Finish least square and revisit oopeEseem g inh

data/digitized/expData_zech_aStructuralModelFor_qBand.csv

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from_bittl/PSI_trEPR/p2.txt

-9700.                MIKROWELLEN-FREQUENZ
-3436. 3476. 501      MAGNETFELD
-91 91                   GENAUIGKEIT
-2.00300 0.00000 0.00000
-0.00000 2.00260 0.00000
-0.00000 0.00000 2.00230 G-TENSOR P700+
-0.35                    LINIENBREITE P
+94000.                MIKROWELLEN-FREQUENZ
+33455. 33566.2 301      MAGNETFELD
+181 91                   GENAUIGKEIT
+2.00308 0.00000 0.00000
+0.00000 2.00263 0.00000
+0.00000 0.00000 2.00225 G-TENSOR P700+
+3.1                    LINIENBREITE P
 2.00620 0.00000 0.00000
-0.00000 2.00510 0.00000
+0.00000 2.00507 0.00000
 0.00000 0.00000 2.00220 G-TENSOR Qb-
-0.35                     LINIENBREITE Q
+2.5                     LINIENBREITE Q
 Q                       REFERENZSYSTEM
 0.0  90.0    		PHI,THETA
 83.0 128.0 10.0   	ALPHA,BETA,GAMMA
@@ -20,14 +20,14 @@ test2                   OUTPUT_FILENAME
 31.25 512                MAX.ESEEM-FT-FREQUENZ,FREQ-PUNKTE
 256                      HYPERFEIN_SCHRITTE
 0.                     LORENTZ_BREITE(MHz)
-0                       ANZAHL_DER_PROTONEN_AM_A1-
+3                       ANZAHL_DER_PROTONEN_AM_A1-
 -10.25 -1.472  0.000
 -1.472 -11.95  0.000
 0.000  0.000 -9.000
 0                       ANZAHL_DER_PROTONEN_AM_P+
- 0.1  0.0  0.0
- 0.0  0.1  0.0
- 0.0  0.0  0.1
+ 0.  0.0  0.0
+ 0.0  0.  0.0
+ 0.0  0.0  0.
 
 10.25  1.472  0.000
  1.472 11.95  0.000
@@ -38,3 +38,5 @@ test2                   OUTPUT_FILENAME
  0.0  0.0 -3.5       
 
  HFC Tensor A1- (9.4,12.8,9.0) 30 grd gedreht.
+ 3436. 3476. 501      MAGNETFELD
+

from_bittl/PSI_trEPR/test2_Pabs.asc

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util/averageOverSolidAngle.asv

+function outV = averageOverSolidAngle(inV, nTheta, nPhi, dim)
+
+[thetas, ~] = createthetaphigrid(nTheta, nPhi);
+
+if numel(dim) == 1
+    thetas = repmat(thetas, [nPhi, 1]);
+    weight = sin(thetas)/sum(thetas);
+    size(weight)
+    outV = sum(weight.*inV, dim);
+    outV = squeeze(outV);
+else
+    weight = sin(thetas)/sum(sin(thetas)*ones(1, nPhi), 'all');
+
+    weight = reshape(weight, [ones(1, dim(1) - 1), nTheta]);
+    outV = sum(weight.*inV, dim);
+    outV = squeeze(outV);
+end
+end
+

util/averageoversolidangle.m

+function outV = averageoversolidangle(inV, nTheta, nPhi, dim)
+
+[thetas, ~] = createthetaphigrid(nTheta, nPhi);
+
+if numel(dim) == 1
+    thetas = repmat(thetas, [nPhi, 1]);
+    weight = sin(thetas);
+    weight = weight/sum(weight);
+
+    weight = reshape(weight, [ones(1, dim - 1), nTheta*nPhi]);
+
+    outV = sum(weight.*inV, dim);
+    outV = squeeze(outV);
+else
+    weight = sin(thetas)/sum(sin(thetas)*ones(1, nPhi), 'all');
+
+    weight = reshape(weight, [ones(1, min(dim(1) - 1, 1)), nTheta]);
+    outV = sum(weight.*inV, dim);
+    outV = squeeze(outV);
+end
+end
+

util/calculateaplusaminusnohfi.m

+function [APlus, AMinus] = calculateaplusaminusnohfi(A, AFrame, nVers)
+    % For spin 1
+    Ahfi1Tensor = rotatematrixeuangles(diag(A(1, 1:3)), AFrame(1, 1:3));
+    Ahfi1 = squeeze( ...
+        sqrt( sum( (pagemtimes(Ahfi1Tensor', nVers)).^2)));
+    % For spin 2
+    Ahfi2Tensor = rotatematrixeuangles(diag(A(1, 4:6)), AFrame(1, 4:6));
+    Ahfi2 = squeeze( ...
+        sqrt( sum( (pagemtimes(Ahfi2Tensor', nVers)).^2)));
+
+    APlus = (Ahfi1 + Ahfi2)/2;  % MHz
+    AMinus = (Ahfi1 - Ahfi2)/2;  % MHz
+end
\ No newline at end of file

util/creategaxisinhbroadening.m

+function [gax, gInh] = creategaxisinhbroadening(g, glw, dgax)
+% [gax, gInh] = creategaxisinhbroadening(g, glw, dgax)
+% Here glw1 and glw2 are the lwpp, therefore the variance will be
+% lwpp*2
+gax = (g - glw):dgax:(g + glw);
+    
+% Inhomogeneously broadened gaussian distributions
+normTerm = sqrt(2/pi)/glw;
+gInh = normTerm*exp(-2 * (gax - g).^2 ./ glw^2);
+
+end
\ No newline at end of file

util/createthetaphigrid.m

+function [thetas, phis] = createthetaphigrid(nTheta, nPhi)
+% [thetas, phis] = createthetaphigrid(nTheta, nPhi)
+% 
+% Output thetas (nTheta, 1) and phis (nPhi, 1) in the interval from 0 to pi
+% Note: avoids theta = 0 and theta = pi. Avoids phi = pi.
+    
+thetas = linspace(0, 180, nTheta + 2)*pi/180;
+thetas = thetas(2:end - 1);
+thetas = thetas';
+phis = linspace(0, 180, nPhi + 1)*pi/180;
+phis = phis(1:end - 1);
+end
+