EasySpin forum

Hi, I have been working with the curry function for some time now and I wondered if an expansion of the function to handle multiple components is in the pipeline? I am in need of fitting some data with multiple spin structures.

• love the software!

This can be solved quite flexibly with an auxiliary function that calculates several components and returns the total susceptibility to be fitted by esfit.

For a guy who is not a master of the MatLab languages how would that look like?

You can get an idea about:
Custom functions here.
Fitting magnetic data here (though it refers to the v. 5 of ES and you will need to adjust some syntax for v.6).
Multicomponent fitting and visualization here.

Thank you for the feedback. However, it still seems to me that pepper copes with multiple Sys components and curry does not, like pepper({Sys1, Sys2},Exp,Opt) is something pepper understands and curry does not. Maybe I just don't understand how to bypass this.

Yes, hence the use of the custom function.

In the custom function, you define an arbitrary number of systems using parameters and experimental conditions you enter in your script. You then calculate the contributions of each system by calling curry separately for each of them.
You then add them up and the total susceptibility is exported as y.
That y is fitted by esfit.

In the main script:

Sys.S1 = 1/2;
Sys.g1 = [g1xy g1z]
Sys.weight1 = w1;
...
Sys.S2 = 1;
Sys.g2 = [g2xy g2z]
Sys.weight2 = w2;
...
esfit(@mufunc,Sys,Vary,Exp,Opt,FitOpt);

And:

function y = mufunc(Sys,Exp,Opt)
fullSys1.S = Sys.S1
fullSys1.g = Sys.g1
fullSys1.J = ..

fullSys2.S = Sys.S1
fullSys2.g = Sys.g2
fullSys2.J = ..

etc

sus1 = curry(fullSys1,Exp,Opt)
sus2 = curry(fullSys2,Exp,Opt)
y = Sys.weight1 * sus1 + Sys.weight2 * sus2
return