From ce2de47ebb9be3a132681e6adf65c021d833e361 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 20:39:42 +0800 Subject: [PATCH 01/24] pd_amorphous keys now given in alphabetical order --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index d7e64f3..2f60cee 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -347,8 +347,8 @@ save_PD_AMORPHOUS loop_ _category_key.name - '_pd_amorphous.peak_id' '_pd_amorphous.diffractogram_id' + '_pd_amorphous.peak_id' _description_example.case ; From 3c33dd1f6c8fa608b35d7144fafd79e861c8ae68 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 20:40:16 +0800 Subject: [PATCH 02/24] PD_DATA keys in alphabetical order --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 2f60cee..f34addc 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -4862,8 +4862,8 @@ save_PD_DATA loop_ _category_key.name - '_pd_data.point_id' '_pd_data.diffractogram_id' + '_pd_data.point_id' loop_ _description_example.case From f849b07812b7889e326ff830bc0c8b3c3b01febc Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 20:41:20 +0800 Subject: [PATCH 03/24] pd_meas keys in alphabetical order --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index f34addc..fda367e 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -5331,8 +5331,8 @@ save_PD_MEAS loop_ _category_key.name - '_pd_meas.point_id' '_pd_meas.diffractogram_id' + '_pd_meas.point_id' save_ From d9191dc3aa4988d32bff294b7d2e096760f5b538 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 20:41:59 +0800 Subject: [PATCH 04/24] pd_proc keys in alphabetical order --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index fda367e..115c548 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -6129,8 +6129,8 @@ save_PD_PROC loop_ _category_key.name - '_pd_proc.point_id' '_pd_proc.diffractogram_id' + '_pd_proc.point_id' save_ From a6c271e29f2ac2974d5c531e1b1c1d40848ea5f0 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 21:04:33 +0800 Subject: [PATCH 05/24] refln keys in alphabetical order --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 115c548..f4d3fdb 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14308,9 +14308,9 @@ save_REFLN loop_ _category_key.name + '_refln.diffractogram_id' '_refln.id' '_pd_refln.phase_id' - '_refln.diffractogram_id' '_refln.structure_id' save_ From 31aea059154360973a01f7c0fd69abff45b17d1c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 21:42:23 +0800 Subject: [PATCH 06/24] Altered keys of pd_calib_xcoord Removed _pd_calib_xcoord.xcoord_overall_id (kept as linked non-key) Added _pd_calib_xcoord.detector_id -> otherwise don't know which detector is being calibrated --- cif_pow.dic | 31 +++++++++++++++++-------------- 1 file changed, 17 insertions(+), 14 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index f4d3fdb..451f993 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -3474,7 +3474,7 @@ save_PD_CALIB_XCOORD _definition.id PD_CALIB_XCOORD _definition.scope Category _definition.class Loop - _definition.update 2025-06-19 + _definition.update 2026-06-24 _description.text ; This category allows for the calibration of various X-coordinate axes @@ -3518,8 +3518,8 @@ save_PD_CALIB_XCOORD loop_ _category_key.name + '_pd_calib_xcoord.detector_id' '_pd_calib_xcoord.id' - '_pd_calib_xcoord.xcoord_overall_id' loop_ _description_example.case @@ -3535,22 +3535,24 @@ save_PD_CALIB_XCOORD _pd_calib_xcoord.id _pd_calib_xcoord.nominal_2theta _pd_calib_xcoord.actual_2theta - a 10.01 10.011 - b 10.03 10.032 - c 10.05 10.053 - d 10.07 10.074 + _pd_calib_xcoord.detector_id + a 10.01 10.011 A + b 10.03 10.032 A + c 10.05 10.053 A + d 10.07 10.074 A # ... loop_ _pd_data.point_id _pd_meas.2theta_scan + _pd_meas.detector_id _pd_proc.2theta_corrected _pd_meas.counts_total _pd_calc.intensity_total - 1 10.01 10.011 1234 1234.1 - 2 10.03 10.033 1235 1235.3 - 3 10.05 10.055 1352 1236.5 - 4 10.07 10.077 1324 1237.7 + 1 10.01 A 10.011 1234 1234.1 + 2 10.03 A 10.033 1235 1235.3 + 3 10.05 A 10.055 1352 1236.5 + 4 10.07 A 10.077 1324 1237.7 # ... data_unknownsample @@ -3562,10 +3564,11 @@ save_PD_CALIB_XCOORD _pd_meas.2theta_scan _pd_proc.2theta_corrected _pd_meas.counts_total - A 10.02 10.022 3134 - B 10.04 10.044 3335 - C 10.06 10.066 3452 - D 10.08 10.088 3324 + _pd_meas.detector_id + A 10.02 10.022 3134 A + B 10.04 10.044 3335 A + C 10.06 10.066 3452 A + D 10.08 10.088 3324 A # ... ; ; From a6a558189f7bba4f44b03ea50f86862f99cc07f5 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 22:04:18 +0800 Subject: [PATCH 07/24] enhanced example of PD_QPA_EXTERNAL_STD --- cif_pow.dic | 21 +++++++++++++++++++-- 1 file changed, 19 insertions(+), 2 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 451f993..f6ebde0 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -13062,8 +13062,16 @@ save_PD_QPA_EXTERNAL_STD _description_example.case ; data_ext_std_diffractogram + _audit.schema Custom _pd_diffractogram.id THE_REFERENCE _pd_diffractogram.instr_id labmachine + _pd_diffractogram.spec_id REF_spec + + _pd_char.id REF_char + _pd_prep.id REF_prep + _pd_prep.char_id REF_char + _pd_spec.id REF_spec + _pd_spec.prep_id REF_prep loop_ _pd_phase_mass.phase_id @@ -13075,10 +13083,19 @@ save_PD_QPA_EXTERNAL_STD _pd_char.mass_atten_coef_mu_calc 3159 _pd_qpa_overall.method external_standard + data_diffractogram_block _audit.schema Custom _pd_diffractogram.id DIFFRACTOGRAM_2 _pd_diffractogram.instr_id labmachine + _pd_diffractogram.spec_id UNK_spec + + _pd_char.id UNK_char + _pd_prep.id UNK_prep + _pd_prep.char_id UNK_char + _pd_spec.id UNK_spec + _pd_spec.prep_id UNK_prep + loop_ _pd_phase_mass.phase_id @@ -13118,8 +13135,8 @@ save_pd_qpa_external_std.diffractogram_id _definition.update 2023-01-15 _description.text ; - The diffractogram (see _pd_diffractogram.id) which is being used to - calculate the diffractometer constant. + The diffractogram (see _pd_diffractogram.id) used to calculate the + diffractometer constant. ; _name.category_id pd_qpa_external_std _name.object_id diffractogram_id From 2a68c0ec139d66ecb8f62e4c8139e19a970b590b Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 22:15:02 +0800 Subject: [PATCH 08/24] changed _pd_qpa_external_std key to _pd_qpa_external_std.instr_id It was a circuitous lookup. Use instr_id associated with the unknown diffractogram to look up the (non-key) instr_id of the diffractogram in the qpa_ext_std table to get the k_factor. K factors are associated with instruments. If anything changes in the instrument, particularly anything to do with flux, a new id is required, and so a new K_factor can be gotten. --- cif_pow.dic | 40 +++++++++++++++++++++++++++++----------- 1 file changed, 29 insertions(+), 11 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index f6ebde0..d39d6b7 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -15,7 +15,7 @@ data_CIF_POW _dictionary.title CIF_POW _dictionary.class Instance _dictionary.version 2.5.0 - _dictionary.date 2026-06-18 + _dictionary.date 2026-06-24 _dictionary.uri https://raw.githubusercontent.com/COMCIFS/Powder_Dictionary/master/cif_pow.dic _dictionary.ddl_conformance 4.2.0 @@ -13039,7 +13039,7 @@ save_PD_QPA_EXTERNAL_STD _definition.id PD_QPA_EXTERNAL_STD _definition.scope Category _definition.class Set - _definition.update 2025-06-20 + _definition.update 2026-06-24 _description.text ; This category identifies the external diffractogram used for @@ -13057,12 +13057,13 @@ save_PD_QPA_EXTERNAL_STD ; _name.category_id PD_GROUP _name.object_id PD_QPA_EXTERNAL_STD - _category_key.name '_pd_qpa_external_std.diffractogram_id' + _category_key.name '_pd_qpa_external_std.instr_id' _description_example.case ; data_ext_std_diffractogram _audit.schema Custom + _pd_instr.id labmachine _pd_diffractogram.id THE_REFERENCE _pd_diffractogram.instr_id labmachine _pd_diffractogram.spec_id REF_spec @@ -13080,12 +13081,14 @@ save_PD_QPA_EXTERNAL_STD NIST_ALUMINA_676A 99.02 1.11 _pd_qpa_external_std.k_factor 293.36 + _pd_qpa_external_std.diffractogram_id THE_REFERENCE _pd_char.mass_atten_coef_mu_calc 3159 _pd_qpa_overall.method external_standard data_diffractogram_block _audit.schema Custom + _pd_instr.id labmachine _pd_diffractogram.id DIFFRACTOGRAM_2 _pd_diffractogram.instr_id labmachine _pd_diffractogram.spec_id UNK_spec @@ -13096,7 +13099,6 @@ save_PD_QPA_EXTERNAL_STD _pd_spec.id UNK_spec _pd_spec.prep_id UNK_prep - loop_ _pd_phase_mass.phase_id _pd_phase_mass.original @@ -13111,17 +13113,15 @@ save_PD_QPA_EXTERNAL_STD ; In the first block, the K factor, or diffractometer constant, is calculated from a diffraction pattern of a previously characterised - standard, collected under set conditions; see the - _pd_qpa_overall.method enumeration external_standard. + standard, collected under set conditions on the given instrument; see + the _pd_qpa_overall.method enumeration external_standard. In the second block, a diffraction pattern containing two phases (PHASE_1 and PHASE_2) has been quantified using the external standard algorithm after Rietveld refinement. Knowing the instrument id value used to collect the diffractogram of the unknown, the - _pd_qpa_external_std.diffractogram_id values can be looked at to find - one that has the same instrument id value, and thus the - _pd_qpa_external_std.k_factor value can be used to calculate the - absolute mass percent of the phases present in the + _pd_qpa_external_std.k_factor value can be looked up directly and used + to calculate the absolute mass percent of the phases present in the diffractogram. A Custom _audit.schema is required due to looping _pd_phase.id values. @@ -13148,6 +13148,24 @@ save_pd_qpa_external_std.diffractogram_id save_ +save_pd_qpa_external_std.instr_id + + _definition.id '_pd_qpa_external_std.instr_id' + _definition.update 2026-06-24 + _description.text +; + The instrument (see _pd_instr.id) to which the external standard relates. +; + _name.category_id pd_qpa_external_std + _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_qpa_external_std.k_factor _definition.id '_pd_qpa_external_std.k_factor' @@ -14563,7 +14581,7 @@ save_ Deprecated _pd_refln.wavelength_id after consultation with PDDMG. ; - 2.5.0 2026-06-18 + 2.5.0 2026-06-24 ; ## Retain above version number and increment date until final ## release From 60b19acf24a6a37a1c4c069a158146e27516e807 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 22:17:58 +0800 Subject: [PATCH 09/24] CHEMICAL_CONN_BOND keys alphabetical --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index d39d6b7..4aaec5a 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -160,9 +160,9 @@ save_CHEMICAL_CONN_BOND loop_ _category_key.name - '_chemical_conn_bond.phase_id' '_chemical_conn_bond.atom_1' '_chemical_conn_bond.atom_2' + '_chemical_conn_bond.phase_id' save_ From 914022b366e9c6b867219ce6dc5291168013ae44 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 22:18:29 +0800 Subject: [PATCH 10/24] PD_CALC_COMPONENT keys alphabetical --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 4aaec5a..9b8025e 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -1967,8 +1967,8 @@ save_PD_CALC_COMPONENT loop_ _category_key.name '_pd_calc_component.diffractogram_id' - '_pd_calc_component.point_id' '_pd_calc_component.phase_id' + '_pd_calc_component.point_id' _description_example.case ; From ac45c0d226a192824a2ae3c59df91e97bf9770cd Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 22:18:58 +0800 Subject: [PATCH 11/24] pd_calib_offset keys alphabetical --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 9b8025e..4758282 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -3131,8 +3131,8 @@ save_PD_CALIB_OFFSET loop_ _category_key.name - '_pd_calib_offset.id' '_pd_calib_offset.detector_id' + '_pd_calib_offset.id' save_ From f5225854276ab1bcccedbb12dbbdbdb24ed64ec4 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 22:19:26 +0800 Subject: [PATCH 12/24] PD_CALC keys alphabetical --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 4758282..b60388a 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -5049,8 +5049,8 @@ save_PD_CALC loop_ _category_key.name - '_pd_calc.point_id' '_pd_calc.diffractogram_id' + '_pd_calc.point_id' save_ From 9e0b669a7f5441fab45c8bdc9f8d10691822698c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Wed, 24 Jun 2026 22:33:33 +0800 Subject: [PATCH 13/24] fix layout --- cif_pow.dic | 1 - 1 file changed, 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index b60388a..ac4a2ca 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -13085,7 +13085,6 @@ save_PD_QPA_EXTERNAL_STD _pd_char.mass_atten_coef_mu_calc 3159 _pd_qpa_overall.method external_standard - data_diffractogram_block _audit.schema Custom _pd_instr.id labmachine From a26cb6d5adc2acf7cb7e4877909086418f5ef040 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:30:13 +0800 Subject: [PATCH 14/24] Revert "PD_CALC keys alphabetical" This reverts commit f5225854276ab1bcccedbb12dbbdbdb24ed64ec4. --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index ac4a2ca..55687dc 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -5049,8 +5049,8 @@ save_PD_CALC loop_ _category_key.name - '_pd_calc.diffractogram_id' '_pd_calc.point_id' + '_pd_calc.diffractogram_id' save_ From 062f39bead3fd5bc9ba68af7cca5522a4b58eb18 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:30:19 +0800 Subject: [PATCH 15/24] Revert "pd_calib_offset keys alphabetical" This reverts commit ac45c0d226a192824a2ae3c59df91e97bf9770cd. --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 55687dc..75f7991 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -3131,8 +3131,8 @@ save_PD_CALIB_OFFSET loop_ _category_key.name - '_pd_calib_offset.detector_id' '_pd_calib_offset.id' + '_pd_calib_offset.detector_id' save_ From 0734ed49f7782efeaa4eed8543e1615485d87454 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:30:26 +0800 Subject: [PATCH 16/24] Revert "PD_CALC_COMPONENT keys alphabetical" This reverts commit 914022b366e9c6b867219ce6dc5291168013ae44. --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 75f7991..0ddf2b3 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -1967,8 +1967,8 @@ save_PD_CALC_COMPONENT loop_ _category_key.name '_pd_calc_component.diffractogram_id' - '_pd_calc_component.phase_id' '_pd_calc_component.point_id' + '_pd_calc_component.phase_id' _description_example.case ; From 5ba4131181bd3ab6ecb6a44db135bc893f5b208b Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:30:31 +0800 Subject: [PATCH 17/24] Revert "CHEMICAL_CONN_BOND keys alphabetical" This reverts commit 60b19acf24a6a37a1c4c069a158146e27516e807. --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 0ddf2b3..d188421 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -160,9 +160,9 @@ save_CHEMICAL_CONN_BOND loop_ _category_key.name + '_chemical_conn_bond.phase_id' '_chemical_conn_bond.atom_1' '_chemical_conn_bond.atom_2' - '_chemical_conn_bond.phase_id' save_ From f3184f9d96301ddfd0c3523ea31b747672ea3180 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:30:47 +0800 Subject: [PATCH 18/24] Revert "pd_amorphous keys now given in alphabetical order" This reverts commit ce2de47ebb9be3a132681e6adf65c021d833e361. --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index d188421..0b267b8 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -347,8 +347,8 @@ save_PD_AMORPHOUS loop_ _category_key.name - '_pd_amorphous.diffractogram_id' '_pd_amorphous.peak_id' + '_pd_amorphous.diffractogram_id' _description_example.case ; From 4fd1cb7ff2284db35c3ecc6e2dbc8caa4af9ee27 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:30:51 +0800 Subject: [PATCH 19/24] Revert "PD_DATA keys in alphabetical order" This reverts commit 3c33dd1f6c8fa608b35d7144fafd79e861c8ae68. --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 0b267b8..4d0d276 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -4865,8 +4865,8 @@ save_PD_DATA loop_ _category_key.name - '_pd_data.diffractogram_id' '_pd_data.point_id' + '_pd_data.diffractogram_id' loop_ _description_example.case From f4adfc44d3db63726f402cf6973592b8511cb6e7 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:30:54 +0800 Subject: [PATCH 20/24] Revert "pd_meas keys in alphabetical order" This reverts commit f849b07812b7889e326ff830bc0c8b3c3b01febc. --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 4d0d276..d3b3b85 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -5334,8 +5334,8 @@ save_PD_MEAS loop_ _category_key.name - '_pd_meas.diffractogram_id' '_pd_meas.point_id' + '_pd_meas.diffractogram_id' save_ From b25e6b1d8ed37b2366f2a6276cf69f20fcd58ace Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:30:58 +0800 Subject: [PATCH 21/24] Revert "pd_proc keys in alphabetical order" This reverts commit d9191dc3aa4988d32bff294b7d2e096760f5b538. --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index d3b3b85..8c424fd 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -6132,8 +6132,8 @@ save_PD_PROC loop_ _category_key.name - '_pd_proc.diffractogram_id' '_pd_proc.point_id' + '_pd_proc.diffractogram_id' save_ From 0795c3f792304cf35aa075fd26aebca9d78f8b28 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:31:04 +0800 Subject: [PATCH 22/24] Revert "refln keys in alphabetical order" This reverts commit a6c271e29f2ac2974d5c531e1b1c1d40848ea5f0. --- cif_pow.dic | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cif_pow.dic b/cif_pow.dic index 8c424fd..95fede2 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -14345,9 +14345,9 @@ save_REFLN loop_ _category_key.name - '_refln.diffractogram_id' '_refln.id' '_pd_refln.phase_id' + '_refln.diffractogram_id' '_refln.structure_id' save_ From 81cc75cecb2e2c36fee89e9c22b4d82cb3334d5e Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:38:07 +0800 Subject: [PATCH 23/24] Revert "Altered keys of pd_calib_xcoord" This reverts commit 31aea059154360973a01f7c0fd69abff45b17d1c. --- cif_pow.dic | 31 ++++++++++++++----------------- 1 file changed, 14 insertions(+), 17 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index 95fede2..b87b0eb 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -3474,7 +3474,7 @@ save_PD_CALIB_XCOORD _definition.id PD_CALIB_XCOORD _definition.scope Category _definition.class Loop - _definition.update 2026-06-24 + _definition.update 2025-06-19 _description.text ; This category allows for the calibration of various X-coordinate axes @@ -3518,8 +3518,8 @@ save_PD_CALIB_XCOORD loop_ _category_key.name - '_pd_calib_xcoord.detector_id' '_pd_calib_xcoord.id' + '_pd_calib_xcoord.xcoord_overall_id' loop_ _description_example.case @@ -3535,24 +3535,22 @@ save_PD_CALIB_XCOORD _pd_calib_xcoord.id _pd_calib_xcoord.nominal_2theta _pd_calib_xcoord.actual_2theta - _pd_calib_xcoord.detector_id - a 10.01 10.011 A - b 10.03 10.032 A - c 10.05 10.053 A - d 10.07 10.074 A + a 10.01 10.011 + b 10.03 10.032 + c 10.05 10.053 + d 10.07 10.074 # ... loop_ _pd_data.point_id _pd_meas.2theta_scan - _pd_meas.detector_id _pd_proc.2theta_corrected _pd_meas.counts_total _pd_calc.intensity_total - 1 10.01 A 10.011 1234 1234.1 - 2 10.03 A 10.033 1235 1235.3 - 3 10.05 A 10.055 1352 1236.5 - 4 10.07 A 10.077 1324 1237.7 + 1 10.01 10.011 1234 1234.1 + 2 10.03 10.033 1235 1235.3 + 3 10.05 10.055 1352 1236.5 + 4 10.07 10.077 1324 1237.7 # ... data_unknownsample @@ -3564,11 +3562,10 @@ save_PD_CALIB_XCOORD _pd_meas.2theta_scan _pd_proc.2theta_corrected _pd_meas.counts_total - _pd_meas.detector_id - A 10.02 10.022 3134 A - B 10.04 10.044 3335 A - C 10.06 10.066 3452 A - D 10.08 10.088 3324 A + A 10.02 10.022 3134 + B 10.04 10.044 3335 + C 10.06 10.066 3452 + D 10.08 10.088 3324 # ... ; ; From ce2c160b521e7fc9628ea9634fa3ffeed6ce5909 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 5 Jul 2026 19:48:16 +0800 Subject: [PATCH 24/24] fix up example --- cif_pow.dic | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/cif_pow.dic b/cif_pow.dic index b87b0eb..c3f6c76 100644 --- a/cif_pow.dic +++ b/cif_pow.dic @@ -13059,8 +13059,6 @@ save_PD_QPA_EXTERNAL_STD _description_example.case ; data_ext_std_diffractogram - _audit.schema Custom - _pd_instr.id labmachine _pd_diffractogram.id THE_REFERENCE _pd_diffractogram.instr_id labmachine _pd_diffractogram.spec_id REF_spec @@ -13071,11 +13069,9 @@ save_PD_QPA_EXTERNAL_STD _pd_spec.id REF_spec _pd_spec.prep_id REF_prep - loop_ - _pd_phase_mass.phase_id - _pd_phase_mass.absolute - _pd_phase_mass.absolute_su - NIST_ALUMINA_676A 99.02 1.11 + _pd_phase.id NIST_ALUMINA_676A + _pd_phase_mass.absolute 99.02 + _pd_phase_mass.absolute_su 1.11 _pd_qpa_external_std.k_factor 293.36 _pd_qpa_external_std.diffractogram_id THE_REFERENCE @@ -13084,7 +13080,6 @@ save_PD_QPA_EXTERNAL_STD data_diffractogram_block _audit.schema Custom - _pd_instr.id labmachine _pd_diffractogram.id DIFFRACTOGRAM_2 _pd_diffractogram.instr_id labmachine _pd_diffractogram.spec_id UNK_spec