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feat(bioyond): 添加计算实验设计功能，支持化合物配比和滴定比例参数

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ZiWei
2025-11-20 12:10:18 +08:00
parent 4875977d5f
commit 0f7366f3ee
2 changed files with 452 additions and 12 deletions
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371
unilabos/devices/workstation/bioyond_studio/dispensing_station.py
View File

@@ -3,6 +3,7 @@ import json
import time
from typing import Optional, Dict, Any, List
import requests
import pint
from unilabos.devices.workstation.bioyond_studio.config import API_CONFIG
from unilabos.devices.workstation.bioyond_studio.bioyond_rpc import BioyondException
@@ -34,6 +35,41 @@ class BioyondDispensingStation(BioyondWorkstation):
# 用于跟踪任务完成状态的字典: {orderCode: {status, order_id, timestamp}}
self.order_completion_status = {}
# 初始化 pint 单位注册表
self.ureg = pint.UnitRegistry()
# 化合物信息
self.compound_info = {
"MolWt": {
"MDA": 108.14 * self.ureg.g / self.ureg.mol,
"TDA": 122.16 * self.ureg.g / self.ureg.mol,
"PAPP": 521.62 * self.ureg.g / self.ureg.mol,
"BTDA": 322.23 * self.ureg.g / self.ureg.mol,
"BPDA": 294.22 * self.ureg.g / self.ureg.mol,
"6FAP": 366.26 * self.ureg.g / self.ureg.mol,
"PMDA": 218.12 * self.ureg.g / self.ureg.mol,
"MPDA": 108.14 * self.ureg.g / self.ureg.mol,
"SIDA": 248.51 * self.ureg.g / self.ureg.mol,
"ODA": 200.236 * self.ureg.g / self.ureg.mol,
"4,4'-ODA": 200.236 * self.ureg.g / self.ureg.mol,
"134": 292.34 * self.ureg.g / self.ureg.mol,
},
"FuncGroup": {
"MDA": "Amine",
"TDA": "Amine",
"PAPP": "Amine",
"BTDA": "Anhydride",
"BPDA": "Anhydride",
"6FAP": "Amine",
"MPDA": "Amine",
"SIDA": "Amine",
"PMDA": "Anhydride",
"ODA": "Amine",
"4,4'-ODA": "Amine",
"134": "Amine",
}
}
def _post_project_api(self, endpoint: str, data: Any) -> Dict[str, Any]:
"""项目接口通用POST调用
@@ -103,26 +139,100 @@ class BioyondDispensingStation(BioyondWorkstation):
m_tot: str = "70",
titration_percent: str = "0.03",
) -> dict:
"""计算实验设计参数
参数:
ratio: 化合物配比，支持多种格式:
1. 简化格式(推荐): "MDA:0.5,PAPP:0.5,BTDA:0.95"
2. JSON字符串: '{"MDA": 1, "BTDA": 0.95, "PAPP": 1}'
3. Python字典: {"MDA": 1, "BTDA": 0.95, "PAPP": 1}
wt_percent: 固体重量百分比，默认 0.25
m_tot: 反应混合物总质量(g)，默认 70
titration_percent: 滴定溶液百分比，默认 0.03
返回:
包含实验设计参数的字典
"""
try:
# 1. 参数解析和验证
original_ratio = ratio
if isinstance(ratio, str):
try:
ratio = json.loads(ratio)
except Exception:
ratio = {}
root = str(Path(__file__).resolve().parents[3])
if root not in sys.path:
sys.path.append(root)
try:
mod = importlib.import_module("tem.compute")
except Exception as e:
raise BioyondException(f"无法导入计算模块: {e}")
# 尝试解析简化格式: "MDA:0.5,PAPP:0.5,BTDA:0.95"
if ':' in ratio and ',' in ratio:
try:
ratio_dict = {}
pairs = ratio.split(',')
for pair in pairs:
pair = pair.strip()
if ':' in pair:
key, value = pair.split(':', 1)
key = key.strip()
value = value.strip()
try:
ratio_dict[key] = float(value)
except ValueError:
raise BioyondException(f"无法将 '{value}' 转换为数字")
if ratio_dict:
ratio = ratio_dict
self.hardware_interface._logger.info(
f"从简化格式解析 ratio: '{original_ratio}' -> {ratio}"
)
except BioyondException:
raise
except Exception as e:
self.hardware_interface._logger.warning(
f"简化格式解析失败，尝试JSON格式: {e}"
)
# 如果不是简化格式或解析失败，尝试JSON格式
if isinstance(ratio, str):
try:
ratio = json.loads(ratio)
# 处理可能的多层 JSON 编码
if isinstance(ratio, str):
try:
ratio = json.loads(ratio)
except Exception:
pass
except Exception as e:
raise BioyondException(
f"ratio 参数解析失败: {e}。\n"
f"支持的格式:\n"
f" 1. 简化格式(推荐): 'MDA:0.5,PAPP:0.5,BTDA:0.95'\n"
f" 2. JSON格式: '{{\"MDA\": 0.5, \"BTDA\": 0.95, \"PAPP\": 0.5}}'"
)
if not isinstance(ratio, dict):
raise BioyondException(
f"ratio 必须是字典类型或可解析的字符串，当前类型: {type(ratio)}。\n"
f"支持的格式:\n"
f" 1. 简化格式(推荐): 'MDA:0.5,PAPP:0.5,BTDA:0.95'\n"
f" 2. JSON格式: '{{\"MDA\": 0.5, \"BTDA\": 0.95, \"PAPP\": 0.5}}'"
)
if not ratio:
raise BioyondException("ratio 参数不能为空")
# 记录解析后的参数用于调试
self.hardware_interface._logger.info(f"最终解析的 ratio 参数: {ratio} (类型: {type(ratio)})")
try:
wp = float(wt_percent) if isinstance(wt_percent, str) else wt_percent
mt = float(m_tot) if isinstance(m_tot, str) else m_tot
tp = float(titration_percent) if isinstance(titration_percent, str) else titration_percent
except Exception as e:
raise BioyondException(f"参数解析失败: {e}")
res = mod.generate_experiment_design(ratio=ratio, wt_percent=wp, m_tot=mt, titration_percent=tp)
# 2. 调用内部计算方法
res = self._generate_experiment_design(
ratio=ratio,
wt_percent=wp,
m_tot=mt,
titration_percent=tp
)
# 3. 构造返回结果
out = {
"solutions": res.get("solutions", []),
"titration": res.get("titration", {}),
@@ -131,11 +241,248 @@ class BioyondDispensingStation(BioyondWorkstation):
"return_info": json.dumps(res, ensure_ascii=False)
}
return out
except BioyondException:
raise
except Exception as e:
raise BioyondException(str(e))
def _generate_experiment_design(
self,
ratio: dict,
wt_percent: float = 0.25,
m_tot: float = 70,
titration_percent: float = 0.03,
) -> dict:
"""内部方法：生成实验设计
根据FuncGroup自动区分二胺和二酐，每种二胺单独配溶液，严格按照ratio顺序投料。
参数:
ratio: 化合物配比字典，格式: {"compound_name": ratio_value}
wt_percent: 固体重量百分比
m_tot: 反应混合物总质量(g)
titration_percent: 滴定溶液百分比
返回:
包含实验设计详细参数的字典
"""
# 溶剂密度
ρ_solvent = 1.03 * self.ureg.g / self.ureg.ml
# 二酐溶解度
solubility = 0.02 * self.ureg.g / self.ureg.ml
# 投入固体时最小溶剂体积
V_min = 30 * self.ureg.ml
m_tot = m_tot * self.ureg.g
# 保持ratio中的顺序
compound_names = list(ratio.keys())
compound_ratios = list(ratio.values())
# 验证所有化合物是否在 compound_info 中定义
undefined_compounds = [name for name in compound_names if name not in self.compound_info["MolWt"]]
if undefined_compounds:
available = list(self.compound_info["MolWt"].keys())
raise ValueError(
f"以下化合物未在 compound_info 中定义: {undefined_compounds}。"
f"可用的化合物: {available}"
)
# 获取各化合物的分子量和官能团类型
molecular_weights = [self.compound_info["MolWt"][name] for name in compound_names]
func_groups = [self.compound_info["FuncGroup"][name] for name in compound_names]
# 记录化合物信息用于调试
self.hardware_interface._logger.info(f"化合物名称: {compound_names}")
self.hardware_interface._logger.info(f"官能团类型: {func_groups}")
# 按原始顺序分离二胺和二酐
ordered_compounds = list(zip(compound_names, compound_ratios, molecular_weights, func_groups))
diamine_compounds = [(name, ratio_val, mw, i) for i, (name, ratio_val, mw, fg) in enumerate(ordered_compounds) if fg == "Amine"]
anhydride_compounds = [(name, ratio_val, mw, i) for i, (name, ratio_val, mw, fg) in enumerate(ordered_compounds) if fg == "Anhydride"]
if not diamine_compounds or not anhydride_compounds:
raise ValueError(
f"需要同时包含二胺(Amine)和二酐(Anhydride)化合物。"
f"当前二胺: {[c[0] for c in diamine_compounds]}, "
f"当前二酐: {[c[0] for c in anhydride_compounds]}"
)
# 计算加权平均分子量 (基于摩尔比)
total_molar_ratio = sum(compound_ratios)
weighted_molecular_weight = sum(ratio_val * mw for ratio_val, mw in zip(compound_ratios, molecular_weights))
# 取最后一个二酐用于滴定
titration_anhydride = anhydride_compounds[-1]
solid_anhydrides = anhydride_compounds[:-1] if len(anhydride_compounds) > 1 else []
# 二胺溶液配制参数 - 每种二胺单独配制
diamine_solutions = []
total_diamine_volume = 0 * self.ureg.ml
# 计算反应物的总摩尔量
n_reactant = m_tot * wt_percent / weighted_molecular_weight
for name, ratio_val, mw, order_index in diamine_compounds:
# 跳过 SIDA
if name == "SIDA":
continue
# 计算该二胺需要的摩尔数
n_diamine_needed = n_reactant * ratio_val
# 二胺溶液配制参数 (每种二胺固定配制参数)
m_diamine_solid = 5.0 * self.ureg.g # 每种二胺固体质量
V_solvent_for_this = 20 * self.ureg.ml # 每种二胺溶剂体积
m_solvent_for_this = ρ_solvent * V_solvent_for_this
# 计算该二胺溶液的浓度
c_diamine = (m_diamine_solid / mw) / V_solvent_for_this
# 计算需要移取的溶液体积
V_diamine_needed = n_diamine_needed / c_diamine
diamine_solutions.append({
"name": name,
"order": order_index,
"solid_mass": m_diamine_solid.magnitude,
"solvent_volume": V_solvent_for_this.magnitude,
"concentration": c_diamine.magnitude,
"volume_needed": V_diamine_needed.magnitude,
"molar_ratio": ratio_val
})
total_diamine_volume += V_diamine_needed
# 按原始顺序排序
diamine_solutions.sort(key=lambda x: x["order"])
# 计算滴定二酐的质量
titration_name, titration_ratio, titration_mw, _ = titration_anhydride
m_titration_anhydride = n_reactant * titration_ratio * titration_mw
m_titration_90 = m_titration_anhydride * (1 - titration_percent)
m_titration_10 = m_titration_anhydride * titration_percent
# 计算其他固体二酐的质量 (按顺序)
solid_anhydride_masses = []
for name, ratio_val, mw, order_index in solid_anhydrides:
mass = n_reactant * ratio_val * mw
solid_anhydride_masses.append({
"name": name,
"order": order_index,
"mass": mass.magnitude,
"molar_ratio": ratio_val
})
# 按原始顺序排序
solid_anhydride_masses.sort(key=lambda x: x["order"])
# 计算溶剂用量
total_diamine_solution_mass = sum(
sol["volume_needed"] * ρ_solvent for sol in diamine_solutions
) * self.ureg.ml
# 预估滴定溶剂量、计算补加溶剂量
m_solvent_titration = m_titration_10 / solubility * ρ_solvent
m_solvent_add = m_tot * (1 - wt_percent) - total_diamine_solution_mass - m_solvent_titration
# 检查最小溶剂体积要求
total_liquid_volume = (total_diamine_solution_mass + m_solvent_add) / ρ_solvent
m_tot_min = V_min / total_liquid_volume * m_tot
# 如果需要，按比例放大
scale_factor = 1.0
if m_tot_min > m_tot:
scale_factor = (m_tot_min / m_tot).magnitude
m_titration_90 *= scale_factor
m_titration_10 *= scale_factor
m_solvent_add *= scale_factor
m_solvent_titration *= scale_factor
# 更新二胺溶液用量
for sol in diamine_solutions:
sol["volume_needed"] *= scale_factor
# 更新固体二酐用量
for anhydride in solid_anhydride_masses:
anhydride["mass"] *= scale_factor
m_tot = m_tot_min
# 生成投料顺序
feeding_order = []
# 1. 固体二酐 (按顺序)
for anhydride in solid_anhydride_masses:
feeding_order.append({
"step": len(feeding_order) + 1,
"type": "solid_anhydride",
"name": anhydride["name"],
"amount": anhydride["mass"],
"order": anhydride["order"]
})
# 2. 二胺溶液 (按顺序)
for sol in diamine_solutions:
feeding_order.append({
"step": len(feeding_order) + 1,
"type": "diamine_solution",
"name": sol["name"],
"amount": sol["volume_needed"],
"order": sol["order"]
})
# 3. 主要二酐粉末
feeding_order.append({
"step": len(feeding_order) + 1,
"type": "main_anhydride",
"name": titration_name,
"amount": m_titration_90.magnitude,
"order": titration_anhydride[3]
})
# 4. 补加溶剂
if m_solvent_add > 0:
feeding_order.append({
"step": len(feeding_order) + 1,
"type": "additional_solvent",
"name": "溶剂",
"amount": m_solvent_add.magnitude,
"order": 999
})
# 5. 滴定二酐溶液
feeding_order.append({
"step": len(feeding_order) + 1,
"type": "titration_anhydride",
"name": f"{titration_name} 滴定液",
"amount": m_titration_10.magnitude,
"titration_solvent": m_solvent_titration.magnitude,
"order": titration_anhydride[3]
})
# 返回实验设计结果
results = {
"total_mass": m_tot.magnitude,
"scale_factor": scale_factor,
"solutions": diamine_solutions,
"solids": solid_anhydride_masses,
"titration": {
"name": titration_name,
"main_portion": m_titration_90.magnitude,
"titration_portion": m_titration_10.magnitude,
"titration_solvent": m_solvent_titration.magnitude,
},
"solvents": {
"additional_solvent": m_solvent_add.magnitude,
"total_liquid_volume": total_liquid_volume.magnitude
},
"feeding_order": feeding_order,
"minimum_required_mass": m_tot_min.magnitude
}
return results
# 90%10%小瓶投料任务创建方法
def create_90_10_vial_feeding_task(self,
order_name: str = None,

93
unilabos/registry/devices/bioyond_dispensing_station.yaml
View File

@@ -200,6 +200,99 @@ bioyond_dispensing_station:
title: BatchCreateDiamineSolutionTasks
type: object
type: UniLabJsonCommand
compute_experiment_design:
feedback: {}
goal:
m_tot: m_tot
ratio: ratio
titration_percent: titration_percent
wt_percent: wt_percent
goal_default:
m_tot: '70'
ratio: ''
titration_percent: '0.03'
wt_percent: '0.25'
handles:
output:
- data_key: solutions
data_source: executor
data_type: array
handler_key: solutions
io_type: sink
label: Solution Data From Python
- data_key: titration
data_source: executor
data_type: object
handler_key: titration
io_type: sink
label: Titration Data From Calculation Node
- data_key: solvents
data_source: executor
data_type: object
handler_key: solvents
io_type: sink
label: Solvents Data From Calculation Node
- data_key: feeding_order
data_source: executor
data_type: array
handler_key: feeding_order
io_type: sink
label: Feeding Order Data From Calculation Node
result:
feeding_order: feeding_order
return_info: return_info
solutions: solutions
solvents: solvents
titration: titration
schema:
description: 计算实验设计，输出solutions/titration/solvents/feeding_order用于后续节点。
properties:
feedback: {}
goal:
properties:
m_tot:
default: '70'
description: 总质量(g)
type: string
ratio:
description: 组分摩尔比的对象，保持输入顺序，如{"MDA":1,"BTDA":1}
type: string
titration_percent:
default: '0.03'
description: 滴定比例(10%部分)
type: string
wt_percent:
default: '0.25'
description: 目标固含质量分数
type: string
required:
- ratio
type: object
result:
properties:
feeding_order:
type: array
return_info:
type: string
solutions:
type: array
solvents:
type: object
titration:
type: object
required:
- solutions
- titration
- solvents
- feeding_order
- return_info
title: ComputeExperimentDesign_Result
type: object
required:
- goal
title: ComputeExperimentDesign
type: object
type: UniLabJsonCommand
create_90_10_vial_feeding_task:
feedback: {}
goal: