Merge branch 'master' into examples-PD_PROC_LS

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_
 
@@ -2708,7 +2745,7 @@ save_PD_CALIB_INCIDENT_INTENSITY
     _definition.id                PD_CALIB_INCIDENT_INTENSITY
     _definition.scope             Category
     _definition.class             Set
-    _definition.update            2023-06-10
+    _definition.update            2025-06-19
     _description.text
 ;
     This section defines the parameters used for the incident intensity
@@ -2727,6 +2764,58 @@ save_PD_CALIB_INCIDENT_INTENSITY
     _name.object_id               PD_CALIB_INCIDENT_INTENSITY
     _category_key.name            '_pd_calib_incident_intensity.instr_id'
 
+    loop_
+      _description_example.case
+      _description_example.detail
+;
+        _pd_calib_incident_intensity.instr_id           a3643812
+        _pd_calib_incident_intensity.incident_counts    4231
+        _pd_calib_incident_intensity.special_details    'From beam monitor.'
+;
+;
+        The number of counts incident on the specimen in the instrument
+        identified as a3643812 is 4231, as measured by a beam monitor. The
+        uncertainty on the incident counts is given as the square root of the
+        counts.
+;
+;
+        _pd_calib_incident_intensity.instr_id                9deaa4f1
+        _pd_calib_incident_intensity.incident_intensity      453.3
+        _pd_calib_incident_intensity.incident_intensity_su     1.6
+        _pd_calib_incident_intensity.diffractogram_id        STANDARD_30ffb964
+        _pd_calib_incident_intensity.phase_id                SRM1796_15341c3a
+;
+;
+        In the instrument identified as 9deaa4f1, the intensity incident on the
+        specimen is 453.3 ± 1.6. This was determined through an analysis of
+        the diffractogram, STANDARD_30ffb964, which contains the phase,
+        SRM1796_15341c3a.
+;
+;
+        _pd_instr.id           a3643812
+        _pd_diffractogram.id   WHITE_POWDER
+
+        loop_
+        _pd_data.point_id
+        _pd_meas.2theta_scan
+        _pd_meas.counts_total
+        _pd_proc.intensity_total
+        _pd_proc.intensity_total_su
+        1   10.02   2774   0.6556   0.0160
+        2   10.04   2923   0.6909   0.0166
+        3   10.06   3096   0.7317   0.0173
+        4   10.08   3159   0.7466   0.0176
+        # ...
+;
+;
+        The measured intensities for the diffractogram "WHITE_POWDER"
+        collected on the instrument "a3643812" have been processed to
+        give the normalised intensity at each point in the scan using
+        the incident intensity calibration linked to that instrument.
+        The SU values have also been calculated for the
+        _pd_proc.intensity_total values.
+;
+
 save_
 
 save_pd_calib_incident_intensity.diffractogram_id
@@ -4006,7 +4095,7 @@ save_PD_CHAR
     _definition.id                PD_CHAR
     _definition.scope             Category
     _definition.class             Set
-    _definition.update            2023-06-04
+    _definition.update            2025-06-19
     _description.text
 ;
     This section contains experimental (non-diffraction) information relevant to
@@ -4027,6 +4116,15 @@ save_PD_CHAR
     _name.category_id             PD_GROUP
     _name.object_id               PD_CHAR
     _category_key.name            '_pd_char.id'
+    _description_example.case
+;
+         _pd_char.colour                   white
+         _pd_char.mass_atten_coef_mu_calc  4878
+         _pd_char.particle_morphology
+            'Large equiaxed chunks, approx. 3 mm  across.'
+         _pd_char.special_details
+            'Bottle labelled "corundum". MAC calculated from XRF.'
+;
 
 save_
 
@@ -6149,6 +6247,15 @@ save_pd_diffractogram.id
     _type.container               Single
     _type.contents                Text
 
+    loop_
+      _description_example.case
+         '1991-15-09T16:54:00Z|SEPD7234|B.Toby|SEPD.IPNS.ANL.GOV'
+         '76d675f5-9f0b-4bd9-8be3-1266edf74908'
+         'DIFFRACTOGRAM Z2'
+         'Insitu_pattern_0123'
+         'Synthesis number 1'
+         'white_030e391f'
+
 save_
 
 save_pd_diffractogram.spec_id
@@ -8938,50 +9045,55 @@ save_PD_PHASE_MASS
       _description_example.detail
 ;
          _audit.schema         Custom
+         _pd_diffractogram.id  A_DIFFRACTOGRAM
 
          loop_
-         _pd_phase_mass.diffractogram_id
          _pd_phase_mass.phase_id
          _pd_phase_mass.percent
          _pd_phase_mass.percent_su
-         A_DIFFRACTOGRAM   PHASE_1   45.45   0.42
-         A_DIFFRACTOGRAM   PHASE_2   37.42   0.63
-         A_DIFFRACTOGRAM   PHASE_3   17.13   0.53
+         PHASE_1   45.45   0.42
+         PHASE_2   37.42   0.63
+         PHASE_3   17.13   0.53
 ;
 ;
-         Tabulation of quantitative phase analysis data. The phase masses,
-         expressed as percentages of the entire specimen are given, along with
-         their associated standard uncertainties. The values are associated with
-         one diffractogram and three phases.
+         Tabulation of quantitative phase analysis data. The relative phase
+         masses, expressed as percentages of the entire specimen, are given
+         along with their associated standard uncertainties. The values are
+         associated with one diffractogram and three phases.
 
-         Blocks containing information about more than one phase must set a
-         non-default value for _audit.schema.
+         Blocks containing information about more than one phase or
+         diffractogram must set a non-default value for _audit.schema.
 ;
 
 ;
-         _audit.schema            Custom
+         _audit.schema         Custom
+
+         _pd_diffractogram.id  ANOTHER_DIFFRACTOGRAM
+
+         _pd_qpa_internal_std.mass_percent    25.000
+         _pd_qpa_internal_std.phase_id        PHASE_2
 
          loop_
          _pd_phase_mass.phase_id
          _pd_phase_mass.percent
-         _pd_phase_mass.percent_su
-         PHASE_1   45.45   0.42
-         PHASE_2   37.42   0.63
-         PHASE_3   17.13   0.53
+         _pd_phase_mass.absolute
+         _pd_phase_mass.original
+         PHASE_1   45.45   30.36   40.49
+         PHASE_2   37.42   25.00    0
+         PHASE_3   17.13   11.44   15.26
 ;
 ;
-         Tabulation of quantitative phase analysis data. The phase masses,
-         expressed as percentages of the entire specimen are given, along with
-         their associated standard uncertainties. The values are associated with
-         three phases.
+         Tabulation of quantitative phase analysis data.
 
-         The method of presentation given here would be associated with being
-         present in a block which already contains a _pd_diffractogram.id
-         data item; the value of _pd_phase_mass.diffractogram_id is linked to
-         that value.
+         The relative phase masses are given by _pd_phase_mass.percent, and as
+         we know that PHASE_2 is an internal standard, we can also
+         calculate the absolute mass percentages in the specimen, given by
+         _pd_phase_mass.absolute. We can then calculate the original mass
+         percentages, those present in the sample before adding the internal
+         standard, given by _pd_phase_mass.original.
 
-         When information about more than one phase is contained in a single
-         data block, _audit.schema should have a non-default value.
+         Blocks containing information about more than one phase or
+         diffractogram must set a non-default value for _audit.schema.
 ;
 
 save_
@@ -12895,5 +13007,6 @@ save_
        clarify that identical values refer to the same data point in each
        disparate loop; they cannot be assigned values independently.
 
-       Added exmaples to PD_PROC_LS
+       Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR,
+       _pd_diffractogram.id, PD_PHASE_MASS, PD_PROC_LS.
 ;