diff --git a/cif_pow.dic b/cif_pow.dic index 2602a44..b9cb74d 100644 --- a/cif_pow.dic +++ b/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. ;