V5.393/V5.401

wwpdb-dictionaries · May 20, 2024 · 2334586 · 2334586
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commit 2334586
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Showing 9 changed files with 360,257 additions and 33 deletions.
diff --git a/archive/mmcif_pdbx_v50-v5.393.dic b/archive/mmcif_pdbx_v50-v5.393.dic
diff --git a/archive/mmcif_pdbx_v5_next-v5.401.dic b/archive/mmcif_pdbx_v5_next-v5.401.dic
diff --git a/base/mmcif_pdbx-base.dic b/base/mmcif_pdbx-base.dic
@@ -16,7 +16,7 @@ data_mmcif_pdbx-base.dic
 _pdbx_dictionary_component.datablock_id   mmcif_pdbx-base.dic
 _pdbx_dictionary_component.dictionary_component_id   mmcif_pdbx-base.dic
 _pdbx_dictionary_component.title          "mmCIF/PDBx base dictionary"
-_pdbx_dictionary_component.version        0.29
+_pdbx_dictionary_component.version        0.30
 
 loop_
 _pdbx_dictionary_component_history.dictionary_component_id
@@ -226,6 +226,13 @@ Changes (ep):
   + Change type of _pdbx_chem_comp_upload_depositor_info.upload_file_type
     to uline to reflect usage. Add JPG and PDBX to enumeration.
 ;
+mmcif_pdbx-base.dic  0.30  2024-05-20
+;
+Changes (ep):
+  + Add "Modify PCM" to pdbx_chem_comp_audit.action_type enumeration.
+  + Add parent/child relationships for _pdbx_nmr_spectral_peak_software.software_id
+    and _pdbx_nmr_chem_shift_software.software_id to _pdbx_nmr_software.ordinal
+;
 ###############
 ## ATOM_SITE ##
 ###############
@@ -58042,10 +58049,14 @@ The model of the NMR spectrometer.
  'AVANCE III HD'
  'WH'
  'WM'
+ 'AC+'
+ 'Alpha'
  'AM'
  'AMX'
+ 'AMX II'
  'DMX'
  'DRX'
+ 'DSX'
  'MSL'
  'OMEGA'
  'OMEGA PSG'
@@ -58057,19 +58068,26 @@ The model of the NMR spectrometer.
  'EX'
  'LA'
  'ECP'
- 'VXRS'
+ 'Infinityplus'
+ 'Mercury'
+ 'VNMRS'
+ 'VXR'
  'UNITY'
+ 'UNITY INOVA'
  'UNITYPLUS'
  'INOVA'
+ 'home-built'
    #
    loop_
     _pdbx_item_enumeration.name
     _pdbx_item_enumeration.value
     _pdbx_item_enumeration.detail
       "_pdbx_nmr_spectrometer.model"  A                     .
       "_pdbx_nmr_spectrometer.model"  AL                    .
+      "_pdbx_nmr_spectrometer.model"  AC+                   Bruker
       "_pdbx_nmr_spectrometer.model"  AM                    Bruker
       "_pdbx_nmr_spectrometer.model"  AMX                   Bruker
+      "_pdbx_nmr_spectrometer.model"  'AMX II'              Bruker
       "_pdbx_nmr_spectrometer.model"  ARX                   Bruker
       "_pdbx_nmr_spectrometer.model"  AVANCE                Bruker
       "_pdbx_nmr_spectrometer.model"  'AVANCE AM'           Bruker
@@ -58085,19 +58103,25 @@ The model of the NMR spectrometer.
       "_pdbx_nmr_spectrometer.model"  DMX                   Bruker
       "_pdbx_nmr_spectrometer.model"  DPX                   Bruker
       "_pdbx_nmr_spectrometer.model"  DRX                   Bruker
+      "_pdbx_nmr_spectrometer.model"  DSX                   Bruker      
       "_pdbx_nmr_spectrometer.model"  MSL                   Bruker
       "_pdbx_nmr_spectrometer.model"  WH                    .
       "_pdbx_nmr_spectrometer.model"  WM                    .
       "_pdbx_nmr_spectrometer.model"  EC                    .
       "_pdbx_nmr_spectrometer.model"  EX                    .
       "_pdbx_nmr_spectrometer.model"  LA                    .
+      "_pdbx_nmr_spectrometer.model"  Alpha                 JEOL
       "_pdbx_nmr_spectrometer.model"  ECA                   JEOL
       "_pdbx_nmr_spectrometer.model"  ECP                   JEOL
       "_pdbx_nmr_spectrometer.model"  "Uniform NMR System"  Varian
+      "_pdbx_nmr_spectrometer.model"  Infinityplus          Varian
       "_pdbx_nmr_spectrometer.model"  INOVA                 Varian
       "_pdbx_nmr_spectrometer.model"  UNITY                 Varian
+      "_pdbx_nmr_spectrometer.model"  Mercury               Varian
       "_pdbx_nmr_spectrometer.model"  UNITYPLUS             Varian
-      "_pdbx_nmr_spectrometer.model"  VXRS                  Varian
+      "_pdbx_nmr_spectrometer.model"  'UNITY INOVA'         Varian      
+      "_pdbx_nmr_spectrometer.model"  VXR                   Varian
+      "_pdbx_nmr_spectrometer.model"  VNMRS                 Varian      
       "_pdbx_nmr_spectrometer.model"  Gemini                GE
       "_pdbx_nmr_spectrometer.model"  GN                    GE
       "_pdbx_nmr_spectrometer.model"  GSX                   GE
@@ -77274,7 +77298,8 @@ save__pdbx_chem_comp_audit.action_type
     'Modify descriptor'                .
     'Modify identifier'                .
     'Modify coordinates'               .
-    'Modify backbone'                  .    
+    'Modify backbone'                  .
+    'Modify PCM'                       .
     'Other modification'               .
     'Obsolete component'               .
     'Initial release'                  .
@@ -89929,6 +89954,9 @@ Pointer to '_pdbx_nmr_software.ordinal'
    _pdbx_item_description.name         "_pdbx_nmr_chem_shift_software.software_id"
    _pdbx_item_description.description  "Previously specified software type used to derive this set of chemical shifts."
 
+    _item_linked.child_name       '_pdbx_nmr_chem_shift_software.software_id'
+    _item_linked.parent_name      '_pdbx_nmr_software.ordinal'
+
 save_
 
 #####################  new category
@@ -91150,6 +91178,9 @@ Pointer to '_pdbx_nmr_software.ordinal'
    _pdbx_item_description.name         "_pdbx_nmr_spectral_peak_software.software_id"
    _pdbx_item_description.description  "Name of the software used for analyzing this peak list."
 
+    _item_linked.child_name       '_pdbx_nmr_spectral_peak_software.software_id'
+    _item_linked.parent_name      '_pdbx_nmr_software.ordinal'
+
 save_
 
 

diff --git a/base/mmcif_pdbx-def-ilg.dic b/base/mmcif_pdbx-def-ilg.dic
@@ -689,8 +689,10 @@ pdbx_struct_special_symmetry             3 pdbx_struct_special_symmetry:atom_sit
 #
 pdbx_nmr_chem_shift_experiment         1  pdbx_nmr_chem_shift_experiment:pdbx_nmr_assigned_chem_shift_list:1         . .
 pdbx_nmr_chem_shift_software           1  pdbx_nmr_chem_shift_software:pdbx_nmr_assigned_chem_shift_list:1           . .
+pdbx_nmr_chem_shift_software           2  pdbx_nmr_chem_shift_software:pdbx_nmr_software:2                           . .
 pdbx_nmr_spectral_dim                  1  pdbx_nmr_spectral_dim:pdbx_nmr_spectral_peak_list:1                        . .
 pdbx_nmr_spectral_peak_software        1  pdbx_nmr_spectral_peak_software:pdbx_nmr_spectral_peak_list:1              . .
+pdbx_nmr_spectral_peak_software        2  pdbx_nmr_spectral_peak_software:pdbx_nmr_software:2                        . .
 pdbx_nmr_systematic_chem_shift_offset  1  pdbx_nmr_systematic_chem_shift_offset:pdbx_nmr_assigned_chem_shift_list:1  . .
 #
 #pdbx_chem_comp_instance_depositor_info     1  pdbx_chem_comp_instance_depositor_info:atom_site:1                              . .
@@ -2212,8 +2214,10 @@ pdbx_struct_special_symmetry 3   '_pdbx_struct_special_symmetry.PDB_model_num'
 #
 pdbx_nmr_chem_shift_experiment        1 '_pdbx_nmr_chem_shift_experiment.assigned_chem_shift_list_id'         '_pdbx_nmr_assigned_chem_shift_list.id' pdbx_nmr_assigned_chem_shift_list
 pdbx_nmr_chem_shift_software          1 '_pdbx_nmr_chem_shift_software.assigned_chem_shift_list_id'           '_pdbx_nmr_assigned_chem_shift_list.id' pdbx_nmr_assigned_chem_shift_list
+pdbx_nmr_chem_shift_software          2 '_pdbx_nmr_chem_shift_software.software_id'                           '_pdbx_nmr_software.ordinal'            pdbx_nmr_software
 pdbx_nmr_spectral_dim                 1 '_pdbx_nmr_spectral_dim.spectral_peak_list_id'                        '_pdbx_nmr_spectral_peak_list.id'       pdbx_nmr_spectral_peak_list
 pdbx_nmr_spectral_peak_software       1 '_pdbx_nmr_spectral_peak_software.spectral_peak_list_id'              '_pdbx_nmr_spectral_peak_list.id'       pdbx_nmr_spectral_peak_list
+pdbx_nmr_spectral_peak_software       2 '_pdbx_nmr_spectral_peak_software.software_id'                        '_pdbx_nmr_software.ordinal'            pdbx_nmr_software
 pdbx_nmr_systematic_chem_shift_offset 1 '_pdbx_nmr_systematic_chem_shift_offset.assigned_chem_shift_list_id'  '_pdbx_nmr_assigned_chem_shift_list.id' pdbx_nmr_assigned_chem_shift_list
 #
 ##

diff --git a/base/mmcif_pdbx_v50-header.dic b/base/mmcif_pdbx_v50-header.dic
@@ -17,7 +17,7 @@ data_mmcif_pdbx.dic
 
     _dictionary.title           mmcif_pdbx.dic
     _dictionary.datablock_id    mmcif_pdbx.dic
-    _dictionary.version         5.392
+    _dictionary.version         5.393
 #
      loop_
     _dictionary_history.version
@@ -2917,3 +2917,12 @@ Changes (ep/mgb):
   + Change type of _pdbx_chem_comp_upload_depositor_info.upload_file_type
     to uline to reflect usage. Add JPG and PDBX to enumeration.
 ;
+5.393  2024-05-20
+;
+Changes (ep/mgb):
+  + Remove "D-amino acid" from enumeration from pdbx_modification_feature.type,
+    pdbx_chem_comp_pcm.type.
+  + Removed direct linking modifications from enumeration list for _pdbx_chem_comp_pcm.category
+  + Add parent/child relationships for _pdbx_nmr_spectral_peak_software.software_id
+    and _pdbx_nmr_chem_shift_software.software_id to _pdbx_nmr_software.ordinal
+;
diff --git a/base/mmcif_pdbx_v5_next-header.dic b/base/mmcif_pdbx_v5_next-header.dic
@@ -17,7 +17,7 @@ data_mmcif_pdbx.dic
 
     _dictionary.title           mmcif_pdbx.dic
     _dictionary.datablock_id    mmcif_pdbx.dic
-    _dictionary.version         5.400
+    _dictionary.version         5.401
 #
      loop_
     _dictionary_history.version
@@ -3057,3 +3057,13 @@ Changes (ep/mgb):
   + Change type of _pdbx_chem_comp_upload_depositor_info.upload_file_type
     to uline to reflect usage. Add JPG and PDBX to enumeration.
 ;
+5.401  2024-05-20
+;
+Changes (ep/mgb):
+  + Remove "D-amino acid" from enumeration from pdbx_modification_feature.type,
+    pdbx_chem_comp_pcm.type.
+  + Removed direct linking modifications from enumeration list for _pdbx_chem_comp_pcm.category
+  + Add "Modify PCM" to pdbx_chem_comp_audit.action_type enumeration.
+  + Add parent/child relationships for _pdbx_nmr_spectral_peak_software.software_id
+    and _pdbx_nmr_chem_shift_software.software_id to _pdbx_nmr_software.ordinal
+;