EasySpin forum

Hello,

Following up from a previous post about using the Exp.Ordering function to simulate rotation patterns of partially ordered systems, this function still doesn't appear to work when combined with the Exp.SampleRotation function.

Exp.Ordering = -2.5;                                  	  

rho = (0:10:180)*pi/180;                    		  

nRot_L = [0;1;0];                       			  

for k = 1:numel(rho)
  Exp.SampleRotation = {rho(k), nRot_L}; 
  [field_2,s_signal_1(:,k)] = pepper(Sys,Exp);
end

In a previous development build (easyspin-6.0.0-dev.29) a workaround was created to produce the desired simulated rotation patterns, however in more recent builds this workaround no longer works, and build dev.29 is no longer supported.

Exp.Ordering = -2.5;                      	   

hold on;
Opt.Output = 'summed';
i = 1;
for th = 0:10:180 
    Sys.theta_0 = th*pi/180;
    Exp.Ordering = @default_summed;
    [field_2, s_signal_1(i,:)] = pepper(Sys, Exp, Opt);
    s_signal_1(i,:) = (s_signal_1(i,:)/(2*max(s_signal_1(i,:))))*10;
    i = i + 1;
end
hold off;

function P = default_summed(phi, theta)
    global Sys;
    n = size(theta);
    n = n(2);
    th = linspace(0, pi, n*2);
    Sys.theta_0 = mod(Sys.theta_0, pi);  

    U = -Sys.lambda*(3*cos(th+Sys.theta_0).^2-1)/2;
    P = exp(-U);
    P = P(1:n) + flip(P(n+1:2*n));
end

Running either of the above code now returns the error: Error using foldoridist
Orientational distribution folding are not supported for grid symmetry ''.

Any help on this error would be greatly appreciated. The only place I see foldoridirst mentioned in the code is for when Exp.Ordering isn't specified, however the first script of code here works when Exp.Ordering isn't included, but returns this error when Exp.Ordering is specified.

Thanks,

Harry