用xtb优化剪切板上的xyz文件

wal

在把剪切板当内存用的道路上越走越远了~
Clipxtb.7z (466.71 KB, 下载次数 Times of downloads: 7)

2025-10-25 10:57 上传 Uploaded

点击下载
Click to download

cpp程序，mingw交叉编译。

使用方法：复制xyz text或xyz文件，双击程序运行

1. Looking for config file: D:\MyProgram\Clipxtb\xtbclip.ini
   
2. 
   
3. Configuration:
   
4.   XTB executable: xtb (from PATH)
   
5.   Temp path: D:\MyProgram\Clipxtb
   
6.   GFN type: 2
   
7.   Extra flags: (none)
   
8. 
   
9. Note: Using 'xtb' from system PATH. Make sure it's installed and accessible.
   
10. XTB Clipboard Optimizer
    
11. ======================
    
12. Working directory: D:\MyProgram\Clipxtb\xtb_clipboard_work\
    
13. Cleaning working directory...
    
14. Working directory cleaned.
    
15. Read XYZ data from clipboard text.
    
16. XYZ format detected without charge/spin information.
    
17. Please enter charge (default 0):

复制代码

xtb可执行文件位置(若xtb在PATH里则可以留空)、临时文件路径(留空时使用系统tmp目录)、gfn类型可以通过配置文件手动更改，电荷与自旋需要现场输入。优化完成后，自动将新结构xyz text写入到剪切板：

1. ------------------------------------------------------------------------
   
2. * finished run on 2025/10/25 at 11:02:24.638
   
3. ------------------------------------------------------------------------
   
4. total:
   
5. * wall-time:     0 d,  0 h,  0 min,  0.742 sec
   
6. *  cpu-time:     0 d,  0 h,  0 min,  0.297 sec
   
7. * ratio c/w:     0.400 speedup
   
8. SCF:
   
9. * wall-time:     0 d,  0 h,  0 min,  0.055 sec
   
10. *  cpu-time:     0 d,  0 h,  0 min,  0.078 sec
    
11. * ratio c/w:     1.420 speedup
    
12. ANC optimizer:
    
13. * wall-time:     0 d,  0 h,  0 min,  0.569 sec
    
14. *  cpu-time:     0 d,  0 h,  0 min,  0.219 sec
    
15. * ratio c/w:     0.384 speedup
    
16. 
    
17. normal termination of xtb
    
18. ============================
    
19. 
    
20. SUCCESS: Optimization completed!
    
21. Optimized structure (with charge 0 and spin 1) has been copied to clipboard.
    
22. 
    
23. Press Enter to exit...

复制代码

联动tips：
1.利用此程序，只需一个快捷键即可用gview打开优化后的结构
2.创建快捷方式到桌面可以定义快捷键极速启动本程序(未来可能在上一条提到的程序里直接注册一个快捷键)

Voidmio

无敌了