Issue with simulating ENDOR spectra in saffron
Posted: 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.
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!
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);
Am I missing something, or is this a genuine bug?
Thanks!