diff --git a/cif_pow.dic b/cif_pow.dic index ea524a6..2c501e8 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -46,91 +46,248 @@ save_PD_GROUP save_ -save_PD_AMORPHOUS +save_PD_AMORPHOUS_PEAK - _definition.id PD_AMORPHOUS + _definition.id PD_AMORPHOUS_PEAK _definition.scope Category _definition.class Loop - _definition.update 2023-01-08 + _definition.update 2023-06-18 _description.text ; - This section contains information about peaks in an amorphous phase + This category contains information about peaks in an amorphous phase extracted from the measured or, if present, the processed diffractogram. - Each peak in this table will have a unique label - (see _pd_amorphous.peak_id). + Each peak in will have a unique label (see _pd_amorphous.id). + + In the context of this category, an "amorphous" phase is a phase which does + not have atomic coordinates. An amorphous phase may consist solely of peaks. + Additionally, it could have one or more unit cell parameters, it could have + a space group, it could have a unit cell mass. One or more of the peaks + could be associated with an indexed reflection. See PD_PEAK for details on the specific peak parameters that may be - recorded. Each amorphous peak may or may not be associated with an indexed - reflection, and as such, an "amorphous" phase could represent a material - with an unknown crystal structure. Amorphous peaks do not correspond to - background, and should not be used as such. + recorded. Amorphous peaks do not correspond to background, and should not + be used as such. For such an application, see PD_BACKGROUND. + + To maintain complete generality, amorphous peak positions are given only in + terms of d spacing, and peak intensities as relative intensities. These are + then instantiated in a specific diffractogram by related data items in + PD_PEAK. + + The intensities given in this category must only be correct relative to each + other. In the most correct case, the intensities will represent structure + factor amplitudes, but this is not necessary Note that peak positions are customarily determined from the processed diffractogram, and thus corrections for position and intensity will have been previously applied. ; _name.category_id PD_GROUP - _name.object_id PD_AMORPHOUS + _name.object_id PD_AMORPHOUS_PEAK loop_ _category_key.name - '_pd_amorphous.peak_id' - '_pd_amorphous.phase_id' + '_pd_amorphous_peak.id' + '_pd_amorphous_peak.phase_id' + + _description_example.case +; + _pd_phase.id AMOR_PHASE + + loop_ + _pd_amorphous_peak.id + _pd_amorphous_peak.d_spacing + _pd_amorphous_peak.rel_intensity + _pd_amorphous_peak.peak_ids + _pd_amorphous_peak.diffractogram_ids + i 4.413 0.642 [ 1 a ] [ DIFFRACTOGRAM_A DIFFRACTOGRAM_B ] + ii 2.792 0.648 [ 2 b ] [ DIFFRACTOGRAM_A DIFFRACTOGRAM_B ] + iii 2.467 1 [ 3 c ] [ DIFFRACTOGRAM_A DIFFRACTOGRAM_B ] +; + _description_example.detail +; + This amorphous phase consists of three peaks. This phase has been used + in two diffractograms, DIFFRACTOGRAM_A and DIFFRACTOGRAM_B. To find the + exact peak position, width and intensity details, you must find the + peaks indexed with the given peak id and diffractogram id combinations. +; save_ -save_pd_amorphous.peak_id +save_pd_amorphous_peak.d_spacing - _definition.id '_pd_amorphous.peak_id' - _definition.update 2023-01-08 + _definition.id '_pd_amorphous_peak.d_spacing' + _definition.update 2023-06-18 _description.text ; - An arbitrary code is assigned to each peak in an amorphous phase. + Peak position as a d-spacing in angstroms. +; + _name.category_id pd_amorphous_peak + _name.object_id d_spacing + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code angstroms - Used to link with _pd_peak.id. Each peak will have a unique code. In cases - where two peaks are severely overlapped, it may be desirable to list them as - a single peak. +save_ - A peak ID must be included for every amorphous peak. +save_pd_amorphous_peak.d_spacing_su + + _definition.id '_pd_amorphous_peak.d_spacing_su' + _definition.update 2023-06-18 + _description.text ; - _name.category_id pd_amorphous - _name.object_id peak_id - _name.linked_item_id '_pd_peak.id' - _type.purpose Link + Standard uncertainty of _pd_amorphous_peak.d_spacing. +; + _name.category_id pd_amorphous_peak + _name.object_id d_spacing_su + _name.linked_item_id '_pd_amorphous_peak.d_spacing' + _units.code angstroms + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_amorphous_peak.diffractogram_ids + + _definition.id '_pd_amorphous_peak.diffractogram_ids' + _definition.update 2023-06-18 + _description.text +; + List of diffractogram id values (_pd_diffractogram.id) associated with this + amorphous peak. + + Must be give in the same order as _pd_amorphous_peak.peak_ids. + That is, the n^th^ value in _pd_amorphous_peak.peak_ids and the n^th^ value + in _pd_amorphous_peak.diffractogram_ids must correctly identify the peak + associated with this amorphous peak. +; + _name.category_id pd_amorphous_peak + _name.object_id diffractogram_ids + _type.purpose Encode + _type.source Assigned + _type.container List + _type.dimension '[]' + _type.contents Text + +save_ + +save_pd_amorphous_peak.id + + _definition.id '_pd_amorphous_peak.id' + _definition.update 2023-06-18 + _description.text +; + An arbitrary code to identify each peak in an amorphous phase. +; + _name.category_id pd_amorphous_peak + _name.object_id id + _type.purpose Key _type.source Assigned _type.container Single _type.contents Code save_ -save_pd_amorphous.peak_overall_id +save_pd_amorphous_peak.intensity - _definition.id '_pd_amorphous.peak_overall_id' - _definition.update 2023-04-13 + _definition.id '_pd_amorphous_peak.intensity' + _definition.update 2023-06-18 _description.text ; - A code linking to general information about peak description and - determination for the amorphous phase peaks. + Relative integrated area for the peak. This value must be obeyed by any + peaks used in a diffractogram which are assigned to peaks in this phase. + + This value, when properly calibrated, will represent a structure factor + amplitude, but this is not necessary. It is necessary that the value given + here must be such that it must be scaled by Lorentz-Polarisation, and other + such scaling factors, in order to be applied to a diffractogram. + + It is good practice to include SUs for these values. ; - _name.category_id pd_amorphous - _name.object_id peak_overall_id - _name.linked_item_id '_pd_peak_overall.id' - _type.purpose Link - _type.source Assigned + _name.category_id pd_amorphous_peak + _name.object_id intensity + _type.purpose Measurand + _type.source Derived _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code none + +save_ + +save_pd_amorphous_peak.intensity_su + + _definition.id '_pd_amorphous_peak.intensity_su' + _definition.update 2023-06-18 + _description.text +; + Standard uncertainty of _pd_amorphous_peak.intensity. +; + _name.category_id pd_amorphous_peak + _name.object_id intensity_su + _name.linked_item_id '_pd_amorphous_peak.intensity' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_amorphous_peak.peak_ids + + _definition.id '_pd_amorphous_peak.peak_ids' + _definition.update 2023-06-18 + _description.text +; + List of peak id values (_pd_peak.id) associated with this amorphous peak. + + Must be give in the same order as _pd_amorphous_peak.diffractogram_ids. + That is, the n^th^ value in _pd_amorphous_peak.peak_ids and the n^th^ value + in _pd_amorphous_peak.diffractogram_ids must correctly identify the peak + associated with this amorphous peak. +; + _name.category_id pd_amorphous_peak + _name.object_id peak_ids + _type.purpose Encode + _type.source Assigned + _type.container List + _type.dimension '[]' _type.contents Code save_ -save_pd_amorphous.phase_id +save_pd_amorphous_peak.peak_overall_ids - _definition.id '_pd_amorphous.phase_id' - _definition.update 2023-01-08 + _definition.id '_pd_amorphous_peak.peak_overall_ids' + _definition.update 2023-06-18 + _description.text +; + List of peak_overall id values (_pd_peak_overall.id) associated with this + amorphous peak. + + Must be give in the same order as _pd_amorphous_peak.peak_ids. +; + _name.category_id pd_amorphous_peak + _name.object_id peak_overall_ids + _type.purpose Encode + _type.source Assigned + _type.container List + _type.dimension '[]' + _type.contents ByReference + _type.contents_referenced_id '_pd_peak_overall.id' + +save_ + +save_pd_amorphous_peak.phase_id + + _definition.id '_pd_amorphous_peak.phase_id' + _definition.update 2023-06-18 _description.text ; The phase (see _pd_phase.id) to which the amorphous peak relates. ; - _name.category_id pd_amorphous + _name.category_id pd_amorphous_peak _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link @@ -140,6 +297,24 @@ save_pd_amorphous.phase_id save_ +save_pd_amorphous_peak.special_details + + _definition.id '_pd_amorphous_peak.special_details' + _definition.update 2023-06-18 + _description.text +; + Description of amorphous peak details that cannot otherwise be recorded + using other PD_AMORPHOUS data items. +; + _name.category_id pd_amorphous_peak + _name.object_id special_details + _type.purpose Describe + _type.source Recorded + _type.container Single + _type.contents Text + +save_ + save_PD_BACKGROUND _definition.id PD_BACKGROUND @@ -12615,8 +12790,6 @@ save_ Update definitions of _pd_phase.name, _pd_qpa_ext_std.phase_name, and _pd_qpa_int_std.phase_name to better represent their contents. - Created PD_AMORPHOUS. - Deprecate _pd_calib.std_internal_mass_percent and _pd_calib.std_internal_mass_percent_su. @@ -12693,6 +12866,8 @@ save_ Converted all 'Array' and 'Matrix'-type data items to be 'List', except _pd_pref_orient_march_dollase.hkl. + Created PD_AMORPHOUS_PEAK. + Change units of _pd_calib_incident_intensity.incident_* to counts_per_second and per_second.