Bug in pepper easyspin-6.0.0-dev.30

[Gemma Gransbury]

Hi - I'm new to the forum, but hopefully this is the place to report a bug in easyspin-6.0.0-dev.30 in pepper.
I get a normal S = 1/2 spectrum for the code below in the current stable version (5.2.30) and the development version I was using (6.0.0-dev.26), which is about to expire. I have just swapped to the latest development version (6.0.0-dev.30) and running the same script I get a lot of artifacts, most noticeably between the g1 and g2 features.

Code:

Test.m

(504 Bytes) Downloaded 264 times

Stable version:

Sim_es_5_2_30.png (11.26 KiB) Viewed 4742 times

Bug in easyspin-6.0.0-dev.30:

Sim_es_6_0_0_30.png (11.87 KiB) Viewed 4742 times

Code: Select all

Sys.S = 1/2;
Sys.g = [4.62 0.532 0.2367];
Sys.Nucs = 'Nd';
Sys.A = 1525/4.62*Sys.g;
Sys.HStrain = [500 500 500]; % MHz

Opt.nKnots = [91 6];

Exp.mwFreq = freq_NdI_X_FS_meTHF*1e-9; % GHz
Exp.Range = [0 4000]; % mT
Exp.nPoints = 1001;
Exp.Temperature = 7.2; % K
Exp.ModAmp = 1; % mT

[B_sim_X_meTHF,spc_sim_X_meTHF]=pepper(Sys,Exp,Opt);
spc_sim_X_meTHF=spc_sim_X_meTHF/max(spc_sim_X_meTHF);

plot(B_sim_X_meTHF,spc_sim_X_meTHF,'k')
xlim([0 4000])
ylim([-0.8 1.05])
xlabel('Field / mT')

[Stefan Stoll]

In 6.0.0-dev.30, the field name for specifying the powder integration grid has changed. Use Opt.GridSize = [91 6] instead of Opt.nKnots = [91 6], and it should work.