V1

py/call_analyze.py

@@ -0,0 +1,44 @@
+# -*- coding: utf-8 -*-
+import argparse
+import subprocess
+
+
+def run_analysis_with_subprocess(cif_file, input_file, output_file, filters=None):
+    # 如果没有传递 filters，则使用默认值
+    if filters is None:
+        filters = ["Ordered", "PropOxi", "VoroPerco", "Coulomb", "VoroBV", "VoroInfo", "MergeSite"]
+
+    # 构建命令行参数
+    command = ['python', '../tool/analyze_voronoi_nodes.py', cif_file, '-i', input_file, '-o', output_file, '-f'] + filters
+
+    # 调用 subprocess 执行命令
+    process = subprocess.Popen(command, stdout=subprocess.PIPE, stderr=subprocess.PIPE)
+
+    # 捕获标准输出和标准错误
+    stdout, stderr = process.communicate()
+
+    # Python 2.7 需要解码 stdout 和 stderr（因为是 str 类型）
+    stdout = stdout.decode('utf-8') if isinstance(stdout, str) else stdout
+    stderr = stderr.decode('utf-8') if isinstance(stderr, str) else stderr
+
+    # 打印输出内容或记录到文件
+    print(stdout)
+    if stderr:
+        print(stderr)
+
+
+if __name__ == "__main__":
+    # 设置命令行参数解析器
+    parser = argparse.ArgumentParser(description='Run Voronoi analysis using analyze.py script.')
+    parser.add_argument('cif_file', type=str, help='CIF file to analyze')
+    parser.add_argument('-i', '--input_file', type=str, help='Input YAML file', required=True)
+    parser.add_argument('-o', '--output_file', type=str, help='Output file to save the results', required=True)
+    parser.add_argument('-f', '--filters', nargs='+',
+                        default=["Ordered", "PropOxi", "VoroPerco", "Coulomb", "VoroBV", "VoroInfo", "MergeSite"],
+                        help='List of filters to apply (default is all filters)')
+
+    # 解析命令行参数
+    args = parser.parse_args()
+
+    # 调用分析函数
+    run_analysis_with_subprocess(args.cif_file, args.input_file, args.output_file, args.filters)