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Fix: run-column with correct vessel id #86

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Merged
TablewareBox merged 2 commits into from
Sep 15, 2025
Merged

Fix: run-column with correct vessel id #86

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7726ef9
fix run_column
TablewareBox Sep 15, 2025
a0013c4
Update run_column_protocol.py
TablewareBox Sep 15, 2025
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20 changes: 10 additions & 10 deletions unilabos/compile/run_column_protocol.py
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,7 @@
import networkx as nx
import logging
import re
from .utils.vessel_parser import get_vessel
from .pump_protocol import generate_pump_protocol_with_rinsing

logger = logging.getLogger(__name__)
Expand Down Expand Up @@ -403,9 +404,9 @@ def generate_run_column_protocol(
"""

# 🔧 核心修改：从字典中提取容器ID
from_vessel_id = from_vessel["id"]
to_vessel_id = to_vessel["id"]
from_vessel_id, _ = get_vessel(from_vessel)
to_vessel_id, _ = get_vessel(to_vessel)

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(f"📝 输入参数:")
Expand Down Expand Up @@ -772,26 +773,26 @@ def generate_gradient_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vesse
column: str, start_ratio: str = "10:90",
end_ratio: str = "50:50") -> List[Dict[str, Any]]:
"""梯度洗脱柱层析（中等比例）"""
from_vessel_id = from_vessel["id"]
to_vessel_id = to_vessel["id"]
from_vessel_id, _ = get_vessel(from_vessel)
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})")
# 使用中间比例作为近似
return generate_run_column_protocol(G, from_vessel, to_vessel, column, ratio="30:70")

def generate_polar_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict,
column: str) -> List[Dict[str, Any]]:
"""极性化合物柱层析（高极性溶剂比例）"""
from_vessel_id = from_vessel["id"]
to_vessel_id = to_vessel["id"]
from_vessel_id, _ = get_vessel(from_vessel)
to_vessel_id, _ = get_vessel(to_vessel)
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,
solvent1="ethyl_acetate", solvent2="hexane", ratio="70:30")

def generate_nonpolar_column_protocol(G: nx.DiGraph, from_vessel: dict, to_vessel: dict,
column: str) -> List[Dict[str, Any]]:
"""非极性化合物柱层析（低极性溶剂比例）"""
from_vessel_id = from_vessel["id"]
to_vessel_id = to_vessel["id"]
from_vessel_id, _ = get_vessel(from_vessel)
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}")
return generate_run_column_protocol(G, from_vessel, to_vessel, column,
solvent1="ethyl_acetate", solvent2="hexane", ratio="5:95")
Expand All @@ -804,4 +805,3 @@ def test_run_column_protocol():

if __name__ == "__main__":
test_run_column_protocol()

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