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#12024-03-22 14:57:07
- szgk
- Member
- Registered: 2024-03-22
- Posts: 2
UV-Vis extrema labels when saving graphical file
Hello,
I am batch processing a number of spectra saved astransinfo.txtfiles. I use the following input stream. The maxima labels will not be printed to the png file. I noticed that if I work in interactive mode, the extrema are identified when I input0 Plot spectrumfirst before1 Save graphical file of the spectrum in current folder. However, I wish to avoid opening a window for each file I process in a batch loop. How to modify my input stream to achieve this?
11
3
8
.1
22
1
9
3
3
0
13
3
5
3
350,800,50
16
1
1
4
8
20,50
0
1
Last edited by szgk (2024-03-22 14:59:51)
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#32024-03-25 10:26:41
- szgk
- Member
- Registered: 2024-03-22
- Posts: 2
Re: UV-Vis extrema labels when saving graphical file
Thank you for your reply. This is not a great solution. There are a few inconveniences:
1) I use Multiwfn on a multi-user machine and the program is maintained by the admin. I have to ask them to edit the file,
2) Often I work interactively and do want the window to appear. Each time I want to use batch mode I would need to switch, and then switch back.
I can probably circumvent point 1) by making my own install from source, but 2) would still be bothersome. Perhaps another command (different than0 Plot spectrum) can identify the maxima and minima that can be run before saving the graphical file?
Last edited by szgk (2024-03-25 10:31:43)
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#42024-03-25 12:48:37
Re: UV-Vis extrema labels when saving graphical file
You can run Multiwfn with -silent option, for example: Multiwfn test.fch -silent 1, then graphical window will not automatically appear. This use can be found in Section 2.2 of Multiwfn manual.
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