softBV-calulate-first
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95
Screen/process_txt.py
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95
Screen/process_txt.py
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# -*- coding: utf-8 -*-
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import os
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import re
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import sys
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import csv
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def extract_data_from_folder(folder_path):
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"""
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读取文件夹中所有txt文件，提取指定信息，并写入一个CSV文件。
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（已修正正则表达式）
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:param folder_path: 包含txt文件的文件夹路径。
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"""
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# 检查文件夹是否存在
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if not os.path.isdir(folder_path):
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print(f"错误：文件夹 '{folder_path}' 不存在。")
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return
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# 定义要提取数据的正则表达式
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# 1. 对应 "Percolation diameter (A): 1.234"
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pattern1 = re.compile(r"Percolation diameter \(A\): ([\d\.]+)")
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# 2. 对应 "the minium of d 1.23 #" (已根据您的反馈修正)
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pattern2 = re.compile(r"the minium of d\s*([\d\.]+)\s*#")
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# 3. 对应 "Maximum node length detected: 5.67 A"
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pattern3 = re.compile(r"Maximum node length detected: ([\d\.]+) A")
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# 存储所有提取到的数据
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all_data = []
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# 遍历文件夹中的所有文件，使用 sorted() 确保处理顺序一致
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for filename in sorted(os.listdir(folder_path)):
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if filename.endswith(".txt"):
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txt_path = os.path.join(folder_path, filename)
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try:
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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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# 使用修正后的正则表达式查找数据
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match1 = pattern1.search(content)
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match2 = pattern2.search(content)
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match3 = pattern3.search(content)
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# 提取匹配到的值，如果未匹配到则为空字符串 ''
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val1 = match1.group(1) if match1 else ''
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val2 = match2.group(1) if match2 else ''
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val3 = match3.group(1) if match3 else ''
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# 获取文件名（不含.txt后缀）
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base_filename = os.path.splitext(filename)[0]
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# 将这一行的数据添加到总列表中
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all_data.append([base_filename, val1, val2, val3])
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except Exception as e:
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print(f"处理文件 {filename} 时发生错误: {e}")
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# 如果没有找到任何txt文件或数据，则不创建csv
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if not all_data:
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print("未在文件夹中找到任何 .txt 文件或未能提取任何数据。")
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return
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# 根据文件夹名确定CSV文件名
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folder_name = os.path.basename(os.path.normpath(folder_path))
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csv_filename = f"{folder_name}.csv"
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# 写入CSV文件
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try:
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with open(csv_filename, 'w', newline='', encoding='utf-8') as csvfile:
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writer = csv.writer(csvfile)
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# 写入表头
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headers = ['filename', 'Percolation_diameter_A', 'minium_of_d', 'Max_node_length_A']
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writer.writerow(headers)
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# 写入所有数据
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writer.writerows(all_data)
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print(f"数据成功写入到文件: {csv_filename}")
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except Exception as e:
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print(f"写入CSV文件 {csv_filename} 时发生错误: {e}")
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if __name__ == "__main__":
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if len(sys.argv) != 2:
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print("用法: python your_script_name.py <folder_path>")
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sys.exit(1)
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input_folder = sys.argv[1]
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extract_data_from_folder(input_folder)
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158
softBV/run_softBV.py
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158
softBV/run_softBV.py
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import os
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import sys
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import subprocess
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import re
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import csv
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from pathlib import Path
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# --- 配置区 ---
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# softBV.x 可执行文件的路径，请根据你的实际情况修改
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# 使用 Path.home() 来自动获取用户家目录，比 '~' 更可靠
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SOFTBV_EXECUTABLE = Path.home() / "tool/softBV-GUI_linux/bin/softBV.x"
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# 固定的命令参数
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MOBILE_ION = "Li"
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ION_VALENCE = "1"
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SF_VALUE = "1000"
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# 输出CSV文件的名称
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OUTPUT_CSV_FILE = "conductivity_results.csv"
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# --- 配置区结束 ---
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def check_executable():
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"""检查 softBV.x 文件是否存在且可执行"""
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if not SOFTBV_EXECUTABLE.is_file():
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print(f"错误: 可执行文件未找到: {SOFTBV_EXECUTABLE}")
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print("请检查脚本中的 SOFTBV_EXECUTABLE 路径是否正确。")
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sys.exit(1)
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if not os.access(SOFTBV_EXECUTABLE, os.X_OK):
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print(f"错误: 文件存在但不可执行: {SOFTBV_EXECUTABLE}")
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print("请使用 'chmod +x' 命令赋予其执行权限。")
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sys.exit(1)
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def parse_conductivity(output_text):
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"""
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从 softBV.x 的输出文本中解析电导率(conductivity)。
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使用正则表达式来匹配 'MD: conductivity = <value>' 格式的行。
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"""
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# 正则表达式解释:
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# ^ - 匹配行首
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# \s* - 匹配任意数量的空白字符
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# MD: conductivity - 匹配字面字符串
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# \s*=\s* - 匹配等号，前后可以有任意空白
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# ([-\d.eE+]+) - 捕获组1: 匹配并捕获一个或多个数字、点、'e'/'E'、'+'/'-' (科学计数法)
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pattern = re.compile(r"^\s*MD: conductivity\s*=\s*([-\d.eE+]+)", re.MULTILINE)
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match = pattern.search(output_text)
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if match:
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# 返回捕获到的第一个组 (也就是数值部分)
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return match.group(1)
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else:
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# 如果没有找到匹配的行，返回 None
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return None
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def main():
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"""主函数"""
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# 1. 检查命令行参数
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if len(sys.argv) != 2:
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print(f"用法: python {sys.argv[0]} <cif_folder_name>")
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print(f"例如: python {sys.argv[0]} Br")
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sys.exit(1)
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target_folder = Path(sys.argv[1])
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# 检查目标文件夹是否存在
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if not target_folder.is_dir():
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print(f"错误: 文件夹 '{target_folder}' 不存在。")
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sys.exit(1)
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# 检查 softBV.x 是否配置正确
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check_executable()
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# 2. 查找所有 .cif 文件
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cif_files = sorted(list(target_folder.glob("*.cif")))
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if not cif_files:
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print(f"警告: 在文件夹 '{target_folder}' 中没有找到任何 .cif 文件。")
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return
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print(f"在 '{target_folder}' 中找到 {len(cif_files)} 个 .cif 文件，开始处理...")
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results = [] # 用于存储 (文件名, 电导率)
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# 3. 遍历文件，执行命令并提取数据
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for cif_file in cif_files:
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print(f" -> 正在处理: {cif_file} ...", end="", flush=True)
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# 构建命令
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command = [
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str(SOFTBV_EXECUTABLE),
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"--md",
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str(cif_file),
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MOBILE_ION,
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ION_VALENCE,
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SF_VALUE
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]
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try:
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# 执行命令并捕获输出
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# capture_output=True 将 stdout 和 stderr 分别捕获
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# text=True (或 encoding='utf-8') 将输出解码为字符串
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# check=True 如果命令返回非零退出码 (表示错误)，则会抛出异常
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process_result = subprocess.run(
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command,
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capture_output=True,
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text=True,
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check=True,
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timeout=300 # 设置一个超时时间（例如300秒），防止程序卡死
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)
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# 从标准输出中解析数据
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conductivity = parse_conductivity(process_result.stdout)
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if conductivity is not None:
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results.append((cif_file.name, conductivity))
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print(f" 成功, conductivity = {conductivity}")
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else:
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print(" 失败 (无法在输出中找到conductivity)")
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# 你也可以选择将错误信息记录下来
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# results.append((cif_file.name, "Error: Not Found"))
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except subprocess.CalledProcessError as e:
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# 命令执行失败
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print(f" 失败 (命令执行错误)")
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print(f" 错误信息: {e.stderr.strip()}")
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# results.append((cif_file.name, "Error: Execution Failed"))
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except subprocess.TimeoutExpired:
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print(f" 失败 (命令执行超时)")
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# results.append((cif_file.name, "Error: Timeout"))
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except Exception as e:
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# 其他未知错误
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print(f" 失败 (发生未知错误: {e})")
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# results.append((cif_file.name, f"Error: {e}"))
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# 4. 将结果写入CSV文件
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if not results:
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print("没有成功处理任何文件，不生成CSV。")
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return
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print(f"\n处理完成，正在将 {len(results)} 条结果写入 {OUTPUT_CSV_FILE} ...")
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try:
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with open(OUTPUT_CSV_FILE, 'w', newline='', encoding='utf-8') as csvfile:
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writer = csv.writer(csvfile)
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# 写入表头
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writer.writerow(['filename', 'conductivity'])
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# 写入数据
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writer.writerows(results)
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print("CSV文件已成功生成！")
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except IOError as e:
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print(f"错误: 无法写入CSV文件: {e}")
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if __name__ == "__main__":
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main()
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