update schemas

src/cli/cifschema/util/cif-dic.ts

@@ -84,6 +84,7 @@ export function getFieldType(type: string, description: string, values?: string[
         case 'DateTime':
         case 'Tag':
         case 'Implied':
+        case 'Word':
             return wrapContainer('str', ',', description, container);
         case 'Real':
             return wrapContainer('float', ',', description, container);

src/extensions/rcsb/graphql/types.ts

@@ -1,9 +1,10 @@
 /* eslint-disable */
 export type Maybe<T> = T | null;
+export type InputMaybe<T> = Maybe<T>;
 export type Exact<T extends { [key: string]: unknown }> = { [K in keyof T]: T[K] };
 export type MakeOptional<T, K extends keyof T> = Omit<T, K> & { [SubKey in K]?: Maybe<T[SubKey]> };
 export type MakeMaybe<T, K extends keyof T> = Omit<T, K> & { [SubKey in K]: Maybe<T[SubKey]> };
-// Generated on 2021-09-12T13:31:40-07:00
+// Generated on 2021-11-25T14:34:23-08:00
 
 /** All built-in and custom scalars, mapped to their actual values */
 export type Scalars = {
@@ -6769,7 +6770,7 @@ export type Query = {
 
 /** Query root */
 export type QueryAssembliesArgs = {
-  assembly_ids: ReadonlyArray<Maybe<Scalars['String']>>;
+  assembly_ids: ReadonlyArray<InputMaybe<Scalars['String']>>;
 };
 
 
@@ -6802,7 +6803,7 @@ export type QueryBranched_Entity_InstanceArgs = {
 
 /** Query root */
 export type QueryBranched_Entity_InstancesArgs = {
-  instance_ids: ReadonlyArray<Maybe<Scalars['String']>>;
+  instance_ids: ReadonlyArray<InputMaybe<Scalars['String']>>;
 };
 
 
@@ -6814,7 +6815,7 @@ export type QueryChem_CompArgs = {
 
 /** Query root */
 export type QueryChem_CompsArgs = {
-  comp_ids: ReadonlyArray<Maybe<Scalars['String']>>;
+  comp_ids: ReadonlyArray<InputMaybe<Scalars['String']>>;
 };
 
 
@@ -6852,7 +6853,7 @@ export type QueryNonpolymer_Entity_InstanceArgs = {
 
 /** Query root */
 export type QueryNonpolymer_Entity_InstancesArgs = {
-  instance_ids: ReadonlyArray<Maybe<Scalars['String']>>;
+  instance_ids: ReadonlyArray<InputMaybe<Scalars['String']>>;
 };
 
 
@@ -6878,7 +6879,7 @@ export type QueryPolymer_Entity_InstanceArgs = {
 
 /** Query root */
 export type QueryPolymer_Entity_InstancesArgs = {
-  instance_ids: ReadonlyArray<Maybe<Scalars['String']>>;
+  instance_ids: ReadonlyArray<InputMaybe<Scalars['String']>>;
 };
 
 
@@ -13144,4 +13145,4 @@ export type AssemblySymmetryQueryVariables = Exact<{
 }>;
 
 
-export type AssemblySymmetryQuery = { readonly assembly?: Maybe<{ readonly rcsb_struct_symmetry?: Maybe<ReadonlyArray<Maybe<{ readonly kind: string, readonly oligomeric_state: string, readonly stoichiometry: ReadonlyArray<Maybe<string>>, readonly symbol: string, readonly type: string, readonly clusters: ReadonlyArray<Maybe<{ readonly avg_rmsd?: Maybe<number>, readonly members: ReadonlyArray<Maybe<{ readonly asym_id: string, readonly pdbx_struct_oper_list_ids?: Maybe<ReadonlyArray<Maybe<string>>> }>> }>>, readonly rotation_axes?: Maybe<ReadonlyArray<Maybe<{ readonly order?: Maybe<number>, readonly start: ReadonlyArray<Maybe<number>>, readonly end: ReadonlyArray<Maybe<number>> }>>> }>>> }> };
+export type AssemblySymmetryQuery = { readonly assembly?: { readonly rcsb_struct_symmetry?: ReadonlyArray<{ readonly kind: string, readonly oligomeric_state: string, readonly stoichiometry: ReadonlyArray<string | null | undefined>, readonly symbol: string, readonly type: string, readonly clusters: ReadonlyArray<{ readonly avg_rmsd?: number | null | undefined, readonly members: ReadonlyArray<{ readonly asym_id: string, readonly pdbx_struct_oper_list_ids?: ReadonlyArray<string | null | undefined> | null | undefined } | null | undefined> } | null | undefined>, readonly rotation_axes?: ReadonlyArray<{ readonly order?: number | null | undefined, readonly start: ReadonlyArray<number | null | undefined>, readonly end: ReadonlyArray<number | null | undefined> } | null | undefined> | null | undefined } | null | undefined> | null | undefined } | null | undefined };

src/mol-io/reader/cif/schema/bird.ts

@@ -1,7 +1,7 @@
 /**
  * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.350, IHM 1.17, CARB draft.
+ * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.352, IHM 1.17, CARB draft.
  *
  * @author molstar/ciftools package
  */
@@ -487,7 +487,7 @@ export const BIRD_Schema = {
         /**
          * An identifier for the wwPDB site creating or modifying the molecule.
          */
-        processing_site: Aliased<'RCSB' | 'PDBe' | 'PDBJ' | 'BMRB' | 'PDBC'>(str),
+        processing_site: Aliased<'RCSB' | 'PDBE' | 'PDBJ' | 'BMRB' | 'PDBC'>(str),
         /**
          * The action associated with this audit record.
          */

src/mol-io/reader/cif/schema/ccd.ts

@@ -1,7 +1,7 @@
 /**
  * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.350, IHM 1.17, CARB draft.
+ * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.352, IHM 1.17, CARB draft.
  *
  * @author molstar/ciftools package
  */

src/mol-io/reader/cif/schema/cif-core.ts

@@ -114,7 +114,7 @@ export const CifCore_Schema = {
      * Abstracts. This ordering is used in _chemical_formula.moiety
      * and _chemical_formula.sum.
      *
-     * _chemical_formula.iupac      '[Mo (C O)4 (C18 H33 P)2]'
+     * _chemical_formula.IUPAC      '[Mo (C O)4 (C18 H33 P)2]'
      * _chemical_formula.moiety     'C40 H66 Mo O4 P2'
      * _chemical_formula.structural '((C O)4 (P (C6 H11)3)2)Mo'
      * _chemical_formula.sum         'C40 H66 Mo O4 P2'
@@ -146,7 +146,7 @@ export const CifCore_Schema = {
         sum: str,
         /**
          * Mass corresponding to the formulae _chemical_formula.structural,
-         * *_iupac, *_moiety or *_sum and, together with the Z value and cell
+         * *_IUPAC, *_moiety or *_sum and, together with the Z value and cell
          * parameters yield the density given as _exptl_crystal.density_diffrn.
          */
         weight: float,
@@ -478,7 +478,7 @@ export const CifCore_Schema = {
          * A concatenated series of single-letter codes which indicate the
          * refinement restraints or constraints applied to this site. This
          * item should not be used. It has been replaced by
-         * _atom_site.refinement_flags_posn, _adp and _occupancy. It is
+         * _atom_site.refinement_flags_posn, _ADP and _occupancy. It is
          * retained in this dictionary only to provide compatibility with
          * legacy CIFs.
          */
@@ -505,9 +505,9 @@ export const CifCore_Schema = {
          * atomic  displacement parameter, U(equiv), in angstroms squared,
          * calculated from anisotropic atomic displacement  parameters.
          *
-         * U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~ a~j~)]
+         * U(equiv) = (1/3) sum~i~[sum~j~(U^ij^ a*~i~ a*~j~ a~i~.a~j~)]
          *
-         * a  = the real-space cell lengths
+         * a  = the real-space cell vectors
          * a* = the reciprocal-space cell lengths
          * Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.
          */
@@ -683,12 +683,21 @@ export const CifCore_Aliases = {
     'geom_bond.distance': [
         'geom_bond_dist',
     ],
+    'audit.block_doi': [
+        'audit_block_DOI',
+    ],
     'database_code.cod': [
         'database_code_COD',
     ],
     'database_code.csd': [
         'database_code_CSD',
     ],
+    'database_code.depnum_ccdc_archive': [
+        'database_code_depnum_CCDC_archive',
+    ],
+    'database_code.depnum_ccdc_fiz': [
+        'database_code_depnum_CCDC_fiz',
+    ],
     'database_code.icsd': [
         'database_code_ICSD',
     ],
@@ -699,6 +708,7 @@ export const CifCore_Aliases = {
         'database_code_NBS',
     ],
     'atom_site.adp_type': [
+        'atom_site_ADP_type',
         'atom_site_thermal_displace_type',
     ],
     'atom_site.label': [

src/mol-io/reader/cif/schema/mmcif.ts

@@ -1,7 +1,7 @@
 /**
  * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.350, IHM 1.17, CARB draft.
+ * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.352, IHM 1.17, CARB draft.
  *
  * @author molstar/ciftools package
  */