V1

py/step4.py

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