gtFillCrystFields : Made recommended the calculation of reflections using .csv / .dat files.

                    Moved calculation of symmetry operators from fable or from our code into dedicated sub-functions.

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

1_preprocessing/gtFillCrystFields.m

@@ -95,31 +95,30 @@ while (~phase_ok)
 
         %%%% get information from files or user %%%%%
         % Get reflection data
-        query = 'Do you want to generate reflection data using FABLE? (recommended) [y/n]';
-        test = inputwdefault(query, 'y');
+
+        query = 'Do you want to load reflection data from .csv or .dat files? (recommended) [y/n]';
+        test = inputwdefault(query, 'n');
         if (ismember(lower(test), {'y', 'yes'}))
-            parameters = sfGetReflectionInfoFromFable(parameters, phase_ndx);
+            parameters = sfGetReflectionInfoFromDataFiles(parameters, phase_ndx, xop_dir);
+            % expand the input data
+            parameters = sfExpandData(parameters, phase_ndx);
+            parameters = sfGetSymmCrystInfo(parameters, phase_id);
         else
-            query = 'Do you want to load reflection data from .csv or .dat files? [y/n]';
-            test = inputwdefault(query, 'n');
+            query = 'Do you want to generate reflection data using FABLE? [y/n]';
+            test = inputwdefault(query, 'y');
             if (ismember(lower(test), {'y', 'yes'}))
-                parameters = sfGetReflectionInfoFromDataFiles(parameters, phase_ndx, xop_dir);
+                parameters = sfGetReflectionInfoFromFable(parameters, phase_ndx);
+                parameters = sfGetSymmCrystInfoFromFable(parameters, phase_id);
             else
                 parameters = sfGetReflectionInfoFromUser(parameters, phase_ndx);
+                % expand the input data
+                parameters = sfExpandData(parameters, phase_ndx);
+                parameters = sfGetSymmCrystInfo(parameters, phase_id);
             end
-            % expand the input data
-            parameters = sfExpandData(parameters, phase_ndx);
         end
 
-    end
+    end % not loading parameters file
     
-    % symmetry operators from fable calculation
-    [symm, sg] = gtCrystCalculateSymmetryOperators(phase_ndx, parameters.cryst(phase_ndx).spacegroup, parameters.cryst(phase_ndx).crystal_system);
-    parameters.cryst(phase_ndx).sg   = sg;
-    parameters.cryst(phase_ndx).symm = symm;
-
-    clear symm sg
-
     % Check things look okay
     query = 'Do you want to look at the contents of cryst for this phase? [y/n]';
     test = inputwdefault(query, 'y');
@@ -276,8 +275,18 @@ function parameters = sfGetReflectionInfoFromFable(parameters, phase_id)
     parameters.cryst(phase_id) = gtAddMatFile(parameters.cryst(phase_id), list, true, false, false, false, false);
 
     clear list
+end% end of sfGetReflectionInfoFromFable
 
-end % end of sfGetReflectionInfoFromFable
+function parameters = sfGetSymmCrystInfoFromFable(parameters, phase_id)
+
+    % symmetry operators from fable calculation
+    [symm_unique, symm_all] = gtCrystCalculateSymmetryOperators(phase_id, parameters.cryst(phase_id).spacegroup, parameters.cryst(phase_id).crystal_system);
+    parameters.cryst(phase_id).symm_unique = symm_unique;
+    parameters.cryst(phase_id).symm_all = symm_all;
+
+    clear symm_unique symm_all
+
+end % end of sfGetSymmCrystInfoFromFable
 
 function parameters = sfGetReflectionInfoFromUser(parameters, phase_id)
 % get info interactively
@@ -333,11 +342,16 @@ function parameters = sfExpandData(parameters, phase_id)
     hklsymmetry = gtSymmetricReflections(parameters.cryst(phase_id), parameters.acq.energy);
     parameters.cryst(phase_id) = gtAddMatFile(parameters.cryst(phase_id), hklsymmetry, true, true, false);
     clear hklsymmetry;
-    
+end % end of sfExpandData
+
+function parameters = sfGetSymmCrystInfo(parameters, phase_id)
+
     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     % Calculating symmetry operators
     %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     parameters.cryst(phase_id).symm = gtCrystGetSymmetryOperators(parameters.cryst(phase_id).crystal_system);
 
-end % end of sfExpandData
+end % end of sfGetSymmCrystInfo
+
+