Several "CrystalOrientation" + "Output = 'separate'" Bug?

[trukhan]

Something strange with the example "solidstate\cumnt2.m" in EasySpin 5.2.3
The spectra obtained are completely different than those were before.

If this code

Code: Select all

Exp.CrystalOrientation = [0 0 0; 0 pi/2 0];
Opt.Output = 'separate';
[B,spec] = pepper(Sys,Exp,Opt);
spec1 = spec(1,:);
spec2 = spec(2,:);

replace with

Code: Select all

Exp.CrystalOrientation = [0 0 0];
[B,spec1] = pepper(Sys,Exp);
Exp.CrystalOrientation = [0 pi/2 0];
[B,spec2] = pepper(Sys,Exp);

then the spectra are the same as in previous versions of EasySpin 5.1.9 and older (taking into account the correction viewtopic.php?f=3&t=387).

[Stefan Stoll]

This is an unintended consequence of some internal changes in 5.2. Prior to 5.2, for a simulation with multiple isotopologues and multiple orientations, Opt.Output = 'separate' would return spectra separately for each orientation, now it returns it separately for each isotopologue. We will try to revert this to the old behavior. Thanks for reporting this problem!

[Stefan Stoll]

This is now fixed in 5.2.4.