
def dissolve_at_room_temp(G: nx.DiGraph, vessel: str, solvent: str, volume: Union[str, float]) -> List[Dict[str, Any]]:
|
||
"""室温溶解"""
|
||
return generate_dissolve_protocol(
|
||
G, vessel,
|
||
solvent=solvent,
|
||
volume=volume,
|
||
temp="room temperature",
|
||
time="5 min"
|
||
)
|
||
|
||
def dissolve_with_heating(G: nx.DiGraph, vessel: str, solvent: str, volume: Union[str, float],
|
||
temp: Union[str, float] = "60 °C", time: Union[str, float] = "15 min") -> List[Dict[str, Any]]:
|
||
"""加热溶解"""
|
||
return generate_dissolve_protocol(
|
||
G, vessel,
|
||
solvent=solvent,
|
||
volume=volume,
|
||
temp=temp,
|
||
time=time
|
||
)
|
||
|
||
# 测试函数
|
||
def test_dissolve_protocol():
|
||
"""测试溶解协议的各种参数解析"""
|
||
print("=== DISSOLVE PROTOCOL 修复版测试 ===")
|
||
|
||
# 测试体积解析
|
||
volumes = ["10 mL", "?", 10.0, "1 L", "500 μL"]
|
||
for vol in volumes:
|
||
result = parse_volume_input(vol)
|
||
print(f"体积解析: {vol} → {result}mL")
|
||
|
||
# 测试质量解析
|
||
masses = ["2.9 g", "?", 2.5, "500 mg"]
|
||
for mass in masses:
|
||
result = parse_mass_input(mass)
|
||
print(f"质量解析: {mass} → {result}g")
|
||
|
||
# 测试温度解析
|
||
temps = ["60 °C", "room temperature", "?", 25.0, "reflux"]
|
||
for temp in temps:
|
||
result = parse_temperature_input(temp)
|
||
print(f"温度解析: {temp} → {result}°C")
|
||
|
||
# 测试时间解析
|
||
times = ["30 min", "1 h", "?", 60.0]
|
||
for time in times:
|
||
result = parse_time_input(time)
|
||
print(f"时间解析: {time} → {result}s")
|
||
|
||
print("✅ 测试完成")
|
||
|
||
if __name__ == "__main__":
|
||
test_dissolve_protocol() |