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修补了一些单位处理，bump version to 0.9.11

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KCFeng425
2025-07-10 18:25:13 +08:00
parent 7b93332bf5
commit 23eb1139a9
21 changed files with 962 additions and 187 deletions
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122
unilabos/compile/evaporate_protocol.py
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@@ -1,6 +1,7 @@
from typing import List, Dict, Any, Optional
from typing import List, Dict, Any, Optional, Union
import networkx as nx
import logging
import re
logger = logging.getLogger(__name__)
@@ -9,6 +10,63 @@ def debug_print(message):
print(f"[EVAPORATE] {message}", flush=True)
logger.info(f"[EVAPORATE] {message}")
def parse_time_input(time_input: Union[str, float]) -> float:
"""
解析时间输入，支持带单位的字符串
Args:
time_input: 时间输入（如 "3 min", "180", "0.5 h" 等）
Returns:
float: 时间（秒）
"""
if isinstance(time_input, (int, float)):
return float(time_input)
if not time_input or not str(time_input).strip():
return 180.0 # 默认3分钟
time_str = str(time_input).lower().strip()
debug_print(f"解析时间输入: '{time_str}'")
# 处理未知时间
if time_str in ['?', 'unknown', 'tbd']:
default_time = 180.0 # 默认3分钟
debug_print(f"检测到未知时间，使用默认值: {default_time}s")
return default_time
# 移除空格并提取数字和单位
time_clean = re.sub(r'\s+', '', time_str)
# 匹配数字和单位的正则表达式
match = re.match(r'([0-9]*\.?[0-9]+)\s*(s|sec|second|min|minute|h|hr|hour|d|day)?', time_clean)
if not match:
# 如果无法解析，尝试直接转换为数字（默认秒）
try:
value = float(time_str)
debug_print(f"时间解析: {time_str} → {value}s（无单位，默认秒）")
return value
except ValueError:
debug_print(f"⚠️ 无法解析时间: '{time_str}'，使用默认值180s")
return 180.0
value = float(match.group(1))
unit = match.group(2) or 's' # 默认单位为秒
# 转换为秒
if unit in ['min', 'minute']:
time_sec = value * 60.0 # min -> s
elif unit in ['h', 'hr', 'hour']:
time_sec = value * 3600.0 # h -> s
elif unit in ['d', 'day']:
time_sec = value * 86400.0 # d -> s
else: # s, sec, second 或默认
time_sec = value # 已经是s
debug_print(f"时间转换: {value}{unit} → {time_sec}s")
return time_sec
def find_rotavap_device(G: nx.DiGraph, vessel: str = None) -> Optional[str]:
"""
在组态图中查找旋转蒸发仪设备
@@ -111,20 +169,20 @@ def generate_evaporate_protocol(
vessel: str,
pressure: float = 0.1,
temp: float = 60.0,
time: float = 180.0,
time: Union[str, float] = "180", # 🔧 修改：支持字符串时间
stir_speed: float = 100.0,
solvent: str = "",
**kwargs # 接受任意额外参数，增强兼容性
**kwargs
) -> List[Dict[str, Any]]:
"""
生成蒸发操作的协议序列
生成蒸发操作的协议序列 - 支持单位
Args:
G: 设备图
vessel: 容器名称或旋转蒸发仪名称
pressure: 真空度 (bar)，默认0.1
temp: 加热温度 (°C)，默认60
time: 蒸发时间 (秒)，默认180
time: 蒸发时间（支持 "3 min", "180", "0.5 h" 等）
stir_speed: 旋转速度 (RPM)，默认100
solvent: 溶剂名称（用于参数优化）
**kwargs: 其他参数（兼容性）
@@ -134,12 +192,12 @@ def generate_evaporate_protocol(
"""
debug_print("=" * 50)
debug_print("开始生成蒸发协议")
debug_print("开始生成蒸发协议（支持单位）")
debug_print(f"输入参数:")
debug_print(f" - vessel: {vessel}")
debug_print(f" - pressure: {pressure} bar")
debug_print(f" - temp: {temp}°C")
debug_print(f" - time: {time}s ({time/60:.1f}分钟)")
debug_print(f" - time: {time} (类型: {type(time)})")
debug_print(f" - stir_speed: {stir_speed} RPM")
debug_print(f" - solvent: '{solvent}'")
debug_print("=" * 50)
@@ -177,8 +235,15 @@ def generate_evaporate_protocol(
debug_print(f"容器 '{vessel}' 不存在或类型不正确，使用旋转蒸发仪设备: {rotavap_device}")
target_vessel = rotavap_device
# === 步骤3: 参数验证和修正 ===
debug_print("步骤3: 参数验证和修正...")
# === 🔧 新增：步骤3：单位解析处理 ===
debug_print("步骤3: 单位解析处理...")
# 解析时间
final_time = parse_time_input(time)
debug_print(f"时间解析: {time} → {final_time}s ({final_time/60:.1f}分钟)")
# === 步骤4: 参数验证和修正 ===
debug_print("步骤4: 参数验证和修正...")
# 修正参数范围
if pressure <= 0 or pressure > 1.0:
@@ -189,9 +254,9 @@ def generate_evaporate_protocol(
debug_print(f"温度 {temp}°C 超出范围，修正为 60°C")
temp = 60.0
if time <= 0:
debug_print(f"时间 {time}s 无效，修正为 1800s")
time = 1800.0
if final_time <= 0:
debug_print(f"时间 {final_time}s 无效，修正为 180s")
final_time = 180.0
if stir_speed < 10.0 or stir_speed > 300.0:
debug_print(f"旋转速度 {stir_speed} RPM 超出范围，修正为 100 RPM")
@@ -215,10 +280,10 @@ def generate_evaporate_protocol(
pressure = min(pressure, 0.01)
debug_print("高沸点溶剂：提高温度，降低真空度")
debug_print(f"最终参数: pressure={pressure}, temp={temp}, time={time}, stir_speed={stir_speed}")
debug_print(f"最终参数: pressure={pressure}, temp={temp}, time={final_time}, stir_speed={stir_speed}")
# === 步骤4: 生成动作序列 ===
debug_print("步骤4: 生成动作序列...")
# === 步骤5: 生成动作序列 ===
debug_print("步骤5: 生成动作序列...")
action_sequence = []
@@ -237,7 +302,7 @@ def generate_evaporate_protocol(
"vessel": target_vessel,
"pressure": pressure,
"temp": temp,
"time": time,
"time": final_time,
"stir_speed": stir_speed,
"solvent": solvent
}
@@ -256,7 +321,7 @@ def generate_evaporate_protocol(
debug_print(f"总动作数: {len(action_sequence)}")
debug_print(f"旋转蒸发仪: {rotavap_device}")
debug_print(f"目标容器: {target_vessel}")
debug_print(f"蒸发参数: {pressure} bar, {temp}°C, {time}s, {stir_speed} RPM")
debug_print(f"蒸发参数: {pressure} bar, {temp}°C, {final_time}s, {stir_speed} RPM")
debug_print("=" * 50)
return action_sequence
@@ -273,7 +338,7 @@ def generate_quick_evaporate_protocol(
G, vessel,
pressure=0.2,
temp=40.0,
time=900.0,
time="15 min", # 🔧 使用带单位的时间
stir_speed=80.0,
**kwargs
)
@@ -288,7 +353,7 @@ def generate_gentle_evaporate_protocol(
G, vessel,
pressure=0.1,
temp=50.0,
time=2700.0,
time="45 min", # 🔧 使用带单位的时间
stir_speed=60.0,
**kwargs
)
@@ -303,7 +368,7 @@ def generate_high_vacuum_evaporate_protocol(
G, vessel,
pressure=0.01,
temp=35.0,
time=3600.0,
time="1 h", # 🔧 使用带单位的时间
stir_speed=120.0,
**kwargs
)
@@ -318,7 +383,22 @@ def generate_standard_evaporate_protocol(
G, vessel,
pressure=0.1,
temp=60.0,
time=1800.0,
time="3 min", # 🔧 使用带单位的时间
stir_speed=100.0,
**kwargs
)
# 测试函数
def test_time_parsing():
"""测试时间解析功能"""
print("=== EVAPORATE 时间解析测试 ===")
test_times = ["3 min", "180", "0.5 h", "2 hours", "?", "unknown", "1.5", "30 s"]
for time_str in test_times:
result = parse_time_input(time_str)
print(f"时间解析: '{time_str}' → {result}s ({result/60:.1f}分钟)")
print("✅ 测试完成")
if __name__ == "__main__":
test_time_parsing()