Multiwfn forum / UV-Vis extrema labels when saving graphical file

Re: UV-Vis extrema labels when saving graphical file

dummy@example.com (sobereva) — Mon, 25 Mar 2024 12:48:37 +0000

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.

Re: UV-Vis extrema labels when saving graphical file

dummy@example.com (szgk) — Mon, 25 Mar 2024 10:26:41 +0000

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 than 0 Plot spectrum) can identify the maxima and minima that can be run before saving the graphical file?

Re: UV-Vis extrema labels when saving graphical file

dummy@example.com (sobereva) — Fri, 22 Mar 2024 15:54:56 +0000

Please change "isilent" in settings.ini to 1, then graphical window will not be automatically shown.

UV-Vis extrema labels when saving graphical file

dummy@example.com (szgk) — Fri, 22 Mar 2024 14:57:07 +0000

Hello,

I am batch processing a number of spectra saved as transinfo.txt files. 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 input 0 Plot spectrum first before 1 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