You've already forked HeurAMS-legacy
74 lines
2.6 KiB
Python
74 lines
2.6 KiB
Python
from .nucleon import Nucleon
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from .electron import Electron
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import heurams.services.hasher as hasher
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import pathlib
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import toml
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import json
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from copy import deepcopy
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from heurams.services.logger import get_logger
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logger = get_logger(__name__)
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def load_nucleon(path: pathlib.Path, fmt="toml"):
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logger.debug("load_nucleon: 加载文件 %s, 格式: %s", path, fmt)
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with open(path, "r") as f:
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dictdata = dict()
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dictdata = toml.load(f) # type: ignore
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logger.debug("TOML 解析成功，keys: %s", list(dictdata.keys()))
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lst = list()
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nested_data = dict()
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# 修正 toml 解析器的不管嵌套行为
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for key, value in dictdata.items():
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if "__metadata__" in key: # 以免影响句号
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if "." in key:
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parts = key.split(".")
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current = nested_data
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for part in parts[:-1]:
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if part not in current:
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current[part] = {}
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current = current[part]
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current[parts[-1]] = value
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logger.debug("处理元数据键: %s", key)
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else:
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nested_data[key] = value
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logger.debug("嵌套数据处理完成，keys: %s", list(nested_data.keys()))
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# print(nested_data)
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for item, attr in nested_data.items():
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if item == "__metadata__":
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continue
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logger.debug("处理项目: %s", item)
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lst.append(
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(
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Nucleon(
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item, attr, deepcopy(nested_data["__metadata__"])
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),
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deepcopy(nested_data["__metadata__"]["orbital"]),
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)
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)
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logger.debug("load_nucleon 完成，加载了 %d 个 Nucleon 对象", len(lst))
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return lst
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def load_electron(path: pathlib.Path, fmt="json") -> dict:
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"""从文件路径加载电子对象
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Args:
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path (pathlib.Path): 路径
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fmt (str): 文件格式(可选, 默认 json)
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Returns:
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dict: 键名是电子对象名称, 值是电子对象
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"""
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logger.debug("load_electron: 加载文件 %s, 格式: %s", path, fmt)
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with open(path, "r") as f:
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dictdata = dict()
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dictdata = json.load(f) # type: ignore
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logger.debug("JSON 解析成功，keys: %s", list(dictdata.keys()))
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dic = dict()
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for item, attr in dictdata.items():
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logger.debug("处理电子项目: %s", item)
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dic[item] = Electron(item, attr)
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logger.debug("load_electron 完成，加载了 %d 个 Electron 对象", len(dic))
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return dic
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