fix small bug in pepper w eigenfields

easyspin/curry.m

@@ -286,7 +286,7 @@
 
 Exp.R_sample = p_samplerotmatrix(Exp.SampleRotation);
 
-[Exp,Opt] = p_symandgrid(Sys,Exp,Opt);
+[Exp,Opt,nOrientations] = p_symandgrid(Sys,Exp,Opt);
 
 % Process crystal orientations, crystal symmetry, and frame transforms
 [Orientations,nOrientations,~,~] = p_crystalorientations(Exp,Opt);

easyspin/pepper.m

@@ -576,8 +576,7 @@
 Opt.Intensity = anisotropicIntensities;
 
 % Set up grid etc.
-[Exp,Opt] = p_symandgrid(Sys,Exp,Opt);
-nOrientations = size(Exp.SampleFrame,1);
+[Exp,Opt,nOrientations] = p_symandgrid(Sys,Exp,Opt);
 
 % Fold orientational distribution function into grid region
 if partiallyOrderedSample
@@ -776,6 +775,7 @@
 xAxis = linspace(SweepRange(1),SweepRange(2),Exp.nPoints);
 Exp.deltaX = xAxis(2)-xAxis(1);
 
+
 %=======================================================================
 %=======================================================================
 %    SPECTRUM CONSTRUCTION (incl. INTERPOLATION and PROJECTION)
@@ -790,6 +790,7 @@
 logmsg(1,'-absorption spectrum construction----------------------');
 
 BruteForceSum = useEigenFields | Opt.BruteForce;
+
 axialGrid = Opt.nOctants==0;
 usingGrid = Opt.nOctants>=0;
 
@@ -885,6 +886,7 @@
     msg = '(separate transitions)';
   else
     nSpectra = 1;
+    msg = '';
   end
   spec = zeros(nSpectra,Exp.nPoints);
   logmsg(1,'  spectrum array size: %dx%d %s',size(spec,1),size(spec,2),msg);  
@@ -1121,9 +1123,13 @@
 
 else % if Opt.ImmediateBinning elseif ~BruteForceSum ...
 
-  logmsg(1,'  no interpolation',nOrientations);
-  logmsg(1,'  constructing stick spectrum');
+  logmsg(1,'  constructing stick spectrum (no interpolation)');
   logmsg(1,'  summation over %d orientations',nOrientations);
+
+  if ~isempty(Opt.separate)
+    error('Cannot return separate subspectra when constructing stick spectrum.');
+  end
+
   spec = zeros(1,Exp.nPoints);
   prefactor = (Exp.nPoints-1)/(SweepRange(2)-SweepRange(1));
   for iOri = 1:nOrientations

easyspin/private/p_symandgrid.m

@@ -20,7 +20,7 @@
 %   Opt.nOctants
 %   Opt.GridParams (for powders)
 
-function [Exp,Opt] = p_symandgrid(Sys,Exp,Opt)
+function [Exp,Opt,nOrientations] = p_symandgrid(Sys,Exp,Opt)
 
 logmsg(1,'-orientations------------------------------------------');
 

easyspin/saffron.m

@@ -301,7 +301,7 @@
 % Set up orientation loop
 Exp.R_sample = p_samplerotmatrix(Exp.SampleRotation);
 if ~isfield(Exp,'OriWeights')
-  [Exp,Opt] = p_symandgrid(Sys,Exp,Opt);
+  [Exp,Opt,nOrienations] = p_symandgrid(Sys,Exp,Opt);
 end
 % Process crystal orientations, crystal symmetry, and frame transforms
 [Orientations,nOrientations,nSites] = p_crystalorientations(Exp,Opt);

easyspin/salt.m

@@ -452,8 +452,7 @@
 end
 %====================================================================
 
-[Exp,Opt] = p_symandgrid(Sys,Exp,Opt);
-nOrientations = size(Exp.SampleFrame,1);
+[Exp,Opt,nOrientations] = p_symandgrid(Sys,Exp,Opt);
 
 % Fold orientational distribution function into grid region.
 if ~isempty(Exp.Ordering)

tests/resfieldseig_intensity_matrix.m → tests/pepper_eig_matrix.m

@@ -1,10 +1,9 @@
 function ok = test()
 
 %=======================================================
-% resfields_eig should give the same integral intensity as matrix diagonalization
-% (tested for isotropic powder and single crystal)
+% resfields_eig should give the same integral intensity as resfields
+% (tested using pepper simulation of isotropic powder and single crystal)
 %=======================================================
-clear Sys Exp
 
 Sys.g = 2.1;
 Sys.Nucs = '1H';
@@ -17,25 +16,25 @@
 
 % isotropic powder
 Opt.Method = 'matrix';
-[x,y1] = pepper(Sys,Exp,Opt);
+[B,spc1] = pepper(Sys,Exp,Opt);
 Opt.Method = 'eig';
-[x,y2] = pepper(Sys,Exp,Opt);
-dx = x(2)-x(1);
+[B,spc2] = pepper(Sys,Exp,Opt);
+dx = B(2)-B(1);
 
-integral_matrix = sum(y1)*dx;
-integral_resfields_eig = sum(y2)*dx;
+integral_matrix = sum(spc1)*dx;
+integral_resfields_eig = sum(spc2)*dx;
 
 ok(1) = areequal(integral_matrix,integral_resfields_eig,0.001,'abs');
 
 % single crystal
 Exp.SampleFrame = rand(1,3)*pi;
 Opt.Method = 'matrix';
-[x,y1] = pepper(Sys,Exp,Opt);
+[B,spc1] = pepper(Sys,Exp,Opt);
 Opt.Method = 'eig';
-[x,y2] = pepper(Sys,Exp,Opt);
-dx = x(2)-x(1);
+[B,spc2] = pepper(Sys,Exp,Opt);
+dx = B(2)-B(1);
 
-integral_matrix = sum(y1)*dx;
-integral_resfields_eig = sum(y2)*dx;
+integral_matrix = sum(spc1)*dx;
+integral_resfields_eig = sum(spc2)*dx;
 
 ok(2) = areequal(integral_matrix,integral_resfields_eig,0.001,'abs');

tests/salt_pt_threehalf_onehalf.m

@@ -1,25 +1,27 @@
 function ok = test(opt)
 
 %-------------------------------------------------------------
-%S=3/2, I=1/2
+% ENDOR spectrum of a S=3/2, I=1/2 system
 %-------------------------------------------------------------
 
 Sys.S = 3/2;
 Sys.D = 200;
 Sys.Nucs='1H';
 Sys.A = [3 5];
 Sys.lwEndor = 0.2;
+
 Exp.Field = 350;
 Exp.mwFreq = 9.5;
 Exp.Range = [0 30];
-Opt.Method='matrix';
-[x,a]=salt(Sys,Exp,Opt);
-Opt.Method='perturb2';
-[x,b]=salt(Sys,Exp,Opt);
-b=rescaledata(b,a,'minmax');
+
+Opt.Method = 'matrix';
+[nu,spc_matrix] = salt(Sys,Exp,Opt);
+Opt.Method = 'perturb2';
+[nu,spc_pt2] = salt(Sys,Exp,Opt);
+
 if opt.Display
-  plot(x,a,'k',x,b,'r');
+  plot(nu,spc_matrix,nu,spc_pt2);
   legend('matrix','perturb2');
 end
 
-ok = areequal(b,a,0.01,'rel');
+ok = areequal(spc_pt2,spc_matrix,0.01,'rel');