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644 lines
22 KiB
Python
644 lines
22 KiB
Python
from pydantic import BaseModel, Field
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import pint
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class Point3D(BaseModel):
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x: float = Field(..., title="X coordinate")
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y: float = Field(..., title="Y coordinate")
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z: float = Field(..., title="Z coordinate")
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# Start Protocols
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class PumpTransferProtocol(BaseModel):
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# === 核心参数（保持必需） ===
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from_vessel: str
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to_vessel: str
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# === 所有其他参数都改为可选，添加默认值 ===
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volume: float = 0.0 # 🔧 改为-1，表示转移全部体积
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amount: str = ""
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time: float = 0.0
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viscous: bool = False
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rinsing_solvent: str = ""
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rinsing_volume: float = 0.0
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rinsing_repeats: int = 0
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solid: bool = False
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flowrate: float = 2.5
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transfer_flowrate: float = 0.5
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# === 新版XDL兼容参数（可选） ===
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rate_spec: str = ""
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event: str = ""
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through: str = ""
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def model_post_init(self, __context):
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"""后处理：智能参数处理和兼容性调整"""
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# 如果指定了 amount 但volume是默认值，尝试解析 amount
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if self.amount and self.volume == 0.0:
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parsed_volume = self._parse_amount_to_volume(self.amount)
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if parsed_volume > 0:
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self.volume = parsed_volume
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# 如果指定了 time 但没有明确设置流速，根据时间计算流速
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if self.time > 0 and self.volume > 0:
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if self.flowrate == 2.5 and self.transfer_flowrate == 0.5:
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calculated_flowrate = self.volume / self.time
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self.flowrate = min(calculated_flowrate, 10.0)
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self.transfer_flowrate = min(calculated_flowrate, 5.0)
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# 🔧 核心修复：如果flowrate为0（ROS2传入），使用默认值
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if self.flowrate <= 0:
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self.flowrate = 2.5
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if self.transfer_flowrate <= 0:
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self.transfer_flowrate = 0.5
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# 根据 rate_spec 调整流速
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if self.rate_spec == "dropwise":
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self.flowrate = min(self.flowrate, 0.1)
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self.transfer_flowrate = min(self.transfer_flowrate, 0.1)
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elif self.rate_spec == "slowly":
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self.flowrate = min(self.flowrate, 0.5)
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self.transfer_flowrate = min(self.transfer_flowrate, 0.3)
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elif self.rate_spec == "quickly":
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self.flowrate = max(self.flowrate, 5.0)
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self.transfer_flowrate = max(self.transfer_flowrate, 2.0)
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def _parse_amount_to_volume(self, amount: str) -> float:
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"""解析 amount 字符串为体积"""
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if not amount:
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return 0.0
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amount = amount.lower().strip()
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# 处理特殊关键词
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if amount == "all":
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return 0.0 # 🔧 "all"也表示转移全部
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# 提取数字
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import re
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numbers = re.findall(r'[\d.]+', amount)
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if numbers:
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volume = float(numbers[0])
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# 单位转换
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if 'ml' in amount or 'milliliter' in amount:
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return volume
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elif 'l' in amount and 'ml' not in amount:
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return volume * 1000
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elif 'μl' in amount or 'microliter' in amount:
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return volume / 1000
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else:
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return volume
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return 0.0
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class CleanProtocol(BaseModel):
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vessel: str
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solvent: str
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volume: float
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temp: float
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repeats: int = 1
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class SeparateProtocol(BaseModel):
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purpose: str
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product_phase: str
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from_vessel: str
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separation_vessel: str
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to_vessel: str
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waste_phase_to_vessel: str
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solvent: str
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solvent_volume: float
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through: str
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repeats: int
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stir_time: float
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stir_speed: float
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settling_time: float
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class EvaporateProtocol(BaseModel):
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# === 核心参数（必需） ===
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vessel: str = Field(..., description="蒸发容器名称")
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# === 所有其他参数都改为可选，添加默认值 ===
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pressure: float = Field(0.1, description="真空度 (bar)，默认0.1 bar")
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temp: float = Field(60.0, description="加热温度 (°C)，默认60°C")
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time: float = Field(180.0, description="蒸发时间 (秒)，默认1800s (30分钟)")
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stir_speed: float = Field(100.0, description="旋转速度 (RPM)，默认100 RPM")
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# === 新版XDL兼容参数（可选） ===
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solvent: str = Field("", description="溶剂名称（用于识别蒸发的溶剂类型）")
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def model_post_init(self, __context):
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"""后处理：智能参数处理和兼容性调整"""
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# 参数范围验证和修正
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if self.pressure <= 0 or self.pressure > 1.0:
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logger.warning(f"真空度 {self.pressure} bar 超出范围，修正为 0.1 bar")
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self.pressure = 0.1
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if self.temp < 10.0 or self.temp > 200.0:
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logger.warning(f"温度 {self.temp}°C 超出范围，修正为 60°C")
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self.temp = 60.0
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if self.time <= 0:
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logger.warning(f"时间 {self.time}s 无效，修正为 1800s")
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self.time = 1800.0
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if self.stir_speed < 10.0 or self.stir_speed > 300.0:
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logger.warning(f"旋转速度 {self.stir_speed} RPM 超出范围，修正为 100 RPM")
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self.stir_speed = 100.0
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# 根据溶剂类型调整参数
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if self.solvent:
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self._adjust_parameters_by_solvent()
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def _adjust_parameters_by_solvent(self):
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"""根据溶剂类型调整蒸发参数"""
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solvent_lower = self.solvent.lower()
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# 水系溶剂：较高温度，较低真空度
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if any(s in solvent_lower for s in ['water', 'aqueous', 'h2o']):
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if self.temp == 60.0: # 如果是默认值，则调整
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self.temp = 80.0
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if self.pressure == 0.1:
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self.pressure = 0.2
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# 有机溶剂：根据沸点调整
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elif any(s in solvent_lower for s in ['ethanol', 'methanol', 'acetone']):
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if self.temp == 60.0:
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self.temp = 50.0
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if self.pressure == 0.1:
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self.pressure = 0.05
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# 高沸点溶剂：更高温度
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elif any(s in solvent_lower for s in ['dmso', 'dmi', 'toluene']):
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if self.temp == 60.0:
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self.temp = 100.0
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if self.pressure == 0.1:
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self.pressure = 0.01
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class EvacuateAndRefillProtocol(BaseModel):
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# === 必需参数 ===
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vessel: str = Field(..., description="目标容器名称")
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gas: str = Field(..., description="气体名称")
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# 🔧 删除 repeats 参数，直接在代码中硬编码为 3 次
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def model_post_init(self, __context):
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"""后处理：参数验证和兼容性调整"""
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# 验证气体名称
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if not self.gas.strip():
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logger.warning("气体名称为空，使用默认值 'nitrogen'")
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self.gas = "nitrogen"
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# 标准化气体名称
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gas_aliases = {
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'n2': 'nitrogen',
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'ar': 'argon',
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'air': 'air',
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'o2': 'oxygen',
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'co2': 'carbon_dioxide',
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'h2': 'hydrogen'
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}
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gas_lower = self.gas.lower().strip()
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if gas_lower in gas_aliases:
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self.gas = gas_aliases[gas_lower]
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class AGVTransferProtocol(BaseModel):
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from_repo: dict
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to_repo: dict
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from_repo_position: str
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to_repo_position: str
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#=============新添加的新的协议================
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class AddProtocol(BaseModel):
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vessel: str
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reagent: str
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volume: float
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mass: float
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amount: str
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time: float
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stir: bool
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stir_speed: float
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viscous: bool
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purpose: str
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class CentrifugeProtocol(BaseModel):
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vessel: str
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speed: float
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time: float
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temp: float
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class FilterProtocol(BaseModel):
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# === 必需参数 ===
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vessel: str = Field(..., description="过滤容器名称")
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# === 可选参数 ===
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filtrate_vessel: str = Field("", description="滤液容器名称（可选，自动查找）")
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def model_post_init(self, __context):
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"""后处理：参数验证"""
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# 验证容器名称
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if not self.vessel.strip():
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raise ValueError("vessel 参数不能为空")
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class HeatChillProtocol(BaseModel):
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# === 必需参数 ===
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vessel: str = Field(..., description="加热容器名称")
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# === 可选参数 - 温度相关 ===
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temp: float = Field(25.0, description="目标温度 (°C)")
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temp_spec: str = Field("", description="温度规格（如 'room temperature', 'reflux'）")
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# === 可选参数 - 时间相关 ===
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time: float = Field(300.0, description="加热时间 (秒)")
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time_spec: str = Field("", description="时间规格（如 'overnight', '2 h'）")
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# === 可选参数 - 其他XDL参数 ===
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pressure: str = Field("", description="压力规格（如 '1 mbar'），不做特殊处理")
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reflux_solvent: str = Field("", description="回流溶剂名称，不做特殊处理")
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# === 可选参数 - 搅拌相关 ===
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stir: bool = Field(False, description="是否搅拌")
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stir_speed: float = Field(300.0, description="搅拌速度 (RPM)")
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purpose: str = Field("", description="操作目的")
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def model_post_init(self, __context):
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"""后处理：参数验证和解析"""
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# 验证必需参数
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if not self.vessel.strip():
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raise ValueError("vessel 参数不能为空")
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# 温度解析：优先使用 temp_spec，然后是 temp
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if self.temp_spec:
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self.temp = self._parse_temp_spec(self.temp_spec)
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# 时间解析：优先使用 time_spec，然后是 time
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if self.time_spec:
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self.time = self._parse_time_spec(self.time_spec)
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# 参数范围验证
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if self.temp < -50.0 or self.temp > 300.0:
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logger.warning(f"温度 {self.temp}°C 超出范围，修正为 25°C")
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self.temp = 25.0
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if self.time < 0:
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logger.warning(f"时间 {self.time}s 无效，修正为 300s")
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self.time = 300.0
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if self.stir_speed < 0 or self.stir_speed > 1500.0:
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logger.warning(f"搅拌速度 {self.stir_speed} RPM 超出范围，修正为 300 RPM")
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self.stir_speed = 300.0
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def _parse_temp_spec(self, temp_spec: str) -> float:
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"""解析温度规格为具体温度"""
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temp_spec = temp_spec.strip().lower()
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# 特殊温度规格
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special_temps = {
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"room temperature": 25.0, # 室温
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"reflux": 78.0, # 默认回流温度（乙醇沸点）
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"ice bath": 0.0, # 冰浴
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"boiling": 100.0, # 沸腾
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"hot": 60.0, # 热
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"warm": 40.0, # 温热
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"cold": 10.0, # 冷
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}
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if temp_spec in special_temps:
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return special_temps[temp_spec]
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# 解析带单位的温度（如 "256 °C"）
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import re
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temp_pattern = r'(\d+(?:\.\d+)?)\s*°?[cf]?'
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match = re.search(temp_pattern, temp_spec)
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if match:
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return float(match.group(1))
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return 25.0 # 默认室温
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def _parse_time_spec(self, time_spec: str) -> float:
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"""解析时间规格为秒数"""
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time_spec = time_spec.strip().lower()
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# 特殊时间规格
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special_times = {
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"overnight": 43200.0, # 12小时
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"several hours": 10800.0, # 3小时
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"few hours": 7200.0, # 2小时
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"long time": 3600.0, # 1小时
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"short time": 300.0, # 5分钟
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}
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if time_spec in special_times:
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return special_times[time_spec]
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# 解析带单位的时间（如 "2 h"）
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import re
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time_pattern = r'(\d+(?:\.\d+)?)\s*([a-zA-Z]+)'
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match = re.search(time_pattern, time_spec)
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if match:
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value = float(match.group(1))
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unit = match.group(2).lower()
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unit_multipliers = {
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's': 1.0,
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'sec': 1.0,
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'second': 1.0,
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'seconds': 1.0,
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'min': 60.0,
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'minute': 60.0,
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'minutes': 60.0,
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'h': 3600.0,
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'hr': 3600.0,
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'hour': 3600.0,
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'hours': 3600.0,
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}
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multiplier = unit_multipliers.get(unit, 3600.0) # 默认按小时计算
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return value * multiplier
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return 300.0 # 默认5分钟
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class HeatChillStartProtocol(BaseModel):
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# === 必需参数 ===
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vessel: str = Field(..., description="加热容器名称")
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# === 可选参数 - 温度相关 ===
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temp: float = Field(25.0, description="目标温度 (°C)")
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temp_spec: str = Field("", description="温度规格（如 'room temperature', 'reflux'）")
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# === 可选参数 - 其他XDL参数 ===
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pressure: str = Field("", description="压力规格（如 '1 mbar'），不做特殊处理")
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reflux_solvent: str = Field("", description="回流溶剂名称，不做特殊处理")
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# === 可选参数 - 搅拌相关 ===
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stir: bool = Field(False, description="是否搅拌")
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stir_speed: float = Field(300.0, description="搅拌速度 (RPM)")
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purpose: str = Field("", description="操作目的")
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class HeatChillStopProtocol(BaseModel):
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# === 必需参数 ===
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vessel: str = Field(..., description="加热容器名称")
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class StirProtocol(BaseModel):
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# === 必需参数 ===
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vessel: str = Field(..., description="搅拌容器名称")
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# === 可选参数 ===
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time: str = Field("5 min", description="搅拌时间（如 '0.5 h', '30 min'）")
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event: str = Field("", description="事件标识（如 'A', 'B'）")
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time_spec: str = Field("", description="时间规格（如 'several minutes', 'overnight'）")
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def model_post_init(self, __context):
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"""后处理：参数验证和时间解析"""
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# 验证必需参数
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if not self.vessel.strip():
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raise ValueError("vessel 参数不能为空")
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# 优先使用 time_spec，然后是 time
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if self.time_spec:
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self.time = self.time_spec
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# 时间解析和验证
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if self.time:
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try:
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# 解析时间字符串为秒数
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parsed_time = self._parse_time_string(self.time)
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if parsed_time <= 0:
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logger.warning(f"时间 '{self.time}' 解析结果无效，使用默认值 300s")
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self.time = "5 min"
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except Exception as e:
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logger.warning(f"时间 '{self.time}' 解析失败: {e}，使用默认值 300s")
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self.time = "5 min"
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def _parse_time_string(self, time_str: str) -> float:
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"""解析时间字符串为秒数"""
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import re
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time_str = time_str.strip().lower()
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# 特殊时间规格
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special_times = {
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"several minutes": 300.0, # 5分钟
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"few minutes": 180.0, # 3分钟
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"overnight": 43200.0, # 12小时
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"room temperature": 300.0, # 默认5分钟
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}
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if time_str in special_times:
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return special_times[time_str]
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# 正则表达式匹配数字和单位
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pattern = r'(\d+\.?\d*)\s*([a-zA-Z]+)'
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match = re.match(pattern, time_str)
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if not match:
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return 300.0 # 默认5分钟
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value = float(match.group(1))
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unit = match.group(2).lower()
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# 时间单位转换
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unit_multipliers = {
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's': 1.0,
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'sec': 1.0,
|
||
'second': 1.0,
|
||
'seconds': 1.0,
|
||
'min': 60.0,
|
||
'minute': 60.0,
|
||
'minutes': 60.0,
|
||
'h': 3600.0,
|
||
'hr': 3600.0,
|
||
'hour': 3600.0,
|
||
'hours': 3600.0,
|
||
'd': 86400.0,
|
||
'day': 86400.0,
|
||
'days': 86400.0,
|
||
}
|
||
|
||
multiplier = unit_multipliers.get(unit, 60.0) # 默认按分钟计算
|
||
return value * multiplier
|
||
|
||
def get_time_in_seconds(self) -> float:
|
||
"""获取时间（秒）"""
|
||
return self._parse_time_string(self.time)
|
||
|
||
class StartStirProtocol(BaseModel):
|
||
# === 必需参数 ===
|
||
vessel: str = Field(..., description="搅拌容器名称")
|
||
|
||
# === 可选参数，添加默认值 ===
|
||
stir_speed: float = Field(200.0, description="搅拌速度 (RPM)，默认200 RPM")
|
||
purpose: str = Field("", description="搅拌目的（可选）")
|
||
|
||
def model_post_init(self, __context):
|
||
"""后处理：参数验证和修正"""
|
||
|
||
# 验证必需参数
|
||
if not self.vessel.strip():
|
||
raise ValueError("vessel 参数不能为空")
|
||
|
||
# 修正参数范围
|
||
if self.stir_speed < 10.0:
|
||
logger.warning(f"搅拌速度 {self.stir_speed} RPM 过低，修正为 100 RPM")
|
||
self.stir_speed = 100.0
|
||
elif self.stir_speed > 1500.0:
|
||
logger.warning(f"搅拌速度 {self.stir_speed} RPM 过高，修正为 1000 RPM")
|
||
self.stir_speed = 1000.0
|
||
|
||
class StopStirProtocol(BaseModel):
|
||
# === 必需参数 ===
|
||
vessel: str = Field(..., description="搅拌容器名称")
|
||
|
||
def model_post_init(self, __context):
|
||
"""后处理：参数验证"""
|
||
|
||
# 验证必需参数
|
||
if not self.vessel.strip():
|
||
raise ValueError("vessel 参数不能为空")
|
||
|
||
class TransferProtocol(BaseModel):
|
||
from_vessel: str
|
||
to_vessel: str
|
||
volume: float
|
||
amount: str = ""
|
||
time: float = 0
|
||
viscous: bool = False
|
||
rinsing_solvent: str = ""
|
||
rinsing_volume: float = 0.0
|
||
rinsing_repeats: int = 0
|
||
solid: bool = False
|
||
|
||
class CleanVesselProtocol(BaseModel):
|
||
vessel: str
|
||
solvent: str
|
||
volume: float
|
||
temp: float
|
||
repeats: int = 1
|
||
|
||
class DissolveProtocol(BaseModel):
|
||
vessel: str
|
||
solvent: str
|
||
volume: float
|
||
amount: str = ""
|
||
temp: float = 25.0
|
||
time: float = 0.0
|
||
stir_speed: float = 0.0
|
||
|
||
class FilterThroughProtocol(BaseModel):
|
||
from_vessel: str
|
||
to_vessel: str
|
||
filter_through: str
|
||
eluting_solvent: str = ""
|
||
eluting_volume: float = 0.0
|
||
eluting_repeats: int = 0
|
||
residence_time: float = 0.0
|
||
|
||
class RunColumnProtocol(BaseModel):
|
||
from_vessel: str
|
||
to_vessel: str
|
||
column: str
|
||
|
||
class WashSolidProtocol(BaseModel):
|
||
# === 必需参数 ===
|
||
vessel: str = Field(..., description="装有固体的容器名称")
|
||
solvent: str = Field(..., description="清洗溶剂名称")
|
||
volume: float = Field(..., description="清洗溶剂体积 (mL)")
|
||
|
||
# === 可选参数，添加默认值 ===
|
||
filtrate_vessel: str = Field("", description="滤液收集容器（可选，自动查找）")
|
||
temp: float = Field(25.0, description="清洗温度 (°C)，默认25°C")
|
||
stir: bool = Field(False, description="是否搅拌，默认False")
|
||
stir_speed: float = Field(0.0, description="搅拌速度 (RPM)，默认0")
|
||
time: float = Field(0.0, description="清洗时间 (秒)，默认0")
|
||
repeats: int = Field(1, description="重复次数，默认1")
|
||
|
||
def model_post_init(self, __context):
|
||
"""后处理：参数验证和修正"""
|
||
|
||
# 验证必需参数
|
||
if not self.vessel.strip():
|
||
raise ValueError("vessel 参数不能为空")
|
||
|
||
if not self.solvent.strip():
|
||
raise ValueError("solvent 参数不能为空")
|
||
|
||
if self.volume <= 0:
|
||
raise ValueError("volume 必须大于0")
|
||
|
||
# 修正参数范围
|
||
if self.temp < 0 or self.temp > 200:
|
||
logger.warning(f"温度 {self.temp}°C 超出范围，修正为 25°C")
|
||
self.temp = 25.0
|
||
|
||
if self.stir_speed < 0 or self.stir_speed > 500:
|
||
logger.warning(f"搅拌速度 {self.stir_speed} RPM 超出范围，修正为 0")
|
||
self.stir_speed = 0.0
|
||
|
||
if self.time < 0:
|
||
logger.warning(f"时间 {self.time}s 无效，修正为 0")
|
||
self.time = 0.0
|
||
|
||
if self.repeats < 1:
|
||
logger.warning(f"重复次数 {self.repeats} 无效，修正为 1")
|
||
self.repeats = 1
|
||
elif self.repeats > 10:
|
||
logger.warning(f"重复次数 {self.repeats} 过多，修正为 10")
|
||
self.repeats = 10
|
||
|
||
class AdjustPHProtocol(BaseModel):
|
||
vessel: str = Field(..., description="目标容器")
|
||
ph_value: float = Field(..., description="目标pH值") # 改为 ph_value
|
||
reagent: str = Field(..., description="酸碱试剂名称")
|
||
# 移除其他可选参数，使用默认值
|
||
|
||
class ResetHandlingProtocol(BaseModel):
|
||
solvent: str = Field(..., description="溶剂名称")
|
||
|
||
class DryProtocol(BaseModel):
|
||
compound: str = Field(..., description="化合物名称")
|
||
vessel: str = Field(..., description="目标容器")
|
||
|
||
class RecrystallizeProtocol(BaseModel):
|
||
ratio: str = Field(..., description="溶剂比例（如 '1:1', '3:7'）")
|
||
solvent1: str = Field(..., description="第一种溶剂名称")
|
||
solvent2: str = Field(..., description="第二种溶剂名称")
|
||
vessel: str = Field(..., description="目标容器")
|
||
volume: float = Field(..., description="总体积 (mL)")
|
||
|
||
class HydrogenateProtocol(BaseModel):
|
||
temp: str = Field(..., description="反应温度（如 '45 °C'）")
|
||
time: str = Field(..., description="反应时间（如 '2 h'）")
|
||
vessel: str = Field(..., description="反应容器")
|
||
|
||
__all__ = [
|
||
"Point3D", "PumpTransferProtocol", "CleanProtocol", "SeparateProtocol",
|
||
"EvaporateProtocol", "EvacuateAndRefillProtocol", "AGVTransferProtocol",
|
||
"CentrifugeProtocol", "AddProtocol", "FilterProtocol",
|
||
"HeatChillProtocol",
|
||
"HeatChillStartProtocol", "HeatChillStopProtocol",
|
||
"StirProtocol", "StartStirProtocol", "StopStirProtocol",
|
||
"TransferProtocol", "CleanVesselProtocol", "DissolveProtocol",
|
||
"FilterThroughProtocol", "RunColumnProtocol", "WashSolidProtocol",
|
||
"AdjustPHProtocol", "ResetHandlingProtocol", "DryProtocol",
|
||
"RecrystallizeProtocol", "HydrogenateProtocol"
|
||
]
|
||
# End Protocols
|