From c599313304b39ebbe465baea5ae49635faa20cc0 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Tue, 17 Jan 2023 22:18:18 +0800 Subject: [PATCH 01/12] created PD_CALIB_INTENSITY --- cif_pow.dic | 247 +++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 245 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index bb2ec9f..54ae2e3 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14,7 +14,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2023-01-16 + _dictionary.date 2023-01-17 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 3.11.10 @@ -871,6 +871,247 @@ save_pd_calib_d_to_tof.power save_ +save_PD_CALIB_INTENSITY + + _definition.id PD_CALIB_INTENSITY + _definition.scope Category + _definition.class Loop + _definition.update 2023-01-17 + _description.text +; + This section defines the parameters used for the intensity calibration of + the instrument which are used directly or indirectly in the interpretation + of this data set. The information in this section of the CIF should + generally be written when the intensities are first measured, but from then + on should remain unchanged. Loops may be used for calibration information + that differs by detector channel or ID. +; + _name.category_id PD_GROUP + _name.object_id PD_CALIB_INTENSITY + + loop_ + _category_key.name + '_pd_calib_intensity.detector_id' + '_pd_calib_intensity.id' + +save_ + +save_pd_calib_intensity.block_id + + _definition.id '_pd_calib_intensity.block_id' + _definition.update 2023-01-17 + _description.text +; + A block ID code identifying the diffractogram from which the intensity + calibration was taken, if it was calibrated by a specimen. + + The data block containing the diffraction pattern will be identified with a + _pd_block.id code matching the code in _pd_calib_intensity.block_id. +; + _name.category_id pd_calib_intensity + _name.object_id block_id + _name.linked_item_id '_pd_block.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Text + +save_ + +save_pd_calib_intensity.detector_id + + _definition.id '_pd_calib_intensity.detector_id' + _definition.update 2023-01-17 + _description.text +; + A code which identifies the detector or channel number in a + position-sensitive, energy-dispersive or other multiple-detector instrument. + Note that this code should match the code name used for + _pd_meas.detector_id. +; + _name.category_id pd_calib_intensity + _name.object_id detector_id + _name.linked_item_id '_pd_meas.detector_id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Code + +save_ + +save_pd_calib_intensity.detector_response + + _definition.id '_pd_calib_intensity.detector_response' + _definition.update 2023-01-17 + _description.text +; + A value that indicates the relative sensitivity of each detector. This can + compensate for differences in electronics, size and collimation. Usually, + one detector, or the mean for all detectors, will be assigned the value + of 1. +; + _name.category_id pd_calib_intensity + _name.object_id detector_response + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code none + +save_ + +save_pd_calib_intensity.detector_response_su + + _definition.id '_pd_calib_intensity.detector_response_su' + _definition.update 2023-01-17 + _description.text +; + Standard uncertainty of _pd_calib_intensity.detector_response. +; + _name.category_id pd_calib_intensity + _name.object_id detector_response_su + _name.linked_item_id '_pd_calib_intensity.detector_response' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_calib_intensity.diffractogram_id + + _definition.id '_pd_calib_intensity.diffractogram_id' + _definition.update 2023-01-17 + _description.text +; + A code which identifies the particular diffractogram from which this + intensity calibration was taken, if it was calibrated by a specimen. +; + _name.category_id pd_calib_intensity + _name.object_id diffractogram_id + _name.linked_item_id '_pd_diffractogram.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Text + +save_ + +save_pd_calib_intensity.id + + _definition.id '_pd_calib_intensity.id' + _definition.update 2023-01-17 + _description.text +; + A code to uniquely identify each intensity calibration. +; + _name.category_id pd_calib_intensity + _name.object_id id + _type.purpose Key + _type.source Assigned + _type.container Single + _type.contents Text + _enumeration.default . + +save_ + +save_pd_calib_intensity.incident_intensity + + _definition.id '_pd_calib_intensity.incident_intensity' + _definition.update 2023-01-17 + _description.text +; + A value that indicates the intensity incident on the specimen. This value + should be a constant for each diffractgram. For point-wise corrections, see + _pd_meas.intensity_monitor. +; + _name.category_id pd_calib_intensity + _name.object_id incident_intensity + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code none + +save_ + +save_pd_calib_intensity.incident_intensity_su + + _definition.id '_pd_calib_intensity.incident_intensity_su' + _definition.update 2023-01-17 + _description.text +; + Standard uncertainty of _pd_calib_intensity.incident_intensity. +; + _name.category_id pd_calib_intensity + _name.object_id incident_intensity_su + _name.linked_item_id '_pd_calib_intensity.incident_intensity' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_calib_intensity.phase_id + + _definition.id '_pd_calib_intensity.phase_id' + _definition.update 2023-01-17 + _description.text +; + A code which identifies the particular phase from which this intensity was + taken, if it was calibrated by a specimen. +; + _name.category_id pd_calib_intensity + _name.object_id phase_id + _name.linked_item_id '_pd_phase.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Text + +save_ + +save_pd_calib_intensity.phase_name + + _definition.id '_pd_calib_intensity.phase_name' + _definition.update 2023-01-17 + _description.text +; + Identity of material(s) used as an intensity standard. +; + _name.category_id pd_calib_intensity + _name.object_id phase_name + _type.purpose Describe + _type.source Recorded + _type.container Single + _type.contents Text + + loop_ + _description_example.case + 'NIST 640a Silicon standard' + 'Al2O3' + +save_ + +save_pd_calib_intensity.special_details + + _definition.id '_pd_calib_intensity.special_details' + _definition.update 2023-01-17 + _description.text +; + Description of intensity calibration details that cannot otherwise be + recorded using other PD_CALIB_INTENSITY data items +; + _name.category_id pd_calib_intensity + _name.object_id special_details + _type.purpose Describe + _type.source Recorded + _type.container Single + _type.contents Text + +save_ + save_PD_CALIB_OFFSET _definition.id PD_CALIB_OFFSET @@ -8424,7 +8665,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2023-01-16 + 2.5.0 2023-01-17 ; ## Retain above version number and increment date until final ## release @@ -8493,4 +8734,6 @@ save_ Renamed _pd_char.mass_atten_coef_mu_obs to _pd_char.mass_atten_coef_mu_meas. + + Created PD_CALIB_INTENSITY ; From 5b8de50b7e8340d5da4c24e839c1512ae3618b71 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Wed, 18 Jan 2023 21:31:20 +0800 Subject: [PATCH 02/12] remove superfluous phase_name --- cif_pow.dic | 22 ---------------------- 1 file changed, 22 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 54ae2e3..bdd9ed1 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -1072,28 +1072,6 @@ save_pd_calib_intensity.phase_id save_ -save_pd_calib_intensity.phase_name - - _definition.id '_pd_calib_intensity.phase_name' - _definition.update 2023-01-17 - _description.text -; - Identity of material(s) used as an intensity standard. -; - _name.category_id pd_calib_intensity - _name.object_id phase_name - _type.purpose Describe - _type.source Recorded - _type.container Single - _type.contents Text - - loop_ - _description_example.case - 'NIST 640a Silicon standard' - 'Al2O3' - -save_ - save_pd_calib_intensity.special_details _definition.id '_pd_calib_intensity.special_details' From c1a62de507643ba8a261fcd0cdd88a9987280afa Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Wed, 18 Jan 2023 21:49:57 +0800 Subject: [PATCH 03/12] added a little description of some example types of intensity calibration procedures --- cif_pow.dic | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/cif_pow.dic b/cif_pow.dic index bdd9ed1..74b505a 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -885,6 +885,17 @@ save_PD_CALIB_INTENSITY generally be written when the intensities are first measured, but from then on should remain unchanged. Loops may be used for calibration information that differs by detector channel or ID. + + Common intensity calibration procedures include, but are not limited to: + i) data collection from a standard amount of crystalline sample; + ii) the application of a known, uniform, flood-field; or + iii) scanning a detector bank across a peak, or the direct-beam. + + In the above examples, i) provides a method to assign a value to + _pd_calib_intensity.incident_intensity, to place different diffractograms on + a common scale, and ii) & iii) provide methods to assign values to + _pd_calib_intensity.detector_response, to place each detector on a common + scale. Note that these are only indicative examples. ; _name.category_id PD_GROUP _name.object_id PD_CALIB_INTENSITY From fe1f0cfd50854e30a9b1fc968f9e8b02f8f61d78 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Wed, 18 Jan 2023 22:01:52 +0800 Subject: [PATCH 04/12] add _pd_calib_intensity.incident_intensity to description of _pd_meas.intensity_monitor --- cif_pow.dic | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 74b505a..ab6c899 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14,7 +14,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2023-01-17 + _dictionary.date 2023-01-18 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 3.11.10 @@ -2500,13 +2500,15 @@ save_pd_meas.intensity_monitor _definition.id '_pd_meas.intensity_monitor' _alias.definition_id '_pd_meas_intensity_monitor' - _definition.update 2022-12-30 + _definition.update 2023-01-18 _description.text ; Intensity recorded at each measurement point as a function of angle, time, channel, or some other variable (see _pd_meas.2theta_ etc.). These intensities are measured by an incident-beam monitor to calibrate the flux on the specimen. + For a single value used to scale an entire diffractogram, see + _pd_calib_intensity.incident_intensity. Use these entries for measurements where intensity values are not counts (use _pd_meas.counts_* for event-counting @@ -8654,7 +8656,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2023-01-17 + 2.5.0 2023-01-18 ; ## Retain above version number and increment date until final ## release From fba6741ba4cc2197d709860aad7574e2f0d98870 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Wed, 18 Jan 2023 22:09:06 +0800 Subject: [PATCH 05/12] added _pd_calib_intensity.incident_counts --- cif_pow.dic | 34 ++++++++++++++++++++++++++++++++-- 1 file changed, 32 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index ab6c899..62013d1 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -1026,15 +1026,45 @@ save_pd_calib_intensity.id save_ +save_pd_calib_intensity.incident_counts + + _definition.id '_pd_calib_intensity.incident_counts' + _definition.update 2023-01-18 + _description.text +; + A value that indicates the number of counts incident on the specimen. This + value is be a constant for each diffractgram. For point-wise corrections, + see _pd_meas.counts_monitor. + + Standard uncertainties should not be quoted for this value. If the standard + uncertainties differ from the square root of the number of counts, + _pd_calib_intensity.incident_intensity should be used. +; + _name.category_id pd_calib_intensity + _name.object_id incident_counts + _type.purpose Number + _type.source Derived + _type.container Single + _type.contents Integer + _enumeration.range 0: + _units.code counts + +save_ + save_pd_calib_intensity.incident_intensity _definition.id '_pd_calib_intensity.incident_intensity' - _definition.update 2023-01-17 + _definition.update 2023-01-18 _description.text ; A value that indicates the intensity incident on the specimen. This value - should be a constant for each diffractgram. For point-wise corrections, see + is a constant for each diffractgram. For point-wise corrections, see _pd_meas.intensity_monitor. + + Use this entry for measurements where intensity values are not counts (use + _pd_calib_intensity.incident_counts for event-counting measurements, where + the standard uncertainty is estimated as the square root of the number of + counts). ; _name.category_id pd_calib_intensity _name.object_id incident_intensity From 84f0e68052e68026140c8d93d0d779f24a30ea66 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sat, 21 Jan 2023 13:15:39 +0800 Subject: [PATCH 06/12] created PD_CALIB_DETECTED_INTENSITY --- cif_pow.dic | 204 +++++++++++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 202 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index fb879da..d00e2dc 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14,7 +14,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2023-01-18 + _dictionary.date 2023-01-21 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 3.11.10 @@ -872,6 +872,204 @@ save_pd_calib_d_to_tof.power save_ +save_PD_CALIB_DETECTED_INTENSITY + + _definition.id PD_CALIB_DETECTED_INTENSITY + _definition.scope Category + _definition.class Loop + _definition.update 2023-01-21 + _description.text +; + This section defines the parameters used for the intensity calibration of + the detectors which are used directly or indirectly in the + interpretation of this data set. The information in this section of the CIF + should generally be written when the intensities are first measured, but + from then on should remain unchanged. Loops may be used for calibration + information that differs by detector channel or ID. + + Common intensity calibration procedures include, but are not limited to: + i) the application of a known, uniform, flood-field; or + ii) scanning a detector bank across a peak, or the direct-beam. + + The above examples provide experimental methods to assign values to + _pd_calib_intensity.detector_response, to place each detector on a common + scale. Note that these are only indicative examples. + + This category is only intended to record detector-related response to + a beam incident on the detector. To record variations in intensity during + the measurement of a diffractogram, see _pd_meas.intensity_monitor and + _pd_meas.counts_monitor. +; + _name.category_id PD_GROUP + _name.object_id PD_CALIB_DETECTED_INTENSITY + + loop_ + _category_key.name + '_pd_calib_detected_intensity.detector_id' + '_pd_calib_detected_intensity.id' + +save_ + +save_pd_calib_detected_intensity.block_id + + _definition.id '_pd_calib_detected_intensity.block_id' + _definition.update 2023-01-21 + _description.text +; + A block ID code identifying the diffractogram from which the intensity + calibration was taken, if it was calibrated by a specimen. + + The data block containing the diffraction pattern will be identified with a + _pd_block.id code matching the code in _pd_calib_intensity.block_id. +; + _name.category_id pd_calib_detected_intensity + _name.object_id block_id + _name.linked_item_id '_pd_block.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Text + +save_ + +save_pd_calib_detected_intensity.detector_id + + _definition.id '_pd_calib_detected_intensity.detector_id' + _definition.update 2023-01-21 + _description.text +; + A code which identifies the detector or channel number in a + position-sensitive, energy-dispersive or other multiple-detector instrument. + Note that this code should match the code name used for + _pd_meas.detector_id. +; + _name.category_id pd_calib_detected_intensity + _name.object_id detector_id + _name.linked_item_id '_pd_meas.detector_id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Code + +save_ + +save_pd_calib_detected_intensity.detector_response + + _definition.id + '_pd_calib_detected_intensity.detector_response' + _definition.update 2023-01-21 + _description.text +; + A value that indicates the relative sensitivity of each detector. This can + compensate for differences in electronics, size and collimation. Usually, + one detector, or the mean for all detectors, will be assigned the value + of 1. +; + _name.category_id pd_calib_detected_intensity + _name.object_id detector_response + _type.purpose Measurand + _type.source Derived + _type.container Single + _type.contents Real + _enumeration.range 0.0: + _units.code none + +save_ + +save_pd_calib_detected_intensity.detector_response_su + + _definition.id + '_pd_calib_detected_intensity.detector_response_su' + _definition.update 2023-01-21 + _description.text +; + Standard uncertainty of _pd_calib_detected_intensity.detector_response. +; + _name.category_id pd_calib_detected_intensity + _name.object_id detector_response_su + _name.linked_item_id + '_pd_calib_detected_intensity.detector_response' + _units.code none + + _import.get [{'file':templ_attr.cif 'save':general_su}] + +save_ + +save_pd_calib_detected_intensity.diffractogram_id + + _definition.id + '_pd_calib_detected_intensity.diffractogram_id' + _definition.update 2023-01-21 + _description.text +; + A code which identifies the particular diffractogram from which this + intensity calibration was taken, if it was calibrated by a specimen. +; + _name.category_id pd_calib_detected_intensity + _name.object_id diffractogram_id + _name.linked_item_id '_pd_diffractogram.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Text + +save_ + +save_pd_calib_detected_intensity.id + + _definition.id '_pd_calib_detected_intensity.id' + _definition.update 2023-01-21 + _description.text +; + A code to uniquely identify each intensity calibration. +; + _name.category_id pd_calib_intensity + _name.object_id id + _type.purpose Key + _type.source Assigned + _type.container Single + _type.contents Text + _enumeration.default . + +save_ + +save_pd_calib_detected_intensity.phase_id + + _definition.id '_pd_calib_detected_intensity.phase_id' + _definition.update 2023-01-21 + _description.text +; + A code which identifies the particular phase from which this intensity was + taken, if it was calibrated by a specimen. +; + _name.category_id pd_calib_detected_intensity + _name.object_id phase_id + _name.linked_item_id '_pd_phase.id' + _type.purpose Link + _type.source Assigned + _type.container Single + _type.contents Text + +save_ + +save_pd_calib_detected_intensity.special_details + + _definition.id '_pd_calib_detected_intensity.special_details' + _definition.update 2023-01-21 + _description.text +; + Description of detected intensity calibration details that cannot otherwise + be recorded using other PD_CALIB_DETECTED_INTENSITY data items +; + _name.category_id pd_calib_intensity + _name.object_id special_details + _type.purpose Describe + _type.source Recorded + _type.container Single + _type.contents Text + +save_ + save_PD_CALIB_INTENSITY _definition.id PD_CALIB_INTENSITY @@ -8695,7 +8893,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2023-01-18 + 2.5.0 2023-01-21 ; ## Retain above version number and increment date until final ## release @@ -8768,4 +8966,6 @@ save_ Created PD_CALIB_INTENSITY Updated _pd_phase.name + + Created PD_CALIB_DETECTED_INTENSITY ; From 0a225ad40c7493e8f37fc35385d5dcd07e377894 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sat, 21 Jan 2023 13:23:51 +0800 Subject: [PATCH 07/12] Created PD_CALIB_INCIDENT_INTENSITY --- cif_pow.dic | 176 ++++++++++++++++------------------------------------ 1 file changed, 54 insertions(+), 122 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index d00e2dc..0f2a5f1 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -1070,55 +1070,45 @@ save_pd_calib_detected_intensity.special_details save_ -save_PD_CALIB_INTENSITY +save_PD_CALIB_INCIDENT_INTENSITY - _definition.id PD_CALIB_INTENSITY + _definition.id PD_CALIB_INCIDENT_INTENSITY _definition.scope Category _definition.class Loop - _definition.update 2023-01-17 + _definition.update 2023-01-21 _description.text ; - This section defines the parameters used for the intensity calibration of - the instrument which are used directly or indirectly in the interpretation - of this data set. The information in this section of the CIF should - generally be written when the intensities are first measured, but from then - on should remain unchanged. Loops may be used for calibration information - that differs by detector channel or ID. - - Common intensity calibration procedures include, but are not limited to: - i) data collection from a standard amount of crystalline sample; - ii) the application of a known, uniform, flood-field; or - iii) scanning a detector bank across a peak, or the direct-beam. + This section defines the parameters used for the incident intensity + calibration of the instrument which is used directly or indirectly in the + interpretation of this data set. The information in this section of the CIF + should generally be written when the intensities are first measured, but + from then on should remain unchanged. - In the above examples, i) provides a method to assign a value to - _pd_calib_intensity.incident_intensity, to place different diffractograms on - a common scale, and ii) & iii) provide methods to assign values to - _pd_calib_intensity.detector_response, to place each detector on a common - scale. Note that these are only indicative examples. + One common intensity calibration procedures involves data collection from a + standard amount of crystalline sample, which allows a value to be assigned + to _pd_calib_intensity.incident_intensity, to place different diffractograms + on a common scale. Note that this is only an indicative example. ; _name.category_id PD_GROUP - _name.object_id PD_CALIB_INTENSITY - - loop_ - _category_key.name - '_pd_calib_intensity.detector_id' - '_pd_calib_intensity.id' + _name.object_id PD_CALIB_INCIDENT_INTENSITY + _category_key.name '_pd_calib_intensity.id' save_ -save_pd_calib_intensity.block_id +save_pd_calib_incident_intensity.block_id - _definition.id '_pd_calib_intensity.block_id' - _definition.update 2023-01-17 + _definition.id '_pd_calib_incident_intensity.block_id' + _definition.update 2023-01-21 _description.text ; A block ID code identifying the diffractogram from which the intensity calibration was taken, if it was calibrated by a specimen. The data block containing the diffraction pattern will be identified with a - _pd_block.id code matching the code in _pd_calib_intensity.block_id. + _pd_block.id code matching the code in + _pd_calib_incident_intensity.block_id. ; - _name.category_id pd_calib_intensity + _name.category_id pd_calib_incident_intensity _name.object_id block_id _name.linked_item_id '_pd_block.id' _type.purpose Link @@ -1128,76 +1118,16 @@ save_pd_calib_intensity.block_id save_ -save_pd_calib_intensity.detector_id - - _definition.id '_pd_calib_intensity.detector_id' - _definition.update 2023-01-17 - _description.text -; - A code which identifies the detector or channel number in a - position-sensitive, energy-dispersive or other multiple-detector instrument. - Note that this code should match the code name used for - _pd_meas.detector_id. -; - _name.category_id pd_calib_intensity - _name.object_id detector_id - _name.linked_item_id '_pd_meas.detector_id' - _type.purpose Link - _type.source Assigned - _type.container Single - _type.contents Code - -save_ - -save_pd_calib_intensity.detector_response +save_pd_calib_incident_intensity.diffractogram_id - _definition.id '_pd_calib_intensity.detector_response' - _definition.update 2023-01-17 - _description.text -; - A value that indicates the relative sensitivity of each detector. This can - compensate for differences in electronics, size and collimation. Usually, - one detector, or the mean for all detectors, will be assigned the value - of 1. -; - _name.category_id pd_calib_intensity - _name.object_id detector_response - _type.purpose Measurand - _type.source Derived - _type.container Single - _type.contents Real - _enumeration.range 0.0: - _units.code none - -save_ - -save_pd_calib_intensity.detector_response_su - - _definition.id '_pd_calib_intensity.detector_response_su' - _definition.update 2023-01-17 - _description.text -; - Standard uncertainty of _pd_calib_intensity.detector_response. -; - _name.category_id pd_calib_intensity - _name.object_id detector_response_su - _name.linked_item_id '_pd_calib_intensity.detector_response' - _units.code none - - _import.get [{'file':templ_attr.cif 'save':general_su}] - -save_ - -save_pd_calib_intensity.diffractogram_id - - _definition.id '_pd_calib_intensity.diffractogram_id' - _definition.update 2023-01-17 + _definition.id '_pd_calib_incident_intensity.diffractogram_id' + _definition.update 2023-01-21 _description.text ; A code which identifies the particular diffractogram from which this intensity calibration was taken, if it was calibrated by a specimen. ; - _name.category_id pd_calib_intensity + _name.category_id pd_calib_incident_intensity _name.object_id diffractogram_id _name.linked_item_id '_pd_diffractogram.id' _type.purpose Link @@ -1207,15 +1137,15 @@ save_pd_calib_intensity.diffractogram_id save_ -save_pd_calib_intensity.id +save_pd_calib_incident_intensity.id - _definition.id '_pd_calib_intensity.id' - _definition.update 2023-01-17 + _definition.id '_pd_calib_incident_intensity.id' + _definition.update 2023-01-21 _description.text ; - A code to uniquely identify each intensity calibration. + A code to uniquely identify each incident intensity calibration. ; - _name.category_id pd_calib_intensity + _name.category_id pd_calib_incident_intensity _name.object_id id _type.purpose Key _type.source Assigned @@ -1225,10 +1155,10 @@ save_pd_calib_intensity.id save_ -save_pd_calib_intensity.incident_counts +save_pd_calib_incident_intensity.incident_counts - _definition.id '_pd_calib_intensity.incident_counts' - _definition.update 2023-01-18 + _definition.id '_pd_calib_incident_intensity.incident_counts' + _definition.update 2023-01-21 _description.text ; A value that indicates the number of counts incident on the specimen. This @@ -1239,7 +1169,7 @@ save_pd_calib_intensity.incident_counts uncertainties differ from the square root of the number of counts, _pd_calib_intensity.incident_intensity should be used. ; - _name.category_id pd_calib_intensity + _name.category_id pd_calib_incident_intensity _name.object_id incident_counts _type.purpose Number _type.source Derived @@ -1250,10 +1180,11 @@ save_pd_calib_intensity.incident_counts save_ -save_pd_calib_intensity.incident_intensity +save_pd_calib_incident_intensity.incident_intensity - _definition.id '_pd_calib_intensity.incident_intensity' - _definition.update 2023-01-18 + _definition.id + '_pd_calib_incident_intensity.incident_intensity' + _definition.update 2023-01-21 _description.text ; A value that indicates the intensity incident on the specimen. This value @@ -1265,7 +1196,7 @@ save_pd_calib_intensity.incident_intensity the standard uncertainty is estimated as the square root of the number of counts). ; - _name.category_id pd_calib_intensity + _name.category_id pd_calib_incident_intensity _name.object_id incident_intensity _type.purpose Measurand _type.source Derived @@ -1276,15 +1207,16 @@ save_pd_calib_intensity.incident_intensity save_ -save_pd_calib_intensity.incident_intensity_su +save_pd_calib_incident_intensity.incident_intensity_su - _definition.id '_pd_calib_intensity.incident_intensity_su' - _definition.update 2023-01-17 + _definition.id + '_pd_calib_incident_intensity.incident_intensity_su' + _definition.update 2023-01-21 _description.text ; - Standard uncertainty of _pd_calib_intensity.incident_intensity. + Standard uncertainty of _pd_calib_incident_intensity.incident_intensity. ; - _name.category_id pd_calib_intensity + _name.category_id pd_calib_incident_intensity _name.object_id incident_intensity_su _name.linked_item_id '_pd_calib_intensity.incident_intensity' _units.code none @@ -1293,16 +1225,16 @@ save_pd_calib_intensity.incident_intensity_su save_ -save_pd_calib_intensity.phase_id +save_pd_calib_incident_intensity.phase_id - _definition.id '_pd_calib_intensity.phase_id' - _definition.update 2023-01-17 + _definition.id '_pd_calib_incident_intensity.phase_id' + _definition.update 2023-01-21 _description.text ; A code which identifies the particular phase from which this intensity was taken, if it was calibrated by a specimen. ; - _name.category_id pd_calib_intensity + _name.category_id pd_calib_incident_intensity _name.object_id phase_id _name.linked_item_id '_pd_phase.id' _type.purpose Link @@ -1312,14 +1244,14 @@ save_pd_calib_intensity.phase_id save_ -save_pd_calib_intensity.special_details +save_pd_calib_incident_intensity.special_details - _definition.id '_pd_calib_intensity.special_details' - _definition.update 2023-01-17 + _definition.id '_pd_calib_incident_intensity.special_details' + _definition.update 2023-01-21 _description.text ; Description of intensity calibration details that cannot otherwise be - recorded using other PD_CALIB_INTENSITY data items + recorded using other PD_CALIB_INCIDENT_INTENSITY data items ; _name.category_id pd_calib_intensity _name.object_id special_details @@ -8963,9 +8895,9 @@ save_ Renamed _pd_char.mass_atten_coef_mu_obs to _pd_char.mass_atten_coef_mu_meas. - Created PD_CALIB_INTENSITY - Updated _pd_phase.name Created PD_CALIB_DETECTED_INTENSITY + + Created PD_CALIB_INCIDENT_INTENSITY ; From 9c53beba0d21b2dd3a46e794cad5580b60a7aa05 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sat, 21 Jan 2023 13:29:18 +0800 Subject: [PATCH 08/12] fix data item ordering --- cif_pow.dic | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 0f2a5f1..54e510b 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -1023,7 +1023,7 @@ save_pd_calib_detected_intensity.id ; A code to uniquely identify each intensity calibration. ; - _name.category_id pd_calib_intensity + _name.category_id pd_calib_detected_intensity _name.object_id id _type.purpose Key _type.source Assigned @@ -1061,7 +1061,7 @@ save_pd_calib_detected_intensity.special_details Description of detected intensity calibration details that cannot otherwise be recorded using other PD_CALIB_DETECTED_INTENSITY data items ; - _name.category_id pd_calib_intensity + _name.category_id pd_calib_detected_intensity _name.object_id special_details _type.purpose Describe _type.source Recorded @@ -1218,7 +1218,8 @@ save_pd_calib_incident_intensity.incident_intensity_su ; _name.category_id pd_calib_incident_intensity _name.object_id incident_intensity_su - _name.linked_item_id '_pd_calib_intensity.incident_intensity' + _name.linked_item_id + '_pd_calib_incident_intensity.incident_intensity' _units.code none _import.get [{'file':templ_attr.cif 'save':general_su}] @@ -1253,7 +1254,7 @@ save_pd_calib_incident_intensity.special_details Description of intensity calibration details that cannot otherwise be recorded using other PD_CALIB_INCIDENT_INTENSITY data items ; - _name.category_id pd_calib_intensity + _name.category_id _pd_calib_incident_intensity _name.object_id special_details _type.purpose Describe _type.source Recorded From d0e2a4e81adb32b2a3946df8450305fd57138a5a Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sat, 21 Jan 2023 13:31:09 +0800 Subject: [PATCH 09/12] drop the _ --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 54e510b..9707c00 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -1254,7 +1254,7 @@ save_pd_calib_incident_intensity.special_details Description of intensity calibration details that cannot otherwise be recorded using other PD_CALIB_INCIDENT_INTENSITY data items ; - _name.category_id _pd_calib_incident_intensity + _name.category_id pd_calib_incident_intensity _name.object_id special_details _type.purpose Describe _type.source Recorded From 678ba8114916e327a0fc499266c8e87194b079ec Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Sat, 21 Jan 2023 13:41:21 +0800 Subject: [PATCH 10/12] fixed category id typo --- cif_pow.dic | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 9707c00..2916e31 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -1091,7 +1091,7 @@ save_PD_CALIB_INCIDENT_INTENSITY ; _name.category_id PD_GROUP _name.object_id PD_CALIB_INCIDENT_INTENSITY - _category_key.name '_pd_calib_intensity.id' + _category_key.name '_pd_calib_incident_intensity.id' save_ @@ -1120,7 +1120,8 @@ save_ save_pd_calib_incident_intensity.diffractogram_id - _definition.id '_pd_calib_incident_intensity.diffractogram_id' + _definition.id + '_pd_calib_incident_intensity.diffractogram_id' _definition.update 2023-01-21 _description.text ; From de7ca5e2ab156b68d3a9e76950bc72560eb50aaa Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Fri, 7 Apr 2023 21:45:05 +0800 Subject: [PATCH 11/12] added explanation of the value of _pd_calib_detected_intensity.detector_response --- cif_pow.dic | 16 +++++++++++----- 1 file changed, 11 insertions(+), 5 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index e26fd0f..4de3087 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -2243,13 +2243,19 @@ save_pd_calib_detected_intensity.detector_response _definition.id '_pd_calib_detected_intensity.detector_response' - _definition.update 2023-01-21 + _definition.update 2023-04-07 _description.text ; - A value that indicates the relative sensitivity of each detector. This can - compensate for differences in electronics, size and collimation. Usually, - one detector, or the mean for all detectors, will be assigned the value - of 1. + A value that indicates the relative sensitivity of each detector. That is, a + value of 0.5 indicates that the detector records half as much intensity as + it should, and a value of 2 indicates that the detector records twice as + much intensity as it should. To bring all detectors on to a common scale, + the observed intensity should be divided by the value of + _pd_calib_detected_intensity.detector_response + + This can compensate for differences in electronics, size and collimation. + Usually, one detector, or the mean for all detectors, will be assigned the + value of 1. ; _name.category_id pd_calib_detected_intensity _name.object_id detector_response From fe6237c0e1cd2f8bae3ece81053fa0f2cd911872 Mon Sep 17 00:00:00 2001 From: rowlesmr Date: Fri, 7 Apr 2023 21:48:57 +0800 Subject: [PATCH 12/12] fixed date --- cif_pow.dic | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 4de3087..49ee19c 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14,7 +14,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2023-03-02 + _dictionary.date 2023-04-07 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 3.11.10 @@ -10963,7 +10963,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2023-03-02 + 2.5.0 2023-04-07 ; ## Retain above version number and increment date until final ## release