Merge pull request COMCIFS#198 from rowlesmr/add-example---pd_calc_overall

Add example - PD_CALC_OVERALL

Author: rowlesmr

cif_pow.dic

@@ -2052,7 +2052,7 @@ save_PD_CALC_OVERALL
     _definition.id                PD_CALC_OVERALL
     _definition.scope             Category
     _definition.class             Set
-    _definition.update            2016-10-18
+    _definition.update            2025-06-19
     _description.text
 ;
     Items in this category record overall features of the computed
@@ -2061,6 +2061,43 @@ save_PD_CALC_OVERALL
     _name.category_id             PD_GROUP
     _name.object_id               PD_CALC_OVERALL
     _category_key.name            '_pd_calc_overall.diffractogram_id'
+    _description_example.case
+;
+         _pd_diffractogram.id   DIFFRACTOGRAM_NUMBER_7
+         _pd_calc.method        Rietveld
+
+         _pd_calc_overall.component_presentation_order
+             [ PHASE_A_ID PHASE_B_ID PHASE_C_ID ]
+
+         loop_
+         _pd_data.point_id
+         _pd_meas.2theta_scan
+         _pd_meas.intensity_total
+         _pd_calc.intensity_total
+         _pd_calc.component_intensities_net
+         0   3.99875   1061.8   1076.653 [ 20.20 203.215 512.256 ]
+         1   4.03625   1053.9   1074.628 [ 21.34 204.535 513.156 ]
+         2   4.07375   1060.2   1072.667 [ 21.45 205.755 516.456 ]
+         3   4.11125   1017.3   1070.768 [ 21.55 206.975 513.256 ]
+         #...
+;
+    _description_example.detail
+;
+         Tabulation of diffraction data consisting of measured and
+         calculated data, where the calculated data also include intensities
+         ascribed to the different phases which make up the model. The phases to
+         which the intensities belong are given by the value of
+         _pd_calc_overall.component_presentation_order. These values correspond
+         to the _pd_phase.id values of the phases contributing to the current
+         diffractogram. As _pd_calc.component_intensities_net is used, the
+         intensities given do not include any background contribution.
+
+         The category key value associated with _pd_data.point_id is given
+         with every data point. The category key value associated with
+         _pd_calc_overall.diffractogram_id and _pd_data.diffractogram_id would
+         be taken as 'DIFFRACTOGRAM_NUMBER_7', the value of
+         _pd_diffractogram.id given in the data block.
+;
 
 save_
 
@@ -12849,5 +12886,5 @@ save_
        clarify that identical values refer to the same data point in each
        disparate loop; they cannot be assigned values independently.
 
-       Added example to PD_CHAR, _pd_diffractogram.id.
+       Added example to PD_CALC_OVERALL, PD_CHAR, _pd_diffractogram.id.
 ;