diff --git a/cif_pow.dic b/cif_pow.dic index 6664bcb..fe53c72 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -4317,7 +4317,7 @@ save_PD_DATA _definition.id PD_DATA _definition.scope Category _definition.class Loop - _definition.update 2022-10-11 + _definition.update 2025-06-25 _description.text ; The PD_DATA category is a "container" category that is defined @@ -4326,6 +4326,13 @@ save_PD_DATA As PD_CALC, PD_MEAS, and PD_PROC are all subcategories of this category, the various items belonging to those categories may be looped together or separately, as desired. + + The data contained within PD_DATA and its subcategories only + represent one-dimensional datasets, that is, intensity as some + function of 2θ, d-spacing, time-of-flight, position, or other + applicable diffraction-related coordinate as defined in PD_MEAS + or PD_PROC. Higher dimensional data must first be reduced in some + manner before it can be assigned to data names in PD_PROC. ; _name.category_id PD_GROUP _name.object_id PD_DATA @@ -4497,13 +4504,19 @@ save_PD_CALC _definition.id PD_CALC _definition.scope Category _definition.class Loop - _definition.update 2022-10-11 + _definition.update 2025-06-25 _description.text ; This section is used for storing a computed diffractogram trace. This may be a simulated powder pattern for a material from a program such as LAZY/PULVERIX or the computed intensities from a Rietveld refinement. + + The intensities contained within PD_CALC represent one-dimensional + datasets, that is, intensity as a function of _pd_calc.point_id. + 2θ, d-spacing, time-of-flight, position, or other applicable + diffraction-related coordinate. Intensities can be assigned to each + data point through the equivalent *.point_id in PD_MEAS or PD_PROC. ; _name.category_id PD_DATA _name.object_id PD_CALC @@ -4762,7 +4775,7 @@ save_PD_MEAS _definition.id PD_MEAS _definition.scope Category _definition.class Loop - _definition.update 2025-04-18 + _definition.update 2025-06-25 _description.text ; This section contains the measured diffractogram prior to @@ -4782,6 +4795,13 @@ save_PD_MEAS as the square root of the number of counts recorded, should use the _pd_meas.counts_* fields. All other intensity values should be recorded using _pd_meas.intensity_*. + + The data contained within PD_MEAS only represent one-dimensional + datasets, that is, intensity as some function of 2θ, d-spacing, + time-of-flight, position, or other applicable diffraction-related + coordinate as defined. Higher dimensional data must first be reduced + in some manner before it can be assigned to data names in these + categories. ; _name.category_id PD_DATA _name.object_id PD_MEAS @@ -4938,6 +4958,35 @@ save_pd_meas.2theta_scan_su save_ +save_pd_meas.channel + + _definition.id '_pd_meas.channel' + _definition.update 2025-06-26 + _description.text +; + A number which identifies the channel number, detector element, or + other subsection of a position-sensitive, energy-dispersive or other + multiple-one-dimensional-detector instrument for which there is an + intensity we can record separately. Typically used when raw counts or + intensity are recorded as a function of channel number, prior to + conversion to physical units. + + Calibration information to convert channel numbers to Q, energy, + wavelength, angle etc. should be described using PD_CALIB_XCOORD and/or + PD_CALIBRATION data items. If _pd_calibration.conversion_eqn is + used, the value of _pd_meas.channel should be the number to be used + in the equation. +; + _name.category_id pd_meas + _name.object_id channel + _type.purpose Number + _type.source Assigned + _type.container Single + _type.contents Integer + _units.code none + +save_ + save_pd_meas.counts_background _definition.id '_pd_meas.counts_background' @@ -5095,21 +5144,17 @@ save_pd_meas.detector_id _definition.id '_pd_meas.detector_id' _alias.definition_id '_pd_meas_detector_id' - _definition.update 2023-06-09 + _definition.update 2025-06-26 _description.text ; - A code which identifies the detector or channel number in a - position-sensitive, energy-dispersive or other multiple-detector - instrument for which the individual instrument geometry is being - defined. This code should match the code name used for + A code which identifies the detector from which the data were + collected. This code should match the code name used for _pd_instr_detector.id. - Calibration information, such as angle offsets or a calibration - function to convert channel numbers to Q, energy, wavelength, - angle etc. should be described using PD_CALIB_XCOORD and/or - PD_CALIBRATION data items. If _pd_calibration.conversion_eqn is - used, the detector IDs should be the number to be used in the - equation. + This data name should not be used to describe channel + number in a position-sensitive, energy-dispersive or other + multiple-detector instrument; see _pd_meas.channel for this + use-case. ; _name.category_id pd_meas _name.object_id detector_id @@ -5541,12 +5586,20 @@ save_PD_PROC _definition.id PD_PROC _definition.scope Category _definition.class Loop - _definition.update 2025-04-18 + _definition.update 2025-06-25 _description.text ; This section contains the diffraction data set after processing and application of correction terms. If the data set is reprocessed, this section may be replaced. + + The data contained within PD_PROC only represent one-dimensional + datasets, that is, intensity as some function of 2θ, d-spacing, + time-of-flight, position, or other applicable diffraction-related + coordinate as defined. Higher dimensional data must first be reduced + in some manner before it can be assigned to data names in this + category. + ; _name.category_id PD_DATA _name.object_id PD_PROC @@ -6378,39 +6431,50 @@ save_PD_INSTR _definition.id PD_INSTR _definition.scope Category _definition.class Set - _definition.update 2023-01-12 + _definition.update 2025-06-24 _description.text ; - This section contains information relevant to the instrument + This category contains information relevant to the instrument used for the diffraction measurement. For most laboratories, very little of this information will change, so a standard file may be prepared and included with each data set. + Formally, PD_INSTR defines data names which record information from + the source to the specimen, whilst PD_INSTR_DETECTOR records + information about the instrument from the specimen to the + detector(s). Both categories use data names of the form _pd_instr.*. + Note that several definitions in the core CIF dictionary are relevant here. For example, use: + _diffrn_radiation.id to identify to the source as a whole, + _diffrn_radiation_wavelength.id to identify the wavelength, _diffrn_radiation_wavelength.value for the source wavelength, _diffrn_radiation_wavelength.type for the X-ray wavelength type, _diffrn_source.device and _diffrn_source.details for the radiation source, _diffrn_radiation.polarisn_ratio for the source polarization, _diffrn_radiation.probe for the radiation type. - For data sets measured with partially monochromatized radiation, + + For diffractograms measured with partially monochromatized radiation, for example, where both Kα~1~ and Kα~2~ are present, it is important that all wavelengths present are included in a - loop_ using _diffrn_radiation_wavelength.value to define the - wavelength and _diffrn_radiation_wavelength.wt to define the - relative intensity of that wavelength. It is required that - _diffrn_radiation_wavelength.id also be present in the - wavelength loop. It may also be useful to - create a "dummy" ID to use for labelling + loop: + _diffrn_radiation_wavelength.id to identify each individual wavelength, + _diffrn_radiation_wavelength.value for each wavelength, + _diffrn_radiation_wavelength.wt the relative intensity of that wavelength + + _diffrn_radiation_wavelength.id is used to link wavelengths to peaks + (PD_PEAKS) and/or reflections (REFLN), allowing d-spacings to be calculated. + + It may also be useful to create a "dummy" ID to use for labelling peaks/reflections where the Kα~1~ and Kα~2~ wavelengths are not resolved. Set _diffrn_radiation_wavelength.wt to be 0 for such a dummy ID. - In the PD_INSTR definitions, the term monochromator refers - to a primary beam (pre-specimen) monochromator and the term - analyser refers to post-diffraction (post-specimen) - monochromator. The analyser may be fixed for specific - wavelength or may be capable of being scanned. + In the PD_INSTR definitions, the term "monochromator" refers to a + primary beam (pre-specimen) monochromator and the term "analyser" + refers to post-diffraction (post-specimen) monochromator. The + analyser may be fixed for specific wavelength or may be capable + of being scanned. It is strongly recommended that the core dictionary term _diffrn_radiation.probe (specifying the nature of the radiation @@ -6581,10 +6645,12 @@ save_pd_instr.dist_mono_spec _definition.id '_pd_instr.dist_mono_spec' _alias.definition_id '_pd_instr_dist_mono/spec' - _definition.update 2014-06-20 + _definition.update 2025-06-25 _description.text ; - Specifies distances in millimetres from the monochromator to the specimen. + Specifies distances in millimetres from the monochromator to the centre + of the specimen along the mean beam path. + Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; @@ -6603,11 +6669,13 @@ save_pd_instr.dist_src_mono _definition.id '_pd_instr.dist_src_mono' _alias.definition_id '_pd_instr_dist_src/mono' - _definition.update 2023-01-06 + _definition.update 2025-06-25 _description.text ; Specifies distance in millimetres from the radiation source to - the monochromator. Note that *_src_spec is used in place of + the monochromator along the mean beam path. + + Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use. ; _name.category_id pd_instr @@ -6625,11 +6693,13 @@ save_pd_instr.dist_src_spec _definition.id '_pd_instr.dist_src_spec' _alias.definition_id '_pd_instr_dist_src/spec' - _definition.update 2023-01-06 + _definition.update 2025-06-25 _description.text ; Specifies distances in millimetres from the radiation source to - the specimen. Note that *_src_spec is used in place of + the centre of the specimen along the mean beam path. + + Note that *_src_spec is used in place of *_src_mono and *_mono_spec if there is no monochromator in use ; _name.category_id pd_instr @@ -6918,6 +6988,24 @@ save_pd_instr.monochr_pre_spec save_ +save_pd_instr.radiation_id + + _definition.id '_pd_instr.radiation_id' + _definition.update 2025-06-24 + _description.text +; + The radiation source (see _diffrn_radiation.id) of the instrument. +; + _name.category_id pd_instr + _name.object_id radiation_id + _name.linked_item_id '_diffrn_radiation.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Word + +save_ + save_pd_instr.slit_ax_mono_spec _definition.id '_pd_instr.slit_ax_mono_spec' @@ -7306,19 +7394,25 @@ save_PD_INSTR_DETECTOR _definition.update 2023-01-06 _description.text ; - This section contains information relevant to the detector + This category contains information relevant to the detector geometry used for the diffraction measurement. For most laboratories, very little of this information will change, so a standard file may be prepared and included with each data set. - The term analyser refers to post-diffraction (post-specimen) + Data items from this category must be combined with those from + PD_INSTR to form a description of the instrument. The instrument used + with the detector(s) defined here should be recorded using + _pd_instr_detector.instr_id. Both categories use data names of the form + _pd_instr.*. + + The term "analyser" refers to post-diffraction (post-specimen) monochromator. The analyser may be fixed for specific wavelength or may be capable of being scanned. For multiple-detector instruments it may be necessary to loop the *_anal_detc or *_spec_detc values (for _pd_instr.dist_*, _pd_instr.divg_*, _pd_instr.slit_* and _pd_instr.soller_*) with - the detector ID's (_pd_instr_detector.id). + the detector IDs (_pd_instr_detector.id). ; _name.category_id PD_GROUP _name.object_id PD_INSTR_DETECTOR @@ -7352,10 +7446,12 @@ save_pd_instr.dist_anal_detc _definition.id '_pd_instr.dist_anal_detc' _alias.definition_id '_pd_instr_dist_anal/detc' - _definition.update 2016-10-20 + _definition.update 2025-06-25 _description.text ; - Specifies the distance in millimetres from the analyser to the detector. + Specifies the distance in millimetres from the analyser to the + detector along the mean beam path. + Note that *_spec_detc is used in place of *_anal_detc if there is no analyser in use. ; @@ -7374,11 +7470,13 @@ save_pd_instr.dist_spec_anal _definition.id '_pd_instr.dist_spec_anal' _alias.definition_id '_pd_instr_dist_spec/anal' - _definition.update 2023-01-06 + _definition.update 2025-06-25 _description.text ; - Specifies distances in millimetres from the specimen to the - analyser. Note that *_spec_detc is used in place of *_spec_anal + Specifies distances in millimetres from the centre of the + specimen to the analyser along the mean beam path. + + Note that *_spec_detc is used in place of *_spec_anal if there is no analyser in use. ; _name.category_id pd_instr_detector @@ -7396,11 +7494,15 @@ save_pd_instr.dist_spec_detc _definition.id '_pd_instr.dist_spec_detc' _alias.definition_id '_pd_instr_dist_spec/detc' - _definition.update 2023-01-06 + _definition.update 2025-06-25 _description.text ; - Specifies distance in millimetres from the specimen to the - detector. Note that *_spec_anal and *_anal_detc are used + Specifies distance in millimetres from the centre of the + specimen to the detector. If the detector is not a point detector, + then the distance refers to the shortest distance from the + specimen to the detector. + + Note that *_spec_anal and *_anal_detc are used instead of *_spec_detc if there is an analyser in use. ; _name.category_id pd_instr_detector @@ -7924,16 +8026,62 @@ save_pd_instr.soller_eq_spec_detc save_ +save_pd_instr_detector.diffrn_detector_id + + _definition.id '_pd_instr_detector.diffrn_detector_id' + _definition.update 2025-06-26 + _description.text +; + Identifier of a detector used for data collection described using data names + from the DIFFRN_DECTECTOR category in the imgCIF and core dictionaries. +; + _name.category_id pd_instr_detector + _name.object_id diffrn_detector_id + _name.linked_item_id '_diffrn_detector.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Text + +save_ + +save_pd_instr_detector.diffrn_id + + _definition.id '_pd_instr_detector.diffrn_id' + _definition.update 2025-06-30 + _description.text +; + A diffrn id (see _diffrn.id) associated with the pdCIF detector. + + This dataname holds a value for _diffrn_detector.diffrn_id used + only (in combination with the _pd_instr_detector.diffrn_detector_id + value) to locate a detector in the diffrn_detector list. Always use + _pd_diffractogram.diffrn_id to indicate diffraction conditions. +; + _name.category_id pd_instr_detector + _name.object_id diffrn_id + _name.linked_item_id '_diffrn.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Word + +save_ + save_pd_instr_detector.id _definition.id '_pd_instr_detector.id' - _definition.update 2023-06-09 + _definition.update 2025-06-26 _description.text ; - A code which identifies the detector or channel number in a + An arbitrary code which identifies the detector. + + It should not be used to describe a channel number in a position-sensitive, energy-dispersive or other multiple-detector instrument for which the individual instrument geometry is being - defined. Where a single detector is used, this may be omitted. + defined. + + See also _pd_meas.detector_id and _pd_meas.channel. ; _name.category_id pd_instr_detector _name.object_id id @@ -7944,6 +8092,24 @@ save_pd_instr_detector.id save_ +save_pd_instr_detector.instr_id + + _definition.id '_pd_instr_detector.instr_id' + _definition.update 2025-06-24 + _description.text +; + The instrument (see _pd_instr.id) to which the detector belongs. +; + _name.category_id pd_instr_detector + _name.object_id instr_id + _name.linked_item_id '_pd_instr.id' + _type.purpose Link + _type.source Related + _type.container Single + _type.contents Text + +save_ + save_PD_MEAS_INFO_AUTHOR _definition.id PD_MEAS_INFO_AUTHOR @@ -13510,4 +13676,37 @@ save_ information about the wavelength. Added _pd_meas_overall.step_count_time. + + Update PD_INSTR and PD_INSTR_DETECTOR descriptions. + + Added _pd_instr.radiation_id and _pd_instr_detector.instr_id. + + Descriptions of PD_DATA, PD_CALC, PD_MEAS, and PD_PROC updated + to make explicit that they can only represent one-dimensional + data. + + Update descriptions of _pd_instr.dist* to define distance for + non-point detectors and to specify the specimen centre as the + point of interest. + + Add _pd_instr_detector.diffrn_detector_id to link a pdCIF to a + _diffrn_detector.id detector, particularly for imgCIF. + + Added _pd_meas.channel to explicitly refer to channel number + in a diffractogram, rather than requiring _pd_meas.detector_id + to fulfill two disparate duties. + + Update description of _pd_instr_detector.id to frown on its use as + a channel number descriptor. + + Update description of _pd_meas.detector_id to delegate its use as + channel number to _pd_meas.channel. It is still possible to refer + to channel numbers here, but not prefered. + + Add _pd_instr_detector.diffrn_id to maintain compatibility with + imgCIF for DIFFRN_DETECTOR. This value would not normally be used, + as detailing them all would entail repeating all instrument details + for all _diffrn.id values. In practice, the value associated with + _pd_diffractogram.diffrn_id would be used when looking up this + information, where required. ;