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Fix: run-column with correct vessel id (#86)

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* fix run_column

* Update run_column_protocol.py

(cherry picked from commit e5aa4d940a)
This commit is contained in:
Junhan Chang
2025-09-15 12:42:05 +08:00
committed by Xuwznln
parent 4888f02c09
commit 50c7777cea
1 changed files with 10 additions and 10 deletions
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20
unilabos/compile/run_column_protocol.py
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@@ -2,6 +2,7 @@ from typing import List, Dict, Any, Union
import networkx as nx import networkx as nx
import logging import logging
import re import re
from .utils.vessel_parser import get_vessel
from .pump_protocol import generate_pump_protocol_with_rinsing from .pump_protocol import generate_pump_protocol_with_rinsing
logger = logging.getLogger(__name__) logger = logging.getLogger(__name__)
@@ -403,9 +404,9 @@ def generate_run_column_protocol(
""" """
# 🔧 核心修改：从字典中提取容器ID # 🔧 核心修改：从字典中提取容器ID
from_vessel_id = from_vessel["id"] from_vessel_id, _ = get_vessel(from_vessel)
to_vessel_id = to_vessel["id"] to_vessel_id, _ = get_vessel(to_vessel)
debug_print("🏛️" * 20) debug_print("🏛️" * 20)
debug_print("🚀 开始生成柱层析协议（支持vessel字典和体积运算）✨") debug_print("🚀 开始生成柱层析协议（支持vessel字典和体积运算）✨")
debug_print(f"📝 输入参数:") debug_print(f"📝 输入参数:")
@@ -772,8 +773,8 @@ def generate_gradient_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vesse
column: str, start_ratio: str = "10:90", column: str, start_ratio: str = "10:90",
end_ratio: str = "50:50") -> List[Dict[str, Any]]: end_ratio: str = "50:50") -> List[Dict[str, Any]]:
"""梯度洗脱柱层析（中等比例）""" """梯度洗脱柱层析（中等比例）"""
from_vessel_id = from_vessel["id"] from_vessel_id, _ = get_vessel(from_vessel)
to_vessel_id = to_vessel["id"] to_vessel_id, _ = get_vessel(to_vessel)
debug_print(f"📈 梯度柱层析: {from_vessel_id} → {to_vessel_id} ({start_ratio} → {end_ratio})") debug_print(f"📈 梯度柱层析: {from_vessel_id} → {to_vessel_id} ({start_ratio} → {end_ratio})")
# 使用中间比例作为近似 # 使用中间比例作为近似
return generate_run_column_protocol(G, from_vessel, to_vessel, column, ratio="30:70") return generate_run_column_protocol(G, from_vessel, to_vessel, column, ratio="30:70")
@@ -781,8 +782,8 @@ def generate_gradient_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vesse
def generate_polar_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict, def generate_polar_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict,
column: str) -> List[Dict[str, Any]]: column: str) -> List[Dict[str, Any]]:
"""极性化合物柱层析（高极性溶剂比例）""" """极性化合物柱层析（高极性溶剂比例）"""
from_vessel_id = from_vessel["id"] from_vessel_id, _ = get_vessel(from_vessel)
to_vessel_id = to_vessel["id"] to_vessel_id, _ = get_vessel(to_vessel)
debug_print(f"⚡ 极性化合物柱层析: {from_vessel_id} → {to_vessel_id}") debug_print(f"⚡ 极性化合物柱层析: {from_vessel_id} → {to_vessel_id}")
return generate_run_column_protocol(G, from_vessel, to_vessel, column, return generate_run_column_protocol(G, from_vessel, to_vessel, column,
solvent1="ethyl_acetate", solvent2="hexane", ratio="70:30") solvent1="ethyl_acetate", solvent2="hexane", ratio="70:30")
@@ -790,8 +791,8 @@ def generate_polar_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel:
def generate_nonpolar_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict, def generate_nonpolar_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict,
column: str) -> List[Dict[str, Any]]: column: str) -> List[Dict[str, Any]]:
"""非极性化合物柱层析（低极性溶剂比例）""" """非极性化合物柱层析（低极性溶剂比例）"""
from_vessel_id = from_vessel["id"] from_vessel_id, _ = get_vessel(from_vessel)
to_vessel_id = to_vessel["id"] to_vessel_id, _ = get_vessel(to_vessel)
debug_print(f"🛢️ 非极性化合物柱层析: {from_vessel_id} → {to_vessel_id}") debug_print(f"🛢️ 非极性化合物柱层析: {from_vessel_id} → {to_vessel_id}")
return generate_run_column_protocol(G, from_vessel, to_vessel, column, return generate_run_column_protocol(G, from_vessel, to_vessel, column,
solvent1="ethyl_acetate", solvent2="hexane", ratio="5:95") solvent1="ethyl_acetate", solvent2="hexane", ratio="5:95")
@@ -804,4 +805,3 @@ def test_run_column_protocol():
if __name__ == "__main__": if __name__ == "__main__":
test_run_column_protocol() test_run_column_protocol()