114 lines
5.0 KiB
Python
114 lines
5.0 KiB
Python
import os
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def create_sh_recursive(base_folder, tool_path="tool", relative_depth=2):
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"""
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递归遍历文件夹,为每个包含.cif文件的文件夹生成analyze.sh脚本,
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并在基础文件夹下创建一个sh_all.sh来执行所有脚本。
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"""
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# 用于收集所有生成的analyze.sh脚本的相对路径
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analyze_sh_paths = []
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def process_folder(folder_path, current_depth=0):
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print(f"处理文件夹: {folder_path}")
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# 获取当前文件夹名称
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folder_name = os.path.basename(folder_path)
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# 检查当前文件夹是否包含.cif文件
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# 注意：这里我们只关心当前层级下的cif文件
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cif_files = [f for f in os.listdir(folder_path) if
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f.endswith('.cif') and os.path.isfile(os.path.join(folder_path, f))]
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has_cif_files = len(cif_files) > 0
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# 如果当前文件夹包含.cif文件,生成脚本
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if has_cif_files:
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# 计算正确的工具路径(根据深度增加../)
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dots = "../" * (relative_depth + current_depth)
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tool_relative_path = f"{dots}{tool_path}"
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# --- 修改开始: 修正Anion识别逻辑 ---
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# 如果结构是 Anion/MaterialID/file.cif，此时folder_name是MaterialID
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# 我们需要上一级目录的名字作为Anion (例如 'O', 'S', 'Cl') 来寻找对应的 .yaml 文件
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# 简单的判断逻辑：如果当前文件夹名字主要由数字组成(或者是ID格式)，且包含cif文件，我们假设其父目录是Anion类型
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# 或者更直接的逻辑：在你的新结构中，包含cif的文件夹必定是底层文件夹，其父目录必定是Anion
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parent_dir_name = os.path.basename(os.path.dirname(folder_path))
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# 这里做一个简单的保护，如果是在第一层(比如直接在O文件夹下有cif)，保持原状，否则使用父目录名
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# 在新结构下，cif总是在 '.../O/141/141.cif'，所以anion应该是 parent_dir_name ('O')
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if parent_dir_name in ['O', 'S', 'Cl', 'Br'] or folder_name not in ['O', 'S', 'Cl', 'Br']:
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anion = parent_dir_name
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else:
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anion = folder_name
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# --- 修改结束 ---
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# 生成脚本文件路径
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sh_file_path = os.path.join(folder_path, "analyze.sh")
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# 创建脚本
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with open(sh_file_path, 'w') as sh_file:
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sh_file.write('#!/bin/bash\n')
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for filename in cif_files:
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# --- 修改开始: 输出重定向到 log.txt ---
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command = f"python {tool_relative_path}/analyze_voronoi_nodes.py {filename} -i {tool_relative_path}/{anion}.yaml > log.txt\n"
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# --- 修改结束 ---
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sh_file.write(command)
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# 将此脚本添加到收集器中
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rel_path = os.path.relpath(folder_path, base_folder)
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analyze_sh_paths.append(rel_path)
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print(f"生成脚本: {sh_file_path} (工具路径: {tool_relative_path}, Anion: {anion})")
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# 获取子文件夹列表
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subdirs = [d for d in os.listdir(folder_path) if os.path.isdir(os.path.join(folder_path, d))]
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# 处理复合阴离子文件夹的特殊情况
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if "+" in folder_name:
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elements = folder_name.split("+")
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for element in elements:
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element_dir = os.path.join(folder_path, element)
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# 如果对应元素的子文件夹不存在,创建它
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if not os.path.exists(element_dir):
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os.makedirs(element_dir)
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print(f"创建子文件夹: {element_dir}")
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# 确保这个子文件夹被包含在递归处理列表中
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if element not in subdirs:
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subdirs.append(element)
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# 递归处理所有子文件夹
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for subdir in subdirs:
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subdir_path = os.path.join(folder_path, subdir)
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process_folder(subdir_path, current_depth + 1)
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# 开始递归处理
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process_folder(base_folder)
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# 创建sh_all.sh脚本
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sh_all_path = os.path.join(base_folder, "sh_all.sh")
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with open(sh_all_path, 'w') as sh_all:
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sh_all.write('#!/bin/bash\n\n')
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sh_all.write(f'# process all analyze.sh\n\n')
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# 记录初始目录
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sh_all.write('# remember current dir\n')
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sh_all.write('INITIAL_DIR=$(pwd)\n\n')
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# 为每个包含analyze.sh的目录添加命令
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for path in analyze_sh_paths:
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sh_all.write(f'echo "process {path}/analyze.sh"\n')
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sh_all.write(f'cd "{path}"\n')
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sh_all.write('bash analyze.sh\n')
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sh_all.write(f'cd "$INITIAL_DIR"\n\n')
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# 添加完成消息
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sh_all.write('echo "done!"\n')
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# 修改权限使脚本可执行
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os.chmod(sh_all_path, 0o755)
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print(f"生成总执行脚本: {sh_all_path}")
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print("所有脚本生成完成!")
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if __name__ == '__main__':
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create_sh_recursive("../data/after_step1") |