mmcif.ts 24 KB

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  1. /**
  2. * Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
  3. *
  4. * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.293, IHM 0.130.
  5. *
  6. * @author mol-star package (src/apps/schema-generator/generate)
  7. */
  8. import { Database, Column } from 'mol-data/db'
  9. import Schema = Column.Schema
  10. const str = Schema.str;
  11. const int = Schema.int;
  12. const float = Schema.float;
  13. const coord = Schema.coord;
  14. const Aliased = Schema.Aliased;
  15. const Matrix = Schema.Matrix;
  16. const Vector = Schema.Vector;
  17. const List = Schema.List;
  18. export const mmCIF_Schema = {
  19. atom_sites: {
  20. entry_id: str,
  21. fract_transf_matrix: Matrix(3, 3),
  22. fract_transf_vector: Vector(3)
  23. },
  24. atom_site: {
  25. auth_asym_id: str,
  26. auth_atom_id: str,
  27. auth_comp_id: str,
  28. auth_seq_id: int,
  29. B_iso_or_equiv: float,
  30. Cartn_x: coord,
  31. Cartn_y: coord,
  32. Cartn_z: coord,
  33. group_PDB: Aliased<'ATOM' | 'HETATM'>(str),
  34. id: int,
  35. label_alt_id: str,
  36. label_asym_id: str,
  37. label_atom_id: str,
  38. label_comp_id: str,
  39. label_entity_id: str,
  40. label_seq_id: int,
  41. occupancy: float,
  42. type_symbol: str,
  43. pdbx_PDB_ins_code: str,
  44. pdbx_PDB_model_num: int,
  45. pdbx_formal_charge: int,
  46. ihm_model_id: int,
  47. },
  48. cell: {
  49. angle_alpha: float,
  50. angle_beta: float,
  51. angle_gamma: float,
  52. entry_id: str,
  53. length_a: float,
  54. length_b: float,
  55. length_c: float,
  56. Z_PDB: int,
  57. pdbx_unique_axis: str,
  58. },
  59. chem_comp: {
  60. formula: str,
  61. formula_weight: float,
  62. id: str,
  63. mon_nstd_flag: Aliased<'no' | 'n' | 'yes' | 'y'>(str),
  64. name: str,
  65. type: Aliased<'D-peptide linking' | 'L-peptide linking' | 'D-peptide NH3 amino terminus' | 'L-peptide NH3 amino terminus' | 'D-peptide COOH carboxy terminus' | 'L-peptide COOH carboxy terminus' | 'DNA linking' | 'RNA linking' | 'L-RNA linking' | 'L-DNA linking' | 'DNA OH 5 prime terminus' | 'RNA OH 5 prime terminus' | 'DNA OH 3 prime terminus' | 'RNA OH 3 prime terminus' | 'D-saccharide 1,4 and 1,4 linking' | 'L-saccharide 1,4 and 1,4 linking' | 'D-saccharide 1,4 and 1,6 linking' | 'L-saccharide 1,4 and 1,6 linking' | 'L-saccharide' | 'D-saccharide' | 'saccharide' | 'non-polymer' | 'peptide linking' | 'peptide-like' | 'L-gamma-peptide, C-delta linking' | 'D-gamma-peptide, C-delta linking' | 'L-beta-peptide, C-gamma linking' | 'D-beta-peptide, C-gamma linking' | 'other'>(str),
  66. pdbx_synonyms: str,
  67. },
  68. chem_comp_bond: {
  69. atom_id_1: str,
  70. atom_id_2: str,
  71. comp_id: str,
  72. value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
  73. pdbx_ordinal: int,
  74. pdbx_stereo_config: Aliased<'E' | 'Z' | 'N'>(str),
  75. pdbx_aromatic_flag: Aliased<'Y' | 'N'>(str),
  76. },
  77. entity: {
  78. id: str,
  79. src_method: Aliased<'nat' | 'man' | 'syn'>(str),
  80. type: Aliased<'polymer' | 'non-polymer' | 'macrolide' | 'water'>(str),
  81. details: str,
  82. formula_weight: float,
  83. pdbx_description: str,
  84. pdbx_number_of_molecules: float,
  85. pdbx_mutation: str,
  86. pdbx_fragment: str,
  87. pdbx_ec: List(',', x => x),
  88. },
  89. entity_poly_seq: {
  90. entity_id: str,
  91. num: int,
  92. mon_id: str,
  93. hetero: Aliased<'no' | 'n' | 'yes' | 'y'>(str)
  94. },
  95. entry: {
  96. id: str,
  97. },
  98. exptl: {
  99. entry_id: str,
  100. method: Aliased<'X-RAY DIFFRACTION' | 'NEUTRON DIFFRACTION' | 'FIBER DIFFRACTION' | 'ELECTRON CRYSTALLOGRAPHY' | 'ELECTRON MICROSCOPY' | 'SOLUTION NMR' | 'SOLID-STATE NMR' | 'SOLUTION SCATTERING' | 'POWDER DIFFRACTION' | 'INFRARED SPECTROSCOPY' | 'EPR' | 'FLUORESCENCE TRANSFER' | 'THEORETICAL MODEL'>(str),
  101. },
  102. struct: {
  103. entry_id: str,
  104. title: str,
  105. },
  106. struct_asym: {
  107. details: str,
  108. entity_id: str,
  109. id: str,
  110. pdbx_modified: str,
  111. pdbx_blank_PDB_chainid_flag: Aliased<'Y' | 'N'>(str),
  112. },
  113. struct_conf: {
  114. beg_label_asym_id: str,
  115. beg_label_comp_id: str,
  116. beg_label_seq_id: int,
  117. beg_auth_asym_id: str,
  118. beg_auth_comp_id: str,
  119. beg_auth_seq_id: int,
  120. conf_type_id: Aliased<'HELX_P' | 'HELX_OT_P' | 'HELX_RH_P' | 'HELX_RH_OT_P' | 'HELX_RH_AL_P' | 'HELX_RH_GA_P' | 'HELX_RH_OM_P' | 'HELX_RH_PI_P' | 'HELX_RH_27_P' | 'HELX_RH_3T_P' | 'HELX_RH_PP_P' | 'HELX_LH_P' | 'HELX_LH_OT_P' | 'HELX_LH_AL_P' | 'HELX_LH_GA_P' | 'HELX_LH_OM_P' | 'HELX_LH_PI_P' | 'HELX_LH_27_P' | 'HELX_LH_3T_P' | 'HELX_LH_PP_P' | 'HELX_N' | 'HELX_OT_N' | 'HELX_RH_N' | 'HELX_RH_OT_N' | 'HELX_RH_A_N' | 'HELX_RH_B_N' | 'HELX_RH_Z_N' | 'HELX_LH_N' | 'HELX_LH_OT_N' | 'HELX_LH_A_N' | 'HELX_LH_B_N' | 'HELX_LH_Z_N' | 'TURN_P' | 'TURN_OT_P' | 'TURN_TY1_P' | 'TURN_TY1P_P' | 'TURN_TY2_P' | 'TURN_TY2P_P' | 'TURN_TY3_P' | 'TURN_TY3P_P' | 'STRN'>(str),
  121. details: str,
  122. end_label_asym_id: str,
  123. end_label_comp_id: str,
  124. end_label_seq_id: int,
  125. end_auth_asym_id: str,
  126. end_auth_comp_id: str,
  127. end_auth_seq_id: int,
  128. id: str,
  129. pdbx_beg_PDB_ins_code: str,
  130. pdbx_end_PDB_ins_code: str,
  131. pdbx_PDB_helix_class: str,
  132. pdbx_PDB_helix_length: int,
  133. pdbx_PDB_helix_id: str,
  134. },
  135. struct_conn: {
  136. conn_type_id: Aliased<'covale' | 'disulf' | 'hydrog' | 'metalc' | 'mismat' | 'saltbr' | 'modres' | 'covale_base' | 'covale_sugar' | 'covale_phosphate'>(str),
  137. details: str,
  138. id: str,
  139. ptnr1_label_asym_id: str,
  140. ptnr1_label_atom_id: str,
  141. ptnr1_label_comp_id: str,
  142. ptnr1_label_seq_id: int,
  143. ptnr1_auth_asym_id: str,
  144. ptnr1_auth_comp_id: str,
  145. ptnr1_auth_seq_id: int,
  146. ptnr1_symmetry: str,
  147. ptnr2_label_asym_id: str,
  148. ptnr2_label_atom_id: str,
  149. ptnr2_label_comp_id: str,
  150. ptnr2_label_seq_id: int,
  151. ptnr2_auth_asym_id: str,
  152. ptnr2_auth_comp_id: str,
  153. ptnr2_auth_seq_id: int,
  154. ptnr2_symmetry: str,
  155. pdbx_ptnr1_PDB_ins_code: str,
  156. pdbx_ptnr1_label_alt_id: str,
  157. pdbx_ptnr1_standard_comp_id: str,
  158. pdbx_ptnr2_PDB_ins_code: str,
  159. pdbx_ptnr2_label_alt_id: str,
  160. pdbx_ptnr3_PDB_ins_code: str,
  161. pdbx_ptnr3_label_alt_id: str,
  162. pdbx_ptnr3_label_asym_id: str,
  163. pdbx_ptnr3_label_atom_id: str,
  164. pdbx_ptnr3_label_comp_id: str,
  165. pdbx_ptnr3_label_seq_id: int,
  166. pdbx_PDB_id: str,
  167. pdbx_dist_value: float,
  168. pdbx_value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad'>(str),
  169. },
  170. struct_conn_type: {
  171. criteria: str,
  172. id: Aliased<'covale' | 'disulf' | 'hydrog' | 'metalc' | 'mismat' | 'saltbr' | 'modres' | 'covale_base' | 'covale_sugar' | 'covale_phosphate'>(str),
  173. reference: str,
  174. },
  175. struct_keywords: {
  176. entry_id: str,
  177. text: List(',', x => x),
  178. pdbx_keywords: str,
  179. },
  180. struct_sheet_range: {
  181. beg_label_asym_id: str,
  182. beg_label_comp_id: str,
  183. beg_label_seq_id: int,
  184. end_label_asym_id: str,
  185. end_label_comp_id: str,
  186. end_label_seq_id: int,
  187. beg_auth_asym_id: str,
  188. beg_auth_comp_id: str,
  189. beg_auth_seq_id: int,
  190. end_auth_asym_id: str,
  191. end_auth_comp_id: str,
  192. end_auth_seq_id: int,
  193. id: str,
  194. sheet_id: str,
  195. pdbx_beg_PDB_ins_code: str,
  196. pdbx_end_PDB_ins_code: str,
  197. },
  198. struct_site: {
  199. details: str,
  200. id: str,
  201. pdbx_num_residues: int,
  202. pdbx_evidence_code: str,
  203. pdbx_auth_asym_id: str,
  204. pdbx_auth_comp_id: str,
  205. pdbx_auth_seq_id: str,
  206. pdbx_auth_ins_code: str,
  207. },
  208. struct_site_gen: {
  209. details: str,
  210. id: str,
  211. label_alt_id: str,
  212. label_asym_id: str,
  213. label_atom_id: str,
  214. label_comp_id: str,
  215. label_seq_id: int,
  216. auth_asym_id: str,
  217. auth_comp_id: str,
  218. auth_seq_id: str,
  219. site_id: str,
  220. symmetry: str,
  221. pdbx_auth_ins_code: str,
  222. pdbx_num_res: int,
  223. },
  224. symmetry: {
  225. entry_id: str,
  226. cell_setting: Aliased<'triclinic' | 'monoclinic' | 'orthorhombic' | 'tetragonal' | 'rhombohedral' | 'trigonal' | 'hexagonal' | 'cubic'>(str),
  227. Int_Tables_number: int,
  228. space_group_name_Hall: str,
  229. 'space_group_name_H-M': str,
  230. },
  231. pdbx_struct_assembly: {
  232. method_details: str,
  233. oligomeric_details: str,
  234. oligomeric_count: int,
  235. details: str,
  236. id: str,
  237. },
  238. pdbx_struct_mod_residue: {
  239. id: int,
  240. auth_asym_id: str,
  241. auth_comp_id: str,
  242. auth_seq_id: int,
  243. PDB_ins_code: str,
  244. label_asym_id: str,
  245. label_comp_id: str,
  246. label_seq_id: int,
  247. parent_comp_id: str,
  248. details: str,
  249. },
  250. pdbx_struct_oper_list: {
  251. id: str,
  252. type: Aliased<'identity operation' | 'point symmetry operation' | 'helical symmetry operation' | 'crystal symmetry operation' | '3D crystal symmetry operation' | '2D crystal symmetry operation' | 'transform to point frame' | 'transform to helical frame' | 'transform to crystal frame' | 'transform to 2D crystal frame' | 'transform to 3D crystal frame' | 'build point asymmetric unit' | 'build helical asymmetric unit' | 'build 2D crystal asymmetric unit' | 'build 3D crystal asymmetric unit'>(str),
  253. name: str,
  254. symmetry_operation: str,
  255. matrix: Matrix(3, 3),
  256. vector: Vector(3),
  257. },
  258. pdbx_struct_assembly_gen: {
  259. asym_id_list: List(',', x => x),
  260. assembly_id: str,
  261. oper_expression: str,
  262. },
  263. pdbx_reference_entity_list: {
  264. prd_id: str,
  265. ref_entity_id: str,
  266. type: str,
  267. details: str,
  268. component_id: int,
  269. },
  270. pdbx_reference_entity_link: {
  271. link_id: int,
  272. prd_id: str,
  273. details: str,
  274. ref_entity_id_1: str,
  275. ref_entity_id_2: str,
  276. entity_seq_num_1: int,
  277. entity_seq_num_2: int,
  278. comp_id_1: str,
  279. comp_id_2: str,
  280. atom_id_1: str,
  281. atom_id_2: str,
  282. value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
  283. component_1: int,
  284. component_2: int,
  285. link_class: Aliased<'PP' | 'PN' | 'NP' | 'NN'>(str),
  286. },
  287. pdbx_reference_entity_poly_link: {
  288. link_id: int,
  289. prd_id: str,
  290. ref_entity_id: str,
  291. component_id: int,
  292. entity_seq_num_1: int,
  293. entity_seq_num_2: int,
  294. comp_id_1: str,
  295. comp_id_2: str,
  296. atom_id_1: str,
  297. atom_id_2: str,
  298. value_order: Aliased<'sing' | 'doub' | 'trip' | 'quad' | 'arom' | 'poly' | 'delo' | 'pi'>(str),
  299. },
  300. pdbx_molecule: {
  301. prd_id: str,
  302. instance_id: int,
  303. asym_id: str,
  304. },
  305. pdbx_molecule_features: {
  306. prd_id: str,
  307. class: Aliased<'Antagonist' | 'Antibiotic' | 'Anticancer' | 'Anticoagulant' | 'Antifungal' | 'Antiinflammatory' | 'Antimicrobial' | 'Antineoplastic' | 'Antiparasitic' | 'Antiretroviral' | 'Anthelmintic' | 'Antithrombotic' | 'Antitumor' | 'Antiviral' | 'CASPASE inhibitor' | 'Chaperone binding' | 'Enzyme inhibitor' | 'Growth factor' | 'Immunosuppressant' | 'Inhibitor' | 'Lantibiotic' | 'Metabolism' | 'Metal transport' | 'Oxidation-reduction' | 'Receptor' | 'Thrombin inhibitor' | 'Trypsin inhibitor' | 'Toxin' | 'Transport activator' | 'Unknown' | 'Anticoagulant, Antithrombotic' | 'Antibiotic, Antimicrobial' | 'Antibiotic, Anthelmintic' | 'Antibiotic, Antineoplastic' | 'Antimicrobial, Antiretroviral' | 'Antimicrobial, Antitumor' | 'Antimicrobial, Antiparasitic, Antibiotic' | 'Thrombin inhibitor, Trypsin inhibitor'>(str),
  308. type: Aliased<'Amino acid' | 'Aminoglycoside' | 'Anthracycline' | 'Anthraquinone' | 'Ansamycin' | 'Chalkophore' | 'Chromophore' | 'Glycopeptide' | 'Cyclic depsipeptide' | 'Cyclic lipopeptide' | 'Cyclic peptide' | 'Heterocyclic' | 'Imino sugar' | 'Keto acid' | 'Lipoglycopeptide' | 'Lipopeptide' | 'Macrolide' | 'Non-polymer' | 'Nucleoside' | 'Oligopeptide' | 'Oligosaccharide' | 'Peptaibol' | 'Peptide-like' | 'Polycyclic' | 'Polypeptide' | 'Polysaccharide' | 'Quinolone' | 'Thiolactone' | 'Thiopeptide' | 'Siderophore' | 'Unknown' | 'Chalkophore, Polypeptide'>(str),
  309. name: str,
  310. details: str,
  311. },
  312. ihm_starting_model_details: {
  313. starting_model_id: str,
  314. entity_id: str,
  315. entity_description: str,
  316. asym_id: str,
  317. seq_id_begin: int,
  318. seq_id_end: int,
  319. starting_model_source: Aliased<'comparative model' | 'experimental model' | 'integrative model' | 'other ab initio models'>(str),
  320. starting_model_auth_asym_id: str,
  321. starting_model_sequence_offset: int,
  322. dataset_list_id: int,
  323. },
  324. ihm_starting_comparative_models: {
  325. ordinal_id: int,
  326. starting_model_id: str,
  327. starting_model_auth_asym_id: str,
  328. starting_model_seq_id_begin: int,
  329. starting_model_seq_id_end: int,
  330. template_auth_asym_id: str,
  331. template_seq_id_begin: int,
  332. template_seq_id_end: int,
  333. template_sequence_identity: float,
  334. template_sequence_identity_denominator: Aliased<'1' | '2' | '3' | '4' | '5'>(int),
  335. template_dataset_list_id: int,
  336. alignment_file_id: int,
  337. },
  338. ihm_starting_model_seq_dif: {
  339. ordinal_id: int,
  340. entity_id: str,
  341. asym_id: str,
  342. seq_id: int,
  343. comp_id: str,
  344. starting_model_id: str,
  345. db_asym_id: str,
  346. db_seq_id: int,
  347. db_comp_id: str,
  348. details: str,
  349. },
  350. ihm_model_representation: {
  351. ordinal_id: int,
  352. representation_id: int,
  353. segment_id: int,
  354. entity_id: str,
  355. entity_description: str,
  356. entity_asym_id: str,
  357. seq_id_begin: int,
  358. seq_id_end: int,
  359. model_object_primitive: Aliased<'atomistic' | 'sphere' | 'gaussian' | 'other'>(str),
  360. starting_model_id: str,
  361. model_mode: Aliased<'rigid' | 'flexible'>(str),
  362. model_granularity: Aliased<'by-atom' | 'by-residue' | 'multi-residue' | 'by-feature'>(str),
  363. model_object_count: int,
  364. },
  365. ihm_struct_assembly: {
  366. ordinal_id: int,
  367. assembly_id: int,
  368. parent_assembly_id: int,
  369. entity_description: str,
  370. entity_id: str,
  371. asym_id: str,
  372. seq_id_begin: int,
  373. seq_id_end: int,
  374. },
  375. ihm_struct_assembly_details: {
  376. assembly_id: int,
  377. assembly_name: str,
  378. assembly_description: str,
  379. },
  380. ihm_modeling_protocol: {
  381. ordinal_id: int,
  382. protocol_id: int,
  383. step_id: int,
  384. struct_assembly_id: int,
  385. dataset_group_id: int,
  386. struct_assembly_description: str,
  387. protocol_name: str,
  388. step_name: str,
  389. step_method: str,
  390. num_models_begin: int,
  391. num_models_end: int,
  392. multi_scale_flag: Aliased<'YES' | 'NO'>(str),
  393. multi_state_flag: Aliased<'YES' | 'NO'>(str),
  394. ordered_flag: Aliased<'YES' | 'NO'>(str),
  395. },
  396. ihm_multi_state_modeling: {
  397. ordinal_id: int,
  398. state_id: int,
  399. state_group_id: int,
  400. population_fraction: float,
  401. state_type: str,
  402. state_name: str,
  403. model_group_id: int,
  404. experiment_type: Aliased<'Fraction of bulk' | 'Single molecule'>(str),
  405. details: str,
  406. },
  407. struct_ncs_oper: {
  408. id: str,
  409. code: str,
  410. matrix: Matrix(3, 3),
  411. vector: Vector(3),
  412. details: str
  413. },
  414. ihm_modeling_post_process: {
  415. id: int,
  416. protocol_id: int,
  417. analysis_id: int,
  418. step_id: int,
  419. type: Aliased<'filter' | 'cluster' | 'rescore' | 'validation' | 'other' | 'none'>(str),
  420. feature: Aliased<'energy/score' | 'RMSD' | 'dRMSD' | 'other' | 'none'>(str),
  421. num_models_begin: int,
  422. num_models_end: int,
  423. },
  424. ihm_ensemble_info: {
  425. ensemble_id: int,
  426. ensemble_name: str,
  427. post_process_id: int,
  428. model_group_id: int,
  429. ensemble_clustering_method: Aliased<'Hierarchical' | 'Partitioning (k-means)' | 'Other'>(str),
  430. ensemble_clustering_feature: Aliased<'RMSD' | 'dRMSD' | 'other'>(str),
  431. num_ensemble_models: int,
  432. num_ensemble_models_deposited: int,
  433. ensemble_precision_value: float,
  434. ensemble_file_id: int,
  435. },
  436. ihm_model_list: {
  437. ordinal_id: int,
  438. model_id: int,
  439. model_group_id: int,
  440. model_name: str,
  441. model_group_name: str,
  442. assembly_id: int,
  443. protocol_id: int,
  444. representation_id: int,
  445. },
  446. ihm_model_representative: {
  447. id: int,
  448. model_group_id: int,
  449. model_id: int,
  450. selection_criteria: Aliased<'medoid' | 'closest to the average' | 'lowest energy' | 'target function' | 'fewest violations' | 'minimized average structure' | 'best scoring model' | 'centroid' | 'other selction criteria'>(str),
  451. },
  452. ihm_dataset_list: {
  453. id: int,
  454. data_type: Aliased<'NMR data' | '3DEM volume' | '2DEM class average' | 'EM raw micrographs' | 'SAS data' | 'CX-MS data' | 'Mass Spectrometry data' | 'EPR data' | 'H/D exchange data' | 'Single molecule FRET data' | 'Experimental model' | 'Comparative model' | 'Integrative model' | 'De Novo model' | 'Predicted contacts' | 'Mutagenesis data' | 'DNA footprinting data' | 'Yeast two-hybrid screening data' | 'Other'>(str),
  455. database_hosted: Aliased<'YES' | 'NO'>(str),
  456. },
  457. ihm_dataset_group: {
  458. ordinal_id: int,
  459. group_id: int,
  460. dataset_list_id: int,
  461. },
  462. ihm_related_datasets: {
  463. ordinal_id: int,
  464. dataset_list_id_derived: int,
  465. dataset_list_id_primary: int,
  466. },
  467. ihm_dataset_related_db_reference: {
  468. id: int,
  469. dataset_list_id: int,
  470. db_name: Aliased<'PDB' | 'BMRB' | 'EMDB' | 'EMPIAR' | 'SASBDB' | 'PRIDE' | 'MODEL ARCHIVE' | 'MASSIVE' | 'BioGRID' | 'Other'>(str),
  471. accession_code: str,
  472. version: str,
  473. details: str,
  474. },
  475. ihm_external_reference_info: {
  476. reference_id: int,
  477. reference_provider: str,
  478. reference_type: Aliased<'DOI' | 'Supplementary Files'>(str),
  479. reference: str,
  480. refers_to: Aliased<'File' | 'Archive' | 'Publication' | 'Other'>(str),
  481. associated_url: str,
  482. },
  483. ihm_external_files: {
  484. id: int,
  485. reference_id: int,
  486. file_path: str,
  487. content_type: Aliased<'Input data or restraints' | 'Modeling or post-processing output' | 'Modeling workflow or script' | 'Visualization script' | 'Other'>(str),
  488. file_size_bytes: float,
  489. details: str,
  490. },
  491. ihm_dataset_external_reference: {
  492. id: int,
  493. dataset_list_id: int,
  494. file_id: int,
  495. },
  496. ihm_localization_density_files: {
  497. id: int,
  498. file_id: int,
  499. ensemble_id: int,
  500. entity_id: str,
  501. seq_id_begin: int,
  502. seq_id_end: int,
  503. asym_id: str,
  504. },
  505. ihm_predicted_contact_restraint: {
  506. id: int,
  507. entity_id_1: str,
  508. entity_id_2: str,
  509. asym_id_1: str,
  510. asym_id_2: str,
  511. comp_id_1: str,
  512. comp_id_2: str,
  513. seq_id_1: int,
  514. seq_id_2: int,
  515. atom_id_1: str,
  516. atom_id_2: str,
  517. distance_upper_limit: float,
  518. probability: float,
  519. restraint_type: Aliased<'lower bound' | 'upper bound' | 'lower and upper bound'>(str),
  520. model_granularity: Aliased<'by-residue' | 'by-feature' | 'by-atom'>(str),
  521. dataset_list_id: int,
  522. software_id: int,
  523. },
  524. ihm_cross_link_list: {
  525. id: int,
  526. group_id: int,
  527. entity_description_1: str,
  528. entity_description_2: str,
  529. entity_id_1: str,
  530. entity_id_2: str,
  531. comp_id_1: str,
  532. comp_id_2: str,
  533. seq_id_1: int,
  534. seq_id_2: int,
  535. linker_type: Aliased<'EDC' | 'DSS' | 'EGS' | 'BS3' | 'BS2G' | 'DST' | 'sulfo-SDA' | 'sulfo-SMCC' | 'Other'>(str),
  536. dataset_list_id: int,
  537. },
  538. ihm_cross_link_restraint: {
  539. id: int,
  540. group_id: int,
  541. entity_id_1: str,
  542. entity_id_2: str,
  543. asym_id_1: str,
  544. asym_id_2: str,
  545. comp_id_1: str,
  546. comp_id_2: str,
  547. seq_id_1: int,
  548. seq_id_2: int,
  549. restraint_type: Aliased<'harmonic' | 'upper bound' | 'lower bound'>(str),
  550. conditional_crosslink_flag: Aliased<'ALL' | 'ANY'>(str),
  551. model_granularity: Aliased<'by-residue' | 'by-feature' | 'by-atom'>(str),
  552. distance_threshold: float,
  553. psi: float,
  554. sigma_1: float,
  555. sigma_2: float,
  556. },
  557. ihm_cross_link_result_parameters: {
  558. ordinal_id: int,
  559. restraint_id: int,
  560. model_id: int,
  561. psi: float,
  562. sigma_1: float,
  563. sigma_2: float,
  564. },
  565. ihm_2dem_class_average_restraint: {
  566. id: int,
  567. dataset_list_id: int,
  568. number_raw_micrographs: int,
  569. pixel_size_width: float,
  570. pixel_size_height: float,
  571. image_resolution: float,
  572. image_segment_flag: Aliased<'YES' | 'NO'>(str),
  573. number_of_projections: int,
  574. struct_assembly_id: int,
  575. details: str,
  576. },
  577. ihm_2dem_class_average_fitting: {
  578. ordinal_id: int,
  579. restraint_id: int,
  580. model_id: int,
  581. cross_correlation_coefficient: float,
  582. rot_matrix: Matrix(3, 3),
  583. tr_vector: Vector(3),
  584. },
  585. ihm_3dem_restraint: {
  586. ordinal_id: int,
  587. dataset_list_id: int,
  588. model_id: int,
  589. struct_assembly_id: int,
  590. fitting_method: str,
  591. number_of_gaussians: int,
  592. cross_correlation_coefficient: float,
  593. },
  594. ihm_sas_restraint: {
  595. ordinal_id: int,
  596. dataset_list_id: int,
  597. model_id: int,
  598. struct_assembly_id: int,
  599. profile_segment_flag: Aliased<'YES' | 'NO'>(str),
  600. fitting_atom_type: str,
  601. fitting_method: str,
  602. fitting_state: Aliased<'Single' | 'Multiple'>(str),
  603. radius_of_gyration: float,
  604. chi_value: float,
  605. details: str,
  606. },
  607. ihm_starting_model_coord: {
  608. ordinal_id: int,
  609. starting_model_id: str,
  610. group_PDB: Aliased<'ATOM' | 'HETATM'>(str),
  611. id: int,
  612. type_symbol: str,
  613. entity_id: str,
  614. atom_id: str,
  615. comp_id: str,
  616. seq_id: int,
  617. asym_id: str,
  618. Cartn_x: float,
  619. Cartn_y: float,
  620. Cartn_z: float,
  621. B_iso_or_equiv: float,
  622. },
  623. ihm_sphere_obj_site: {
  624. ordinal_id: int,
  625. entity_id: str,
  626. seq_id_begin: int,
  627. seq_id_end: int,
  628. asym_id: str,
  629. Cartn_x: float,
  630. Cartn_y: float,
  631. Cartn_z: float,
  632. object_radius: float,
  633. rmsf: float,
  634. model_id: int,
  635. },
  636. ihm_gaussian_obj_site: {
  637. ordinal_id: int,
  638. entity_id: str,
  639. seq_id_begin: int,
  640. seq_id_end: int,
  641. asym_id: str,
  642. mean_Cartn_x: float,
  643. mean_Cartn_y: float,
  644. mean_Cartn_z: float,
  645. weight: float,
  646. covariance_matrix: Matrix(3, 3),
  647. model_id: int,
  648. },
  649. ihm_gaussian_obj_ensemble: {
  650. ordinal_id: int,
  651. entity_id: str,
  652. seq_id_begin: int,
  653. seq_id_end: int,
  654. asym_id: str,
  655. mean_Cartn_x: float,
  656. mean_Cartn_y: float,
  657. mean_Cartn_z: float,
  658. weight: float,
  659. covariance_matrix: Matrix(3, 3),
  660. ensemble_id: int,
  661. },
  662. ihm_feature_list: {
  663. feature_id: int,
  664. feature_type: Aliased<'atom' | 'residue' | 'residue range'>(str),
  665. entity_type: Aliased<'polymer' | 'non-polymer' | 'macrolide' | 'water'>(str),
  666. },
  667. ihm_poly_residue_feature: {
  668. ordinal_id: int,
  669. feature_id: int,
  670. entity_id: str,
  671. asym_id: str,
  672. comp_id_begin: str,
  673. comp_id_end: str,
  674. seq_id_begin: int,
  675. seq_id_end: int,
  676. },
  677. ihm_derived_distance_restraint: {
  678. id: int,
  679. group_id: int,
  680. feature_id_1: int,
  681. feature_id_2: int,
  682. group_conditionality: Aliased<'ALL' | 'ANY'>(str),
  683. random_exclusion_fraction: float,
  684. distance_upper_limit: float,
  685. restraint_type: Aliased<'lower bound' | 'upper bound' | 'lower and upper bound'>(str),
  686. dataset_list_id: int,
  687. },
  688. }
  689. export type mmCIF_Schema = typeof mmCIF_Schema;
  690. export interface mmCIF_Database extends Database<mmCIF_Schema> {}