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41 changes: 39 additions & 2 deletions cif_pow.dic
Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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_

Expand Down Expand Up @@ -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.
;