Issue with simulating ENDOR spectra in saffron

A place to report and discuss potential bugs
Post Reply
michaelgraham2012
Newbie
Posts: 2
Joined: Fri Jun 02, 2017 1:46 pm

Issue with simulating ENDOR spectra in saffron

Post by michaelgraham2012 »

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!
Stefan Stoll
EasySpin Creator
Posts: 1041
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: Issue with simulating ENDOR spectra in saffron

Post by Stefan Stoll »

This shouldn't happen and is indeed a bug. We will locate and fix it. Thanks for reporting!
Stefan Stoll
EasySpin Creator
Posts: 1041
Joined: Mon Jul 21, 2014 10:11 pm
Location: University of Washington

Re: Issue with simulating ENDOR spectra in saffron

Post by Stefan Stoll »

This should be fixed now in version 5.1.11.
michaelgraham2012
Newbie
Posts: 2
Joined: Fri Jun 02, 2017 1:46 pm

Re: Issue with simulating ENDOR spectra in saffron

Post by michaelgraham2012 »

Great. Thank you!
Post Reply