Issue with simulating ENDOR spectra in saffron

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Issue with simulating ENDOR spectra in saffron

Postby michaelgraham2012 » Fri Jun 02, 2017 2:23 pm

I'm trying to simulate a proton ENDOR spectrum of a vanadium complex in a way that incorporates orientation selection due to the 51V hyperfine interaction. A stripped down version of the code I'm using is below.

Code: Select all
clear
clc

Sys.S = 1/2;
Sys.g = [1.953 1.953 1.974];
Sys.HStrain = [10 10 10];
Sys.Nucs = '51V,1H,1H';

Exp.Field = 350;
Exp.Sequence = 'MimsENDOR';


a = [20.83 0.44 0.47];
a = a';

t = [20.83 0.20353 0.24129];
t = t';

Sys.A_ = [a t];
Sys.lwEndor = 0.0779794;

Exp.tau = 444;
Exp.Range = [13 16.4];
Exp.nPoints = 2048;
Exp.mwFreq = 9.722327;
Exp.ExciteWidth = 62.5;

saffron(Sys,Exp);


The problem is that any time one of the entries in A_ is high enough (setting at least one of them to 100 will do it), I get the error message, "Hyperfine data given in both Sys.A and Sys.A_. Please remove one of them." I can work around this, but I'm trying to fit ENDOR spectra using axial constraints so it's significantly easier to specify the hyperfine as A_ rather than constructing A such that the axial restrictions are built in.

Am I missing something, or is this a genuine bug?

Thanks!
michaelgraham2012
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Posts: 2
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Re: Issue with simulating ENDOR spectra in saffron

Postby Stefan Stoll » Fri Jun 02, 2017 3:48 pm

This shouldn't happen and is indeed a bug. We will locate and fix it. Thanks for reporting!
Stefan Stoll
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Posts: 492
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: Issue with simulating ENDOR spectra in saffron

Postby Stefan Stoll » Mon Jun 05, 2017 10:00 pm

This should be fixed now in version 5.1.11.
Stefan Stoll
EasySpin Creator
 
Posts: 492
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: Issue with simulating ENDOR spectra in saffron

Postby michaelgraham2012 » Sat Jun 10, 2017 5:07 pm

Great. Thank you!
michaelgraham2012
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Posts: 2
Joined: Fri Jun 02, 2017 1:46 pm


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