72 lines
2.8 KiB
Python
72 lines
2.8 KiB
Python
import os
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import re
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import shutil
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def process_files(cif_folder,input_folder,output_folder, anion):
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# 确保输出文件夹存在
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os.makedirs(output_folder, exist_ok=True)
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# 获取 txt 文件夹中的所有 txt 文件
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txt_files = [f for f in os.listdir(cif_folder) if f.endswith('.txt')]
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# 遍历 txt 文件
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for txt_file in txt_files:
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txt_path = os.path.join(cif_folder, txt_file)
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# 打开并读取 txt 文件内容
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with open(txt_path, 'r', encoding='utf-8') as file:
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content = file.read()
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matches = re.findall(r"Maximum node length detected: (\d+\.\d+) A", content)
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# 使用正则表达式查找符合条件的内容
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if matches:
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# 提取文件名（去掉.txt后缀）
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base_name = os.path.splitext(txt_file)[0]
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check = False
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if anion == "O":
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print(f"{base_name}的扩大锂离子直径为{matches[0]}A")
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if float(matches[0]) > 2.2:
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check = True
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print(f"符合要求")
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else:
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print("不符合要求")
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elif anion == "S":
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print(f"{base_name}的扩大锂离子直径为{matches[0]}A")
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if float(matches[0]) > 2.2:
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check = True
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print(f"符合要求")
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else:
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print("不符合要求")
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elif anion == "Cl":
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print(f"{base_name}的扩大锂离子直径为{matches[0]}A")
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if float(matches[0]) > 2:
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check = True
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print(f"符合要求")
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else:
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print("不符合要求")
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elif anion == "Br":
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print(f"{base_name}的扩大锂离子直径为{matches[0]}A")
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if float(matches[0]) > 2:
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check = True
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print(f"符合要求")
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else:
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print("不符合要求")
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if check:
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# 查找与 txt 文件同名的 cif 文件
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cif_path = os.path.join(input_folder, base_name)
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# 如果对应的 cif 文件存在，复制到 output_folder
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if os.path.exists(cif_path):
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shutil.copy(cif_path, os.path.join(output_folder, base_name))
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print(f"Copied {base_name} to {output_folder}")
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if __name__ == "__main__":
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# process_files("../data/after_step1/O","../data/after_step3/O", "../data/after_step4/O", "O")
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# process_files("../data/after_step1/S", "../data/after_step3/S","../data/after_step4/S", "S")
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process_files("../data/after_step1/Cl", "../data/after_step3/Cl","../data/after_step4/Cl", "Cl")
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process_files("../data/after_step1/Br", "../data/after_step3/Br","../data/after_step4/Br", "Br") |