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