gtCrystFindFamilies : Reads hklsp list from a grain and find the corresponding...

gtCrystFindFamilies : Reads hklsp list from a grain and find the corresponding hkl family. Saves hkl, thetatypesp, dspacingsp, mult info for each reflection assigned to the grain (sorting according to dspacing values - needs single values in this case).
                      Gives in the output extra info as thetatype, dpsacing, hkls, hklind for the complete list with the symmetrics.

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

zUtil_Cryst/gtCrystFindFamilies.m

@@ -2,25 +2,28 @@ function list = gtCrystFindFamilies(hklsp, cryst)
 % GTCRYSTFINDFAMILIES
 %     list = gtCrystFindFamilies(hklsp, cryst)
 %     ----------------------------------------
-%     From the hkl list, finds the unique families by calculating the d-spacing
+%     From the hklsp list, finds the unique families by calculating the d-spacing
 %     and then sorting in descending order
 %
 %     INPUT:
 %       hklsp = <double>     hk(i)l of reflections (n,3) or (n,4)
-%       Bmat  = <double>     B matrix (3,3)
+%       cryst = <struct>     parameters.cryst
 %
 %     OUTPUT:
 %       list  = <struct>     information about d-spacing, theta
 %           .hkl
 %           .hklsp
-%           .thetatype
 %           .thetatypesp
-%           .dspacing
 %           .dspacingsp
 %           .mult
-%           .indfam
-%           .table
-%           .tablesp
+%           .allshkls
+%           .allhklinds
+%           .allthetatype
+%           .alldspacing
+%           .ind
+%           .hklind
+%           .dspacingfam
+%           .hklfam
 
 % each row one reflection
 if size(hklsp,2) > size(hklsp,1)
@@ -37,35 +40,23 @@ symm = gtCrystGetSymmetryOperators(cryst.crystal_system, cryst.spacegroup);
 hkl = allshkls(ind,:);
 
 % calculate d-spacing
-dspacingsp = gtCrystDSpacing(allshkls', Bmat)';
+alldspacing = gtCrystDSpacing(allshkls', Bmat)';
+alldspacing = single(alldspacing); % needed to do unique
 
-[dspacingfam, indfam, thetatypesp] = unique(dspacingsp, 'stable');
+[dspacingfam, ~, allthetatype] = unique(alldspacing, 'stable');
 
-tablesp = [allshkls allhklinds dspacingsp thetatypesp];
-table = [hklsp hklind ind mult hkl];
-
-thetatype  = thetatypesp(ind);
-dspacing   = dspacingsp(ind);
-
-
-list.hkl          = hkl';
-list.hklsp        = hklsp';
-list.thetatype    = thetatype';
-list.dspacing     = dspacing';
+list.hkl          = double(hkl');
+list.hklsp        = double(hklsp');
+list.thetatypesp  = allthetatype(ind)';
+list.dspacingsp   = double(alldspacing(ind)');
 list.mult         = mult';
 list.allshkls     = allshkls';
 list.allhklinds   = allhklinds';
-list.allthetatype = thetatypesp';
-list.alldspacing  = dspacingsp';
-
-
-for ii=1:length(list.thetatype)
-    if size(hkl,2)==3
-        fprintf( '%3d %3d %3d %5d %5d\n',list.hkl(:,ii),list.thetatype(ii),list.mult(ii) );
-    elseif size(hkl,2)==4
-        fprintf( '%3d %3d %3d %3d %5d %5d\n',list.hkl(:,ii),list.thetatype(ii),list.mult(ii) );
-    end
-end
-
-
-end
+list.allthetatype = allthetatype';
+list.alldspacing  = alldspacing';
+list.ind          = ind';
+list.hklind       = hklind';
+list.dspacingfam  = double(dspacingfam');
+list.hklfam       = unique(hkl, 'rows');
+
+end % end of function