69 lines
2.8 KiB
Python
69 lines
2.8 KiB
Python
from pymatgen.core import Structure
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from pymatgen.core.periodic_table import Element, Specie
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from pymatgen.io.cif import CifWriter
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from crystal_2 import crystal
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import crystal_2
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import os
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import shutil
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def read_files_check_basic(folder_path):
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file_contents = []
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if not os.path.exists(folder_path):
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print(f"{folder_path} 文件夹不存在")
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return file_contents
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for filename in os.listdir(folder_path):
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file_path = os.path.join(folder_path, filename)
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if os.path.isfile(file_path):
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try:
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temp = crystal(file_path)
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file_contents.append(temp)
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except Exception as e:
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print(e)
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continue # 如果出错跳过当前循环，避免temp未定义报错
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print(f"正在处理{filename}")
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temp.check_basic()
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if temp.check_basic_result:
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# 获取不带后缀的文件名，用于创建同名文件夹
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file_base_name = os.path.splitext(filename)[0]
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if not "+" in temp.anion:
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# 单一阴离子情况
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# 路径变为: ../data/after_step1/Anion/FileBaseName/
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base_anion_folder = os.path.join("../data/after_step1", f"{temp.anion}")
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target_folder = os.path.join(base_anion_folder, file_base_name)
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if not os.path.exists(target_folder):
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os.makedirs(target_folder)
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# 目标文件路径
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target_file_path = os.path.join(target_folder, filename)
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# 复制文件到目标文件夹
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shutil.copy(file_path, target_file_path)
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print(f"文件 {filename}通过基本筛选,已复制到 {target_folder}")
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else:
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# 混合阴离子情况
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anions = temp.anion.split("+")
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for anion in anions:
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# 路径变为: ../data/after_step1/AnionCombination/Anion/FileBaseName/
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base_group_folder = os.path.join("../data/after_step1", f"{temp.anion}")
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base_anion_folder = os.path.join(base_group_folder, anion)
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target_folder = os.path.join(base_anion_folder, file_base_name)
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if not os.path.exists(target_folder):
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os.makedirs(target_folder)
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# 目标文件路径
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target_file_path = os.path.join(target_folder, filename)
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# 复制文件到目标文件夹
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shutil.copy(file_path, target_file_path)
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print(f"文件 {filename}通过基本筛选,已复制到 {target_folder}")
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if __name__ == "__main__":
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read_files_check_basic("../data/input") |