diff --git a/cif_pow.dic b/cif_pow.dic index 2f4a2c2..827ad7d 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -6114,7 +6114,7 @@ save_PD_DIFFRACTOGRAM _definition.id PD_DIFFRACTOGRAM _definition.scope Category _definition.class Set - _definition.update 2022-10-11 + _definition.update 2025-06-23 _description.text ; This category includes data names relating to a diffractogram @@ -6123,6 +6123,48 @@ save_PD_DIFFRACTOGRAM _name.category_id PD_GROUP _name.object_id PD_DIFFRACTOGRAM _category_key.name '_pd_diffractogram.id' + _description_example.case +; + _diffrn.id 'high temperature iron ore' + _diffrn.ambient_temperature 1273 + _diffrn.ambient_pressure 101.3 + + _pd_instr.id "Lab machine 1" + _pd_instr.geometry Bragg-Brentano + _pd_instr.detector_circle_radius 117.5 + + _pd_spec.id ABC123_03 + _pd_spec.prep_id ABC123_main + _pd_spec.description 'Iron ore from FeOre Inc. ID number ABC123' + _pd_spec.mount_mode reflection + + _pd_diffractogram.id 5d30dab0-3840-48e6-9dbd-3ea09c67217f + _pd_diffractogram.diffrn_id "high temperature iron ore" + _pd_diffractogram.instr_id "Lab machine 1" + _pd_diffractogram.spec_id ABC123_03 + + loop_ + _pd_meas.2theta_scan + _pd_proc.intensity_total + _pd_proc.ls_weight + _pd_calc.intensity_total + _pd_proc.intensity_bkg_calc + 5.01 43.364 0.0402 25.994961 25.994961 + 5.04 38.007 0.0505 26.200290 26.200290 + 5.07 38.318 0.0465 26.404083 26.404083 + 5.10 41.877 0.0452 26.606346 26.606346 + #... +; + _description_example.detail +; + A set of diffraction conditions, instrument settings, and specimen + information, are detailed with their respective id values. + A diffractogram is defined with a UUID, and then linked to those + diffraction conditions, instrument settings, and specimen information + through the relevant _pd_diffractogram.* data names. This says that + the diffractogram was collected under those conditions, with that + instrument, and that specimen. +; save_ @@ -13101,7 +13143,7 @@ save_ disparate loop; they cannot be assigned values independently. Added examples to PD_CALC_OVERALL, PD_CALIB_INCIDENT_INTENSITY, PD_CHAR, - _pd_diffractogram.id, PD_PEAK, _pd_phase.id, PD_PHASE_MASSS, PD_PREP, + PD_DIFFRACTOGRAM, PD_PEAK, _pd_phase.id, PD_PHASE_MASSS, PD_PREP, PD_PROC_LS, PD_QPA_CALIB_FACTOR, PD_SPEC. PD_CALIB_WAVELENGTH removed. _diffrn_radiation_wavelength.phase_id