User-friendly GUI for metal complexes sim & fit: Simultispin

[Florian]

Hello,

Last release here

This is a GUI to help users simulating and fitting with Easyspin for cw-EPR spectra.
It is a fork from Simlabel by Emilien Etienne. While Simlabel aims slow motion and spin labelling, Simultispin is particularly dedicated to metal complexes in frozen solution (pepper). Fast motion mode (Garlic) is also available.

You will be able to load experimental spectra / save, load and compare simulated spectra / run fitting process and so on... with no coding, simply by clicking on buttons and moving sliders!

The main features are the following:

• Selection of the electronic spin S value, not only 1/2
• Choice of the experimental temperature
• Choice between perpendicular or parallel modulating magnetic field (for integer high spin like Mn(III) S=2)
• Setting of Zero Field Splitting parameters D and E for S>1/2
• Setting of Strains
• Settings of g-value (iso / axial / rhombic), linewidth, hyperfin coupling...
• Add several components parameters and relative weight for each of them

To install it (of course Easyspin has to be previously installed):

• Download and unzip the zip folder on your computer
• In Matlab, go to "set path" -> "add with subfolders" -> select the folder where you have unzipped the files -> save, close
• in Matlab command window, type "simultispin" -> Lets go!

For those like me who prefer dark theme on their screen, you have the choice, white or darker!

I would be glad for your feedbacks, positive as negative!

[Florian]

Here is an update of Simultispin to download.

Changes implemented:
- Rearragement of buttons and spectra lists (shorter but broader) of the main panel
- small resize of the component windows
- Experimental temperature and perpendicular / parallel mode you have chosen for simulation are now automatically saved and reloaded when you handle simulated spectra

Have a good sim!

[Alexander Shames]

Dear Florian:

I am trying to use your perfect Simultispin software for some simulations of Mn(III)Mn(IV) complexes. Unfortunately, after launching the program (Matlab R2014b) and trying to simmulate the spectrum, immediately after clicking on "+" I get the following error report

Error using matlab.ui.Figure/horzcat
Cannot convert double value NaN to a handle

Error in simultispin/addcomponent (line 2123)
place=find([componenth.hfig]==hfig); %indice de la composante consideree dans la structure des handles componenth

Error while evaluating UIControl Callback


Each attempt to enter values (g or A into the corresponding windows) causes the same erroros (just line number change)


Error using matlab.ui.container.Panel/horzcat
Cannot convert double value NaN to a handle

Error in simultispin/cllbckeditg (line 3973)
place=find([componenth.hpanelg]==hpanel); %indice considere dans la structure des handles componenth

Error while evaluating UIControl Callback

Error using matlab.ui.container.Panel/horzcat
Cannot convert double value NaN to a handle

Error in simultispin/cllbckeditg (line 3973)
place=find([componenth.hpanelg]==hpanel); %indice considere dans la structure des handles componenth

Error while evaluating UIControl Callback

Please, advise what can I do to move further. I need these simulations ASAP. Thank you in advnce, sincerely
Alex

[Alexander Shames]

In continuation to my previous message.

OS Windows 10 Home 64-bit operating system, 64-bit operating processor
MATLAB R2014b

I found that launching SimLabel (ver 2017) causes the same problems reporting the same errors.

Maybe it will help is answering my question.

Best regards,
Alex

[Alexander Shames]

Hi, Florian!

As I wrote you thу same problem was on using SimLabel. Emilien found the problem and helped me a lot. Here is his solution:

search the following lines in the simlabel.m
CODE: SELECT ALL
if versionyear>2014
hinit=gobjects; %handle=structure
else
hinit=NaN; %handle=double
end

and replace the first line by
CODE: SELECT ALL
if versionyear>=2014

I have changed the corresponding lines (in both SimLabel and simultispin) and they are working!
Thank you again for the great soft.
Best regards,
Alex

[Florian]

Hello Alex,

Thank you for your message thread and glad to read that your bug is fixed. (and thanks to Emilien for the summer watch!)

Florian

[Florian]

Hello,

Please find here a new release of Simultispin Gui for the simulation and fitting of powder / frozen solution / metal complex spectra.

What's new:
- A baseline correction tool for the experimental spectra. You can adjust the baseline fit and then the corrected spectrum can be saved in Bruker format for further analysis (the frequency is automatically recorded).


- The component window has been a bit reorganized and resized, for example the S values are now in a popup menu with fraction format.
- Update of the user manual.
- Some bugs fixed.



This version is compatible with the previous ones.

Have a good sim!
Florian

[Andrea]

Hi Florian,

first of all, thanks for sharing your work with us.

I as having troubles with your previous version but your new upload fixed most of them. The only issue that I still have is, after adding all of my parameters for the simulation, to do use esfit function. When I click esfit, the little window with all the parameters that I want to change pops up but then I get an error message on MatLab.

Code: Select all

Undefined function or variable 'Thank".

Error in simultispin/ok4esfit (line 6078)
         Thank you so much for your help!

Error while evaluating UIControl Callback.

I use MatLab R2019a

Do you have any suggestions how to fix the bug?
Thank you,
Andrea

[Florian]

Hello Andrea,

At least, this bug is polite
Maybe you wrote some words in the code of simultispin by mistake instead of your email app for example. That could happen if you have opened the simultispin.m file in Matlab.
What I suggest to you is to delete simultispin from your computer and then download it and run it again. Let me know how it is.

To install simultispin, it is not necessary to open the .m file. In Matlab, you just need to "set its folder path" and then type "simultispin" in the command window... as you did it to install and run easyspin!

Florian

[Andrea]

Ha, yes, it was very polite and easy to fix.