gtSymmetricReflections : used calculation of hklsp inside gtCrystSignedHKLs...

gtSymmetricReflections : used calculation of hklsp inside gtCrystSignedHKLs and already transform into rows as output. Removed trasposing from gtFillCrystFields

Signed-off-by: Laura Nervo <laura.nervo@esrf.fr>

1_preprocessing/gtFillCrystFields.m

@@ -321,12 +321,5 @@ function parameters = sfExpandData(parameters, phase_id)
     parameters.cryst(phase_id) = gtAddMatFile(parameters.cryst(phase_id), hklsymmetry, true, true, false);
     clear hklsymmetry;
 
-    % Transpose arrays to have rows
-
-    parameters.cryst(phase_id).hklsp       = parameters.cryst(phase_id).hklsp';
-    parameters.cryst(phase_id).thetatypesp = parameters.cryst(phase_id).thetatypesp';
-    parameters.cryst(phase_id).thetasp     = parameters.cryst(phase_id).thetasp';
-    parameters.cryst(phase_id).dspacingsp  = parameters.cryst(phase_id).dspacingsp';
-    parameters.cryst(phase_id).intsp       = parameters.cryst(phase_id).intsp';
 end % end of sfExpandData
 

zUtil_Cryst/gtSymmetricReflections.m

@@ -45,43 +45,35 @@ function results = gtSymmetricReflections(cryst, energy)
 symm = gtCrystGetSymmetryOperators(cryst.crystal_system, cryst.spacegroup);
 
 hkltypes_used = double(cryst.hkl);
-if size(hkltypes_used,2) > size(hkltypes_used,1)
+if isrow(hkltypes_used) % we want columns to give to gtCrystSignedHKLs
     hkltypes_used = hkltypes_used';
 end
 % 4 columns needed for hexagonal
-if strcmpi(cryst.crystal_system,'hexagonal') && size(hkltypes_used,2)==3
-    hkltypes_used(:,4) =  hkltypes_used(:,3);
-    hkltypes_used(:,3) = -hkltypes_used(:,1)-hkltypes_used(:,2);
+if strcmpi(cryst.crystal_system,'hexagonal') && size(hkltypes_used,1)==3
+    hkltypes_used(4,:) =  hkltypes_used(3,:);
+    hkltypes_used(3,:) = -hkltypes_used(1,:)-hkltypes_used(2,:);
 end
 
-hklsp     = [];
-hkl       = [];
-thtype    = [];
-intensity = [];
-mult      = [];
 
-% 4 columns needed for hexagonal
-for ii = 1:size(hkltypes_used,1)
-    allhkls_i = gtCrystSignedHKLs(hkltypes_used(ii,:), symm);
-    nhkls     = size(allhkls_i,1)/2;
-    hklsp     = [hklsp; allhkls_i(nhkls+1:end,:)];
-    hkl       = [hkl; repmat(hkltypes_used(ii,:),nhkls,1)];
-    thtype    = [thtype; repmat(ii,nhkls,1)];
+[~, ~, mult, hklsp, thtype]  = gtCrystSignedHKLs(hkltypes_used, symm);
+
+intensity = [];
+for ii = 1:length(hkltypes_used)
+    nhkls = mult(ii)/2;
     intensity = [intensity; repmat(cryst.int(ii),nhkls,1)];
-    mult      = [mult; nhkls*2];
 end
 
 Bmat = gtCrystHKL2CartesianMatrix(cryst.latticepar);
-dsp = gtCrystDSpacing(hklsp', Bmat);
-theta = gtCrystTheta(dsp, energy);
+dspacingsp = gtCrystDSpacing(hklsp', Bmat);
+thetasp    = gtCrystTheta(dspacingsp, energy);
 
 
-% simpler output (should ditch the hashtable)
-results.hklsp       = hklsp;
-results.thetasp     = theta';
-results.dspacingsp  = dsp';
-results.thetatypesp = thtype;
-results.intsp       = intensity;
-results.mult        = mult;
+% simpler output - rows output
+results.hklsp       = hklsp';
+results.thetasp     = thetasp;
+results.dspacingsp  = dspacingsp;
+results.thetatypesp = thtype';
+results.intsp       = intensity';
+results.mult        = mult';
 
 end % end of function