@datagrok/bio 2.12.16 → 2.12.18

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Files changed (38) hide show
  1. package/CHANGELOG.md +20 -2
  2. package/dist/79.js.map +1 -1
  3. package/dist/package-test.js +5 -5
  4. package/dist/package-test.js.map +1 -1
  5. package/dist/package.js +3 -3
  6. package/dist/package.js.map +1 -1
  7. package/package.json +6 -6
  8. package/src/package-test.ts +1 -1
  9. package/src/package.ts +38 -44
  10. package/src/tests/monomer-libraries-tests.ts +1 -4
  11. package/src/tests/renderers-monomer-placer-tests.ts +9 -8
  12. package/src/tests/renderers-test.ts +1 -1
  13. package/src/tests/scoring.ts +2 -2
  14. package/src/tests/substructure-filters-tests.ts +4 -2
  15. package/src/tests/to-atomic-level-tests.ts +1 -1
  16. package/src/tests/utils.ts +15 -0
  17. package/src/utils/cell-renderer.ts +45 -70
  18. package/src/utils/{poly-tool/cyclized.ts → cyclized.ts} +3 -7
  19. package/src/utils/helm-to-molfile/converter/converter.ts +10 -5
  20. package/src/utils/helm-to-molfile/converter/monomer-wrapper.ts +9 -9
  21. package/src/utils/helm-to-molfile/converter/polymer.ts +10 -3
  22. package/src/utils/monomer-cell-renderer.ts +18 -8
  23. package/src/utils/monomer-lib/lib-manager.ts +56 -18
  24. package/src/utils/monomer-lib/library-file-manager/event-manager.ts +15 -9
  25. package/src/utils/monomer-lib/library-file-manager/file-manager.ts +78 -59
  26. package/src/utils/monomer-lib/library-file-manager/file-validator.ts +3 -1
  27. package/src/utils/monomer-lib/library-file-manager/ui.ts +52 -47
  28. package/src/utils/monomer-lib/monomer-lib.ts +91 -10
  29. package/src/utils/sequence-to-mol.ts +7 -7
  30. package/src/widgets/bio-substructure-filter-helm.ts +5 -4
  31. package/src/widgets/bio-substructure-filter.ts +2 -3
  32. package/webpack.config.js +3 -0
  33. package/src/utils/poly-tool/const.ts +0 -40
  34. package/src/utils/poly-tool/csv-to-json-monomer-lib-converter.ts +0 -40
  35. package/src/utils/poly-tool/monomer-lib-handler.ts +0 -115
  36. package/src/utils/poly-tool/transformation.ts +0 -320
  37. package/src/utils/poly-tool/ui.ts +0 -59
  38. package/src/utils/poly-tool/utils.ts +0 -20
@@ -5,10 +5,13 @@ import * as OCL from 'openchemlib/full';
5
5
 
6
6
  import {errInfo} from '@datagrok-libraries/bio/src/utils/err-info';
7
7
  import {RDModule, RDMol} from '@datagrok-libraries/chem-meta/src/rdkit-api';
8
- import {_package} from '../../../package';
8
+ import {IMonomerLib} from '@datagrok-libraries/bio/src/types/index';
9
+
9
10
  import {Polymer} from './polymer';
10
11
  import {GlobalMonomerPositionHandler} from './position-handler';
11
12
 
13
+ import {_package, getMonomerLibHelper} from '../../../package';
14
+
12
15
  export class HelmToMolfileConverter {
13
16
  constructor(private helmColumn: DG.Column<string>, private df: DG.DataFrame) {
14
17
  this.helmColumn = helmColumn;
@@ -54,7 +57,7 @@ export class HelmToMolfileConverter {
54
57
  async convertToRdKitBeautifiedMolfileColumn(chiralityEngine?: boolean): Promise<DG.Column<string>> {
55
58
  const molfilesV3K = (await this.convertToMolfileV3KColumn()).toList();
56
59
  const rdKitModule: RDModule = await grok.functions.call('Chem:getRdKitModule');
57
- const beautifiedMols = molfilesV3K.map((item) =>{
60
+ const beautifiedMols = molfilesV3K.map((item) => {
58
61
  if (item === '')
59
62
  return null;
60
63
  const mol = rdKitModule.get_mol(item);
@@ -81,6 +84,7 @@ export class HelmToMolfileConverter {
81
84
  private async convertToMolfileV3KColumn(): Promise<DG.Column<string>> {
82
85
  const polymerGraphColumn: DG.Column<string> = await this.getPolymerGraphColumn();
83
86
  const rdKitModule = await grok.functions.call('Chem:getRdKitModule');
87
+ const monomerLib: IMonomerLib = (await getMonomerLibHelper()).getBioLib();
84
88
  const molfileList = polymerGraphColumn.toList().map(
85
89
  (pseudoMolfile: string, idx: number) => {
86
90
  const helm = this.helmColumn.get(idx);
@@ -88,7 +92,7 @@ export class HelmToMolfileConverter {
88
92
  return '';
89
93
  let result = '';
90
94
  try {
91
- result = this.getPolymerMolfile(helm, pseudoMolfile, rdKitModule);
95
+ result = this.getPolymerMolfile(helm, pseudoMolfile, rdKitModule, monomerLib);
92
96
  } catch (err: any) {
93
97
  const [errMsg, errStack] = errInfo(err);
94
98
  _package.logger.error(errMsg, undefined, errStack);
@@ -110,10 +114,11 @@ export class HelmToMolfileConverter {
110
114
  private getPolymerMolfile(
111
115
  helm: string,
112
116
  polymerGraph: string,
113
- rdKitModule: RDModule
117
+ rdKitModule: RDModule,
118
+ monomerLib: IMonomerLib
114
119
  ): string {
115
120
  const globalPositionHandler = new GlobalMonomerPositionHandler(polymerGraph);
116
- const polymer = new Polymer(helm, rdKitModule);
121
+ const polymer = new Polymer(helm, rdKitModule, monomerLib);
117
122
  globalPositionHandler.monomerSymbols.forEach((monomerSymbol: string, monomerIdx: number) => {
118
123
  const shift = globalPositionHandler.getMonomerShifts(monomerIdx);
119
124
  polymer.addMonomer(monomerSymbol, monomerIdx, shift);
@@ -1,11 +1,11 @@
1
- import {Monomer} from '@datagrok-libraries/bio/src/types';
1
+ import {IMonomerLib, Monomer} from '@datagrok-libraries/bio/src/types';
2
2
  import {HELM_RGROUP_FIELDS} from '@datagrok-libraries/bio/src/utils/const';
3
3
  import {RDModule, RDMol} from '@datagrok-libraries/chem-meta/src/rdkit-api';
4
- import {MonomerLibManager} from '../../monomer-lib/lib-manager';
4
+ import {MolfileHandler} from '@datagrok-libraries/chem-meta/src/parsing-utils/molfile-handler';
5
+
5
6
  import {Helm} from './helm';
6
7
  import {MolfileWrapper} from './mol-wrapper';
7
8
  import {MolfileWrapperFactory} from './mol-wrapper-factory';
8
- import {MolfileHandler} from '@datagrok-libraries/chem-meta/src/parsing-utils/molfile-handler';
9
9
 
10
10
  export class MonomerWrapper {
11
11
  private molfileWrapper: MolfileWrapper;
@@ -15,8 +15,9 @@ export class MonomerWrapper {
15
15
  private monomerSymbol: string,
16
16
  private monomerIdx: number,
17
17
  private helm: Helm,
18
- shift: {x: number, y: number},
19
- rdKitModule: RDModule
18
+ shift: { x: number, y: number },
19
+ rdKitModule: RDModule,
20
+ private readonly monomerLib: IMonomerLib
20
21
  ) {
21
22
  const libraryMonomerObject = this.getLibraryMonomerObject();
22
23
 
@@ -37,7 +38,7 @@ export class MonomerWrapper {
37
38
  private convertMolfileToV3KFormat(molfileV2K: string, monomerSymbol: string, rdKitModule: RDModule): string {
38
39
  let mol: RDMol | null = null;
39
40
  try {
40
- mol = rdKitModule.get_mol(molfileV2K, JSON.stringify({mergeQueryHs: true}))
41
+ mol = rdKitModule.get_mol(molfileV2K, JSON.stringify({mergeQueryHs: true}));
41
42
  if (mol)
42
43
  return mol.get_v3Kmolblock();
43
44
  else
@@ -49,8 +50,7 @@ export class MonomerWrapper {
49
50
 
50
51
  private getLibraryMonomerObject(): Monomer {
51
52
  const polymerType = this.helm.getPolymerTypeByMonomerIdx(this.monomerIdx);
52
- const monomerLib = MonomerLibManager.instance.getBioLib();
53
- const monomer = monomerLib.getMonomer(polymerType, this.monomerSymbol);
53
+ const monomer = this.monomerLib.getMonomer(polymerType, this.monomerSymbol);
54
54
  if (!monomer)
55
55
  throw new Error(`Monomer ${this.monomerSymbol} is not found in the library`);
56
56
  return monomer;
@@ -72,7 +72,7 @@ export class MonomerWrapper {
72
72
  return result;
73
73
  }
74
74
 
75
- private shiftCoordinates(shift: {x: number, y: number}): void {
75
+ private shiftCoordinates(shift: { x: number, y: number }): void {
76
76
  this.molfileWrapper.shiftCoordinates(shift);
77
77
  }
78
78
 
@@ -1,10 +1,16 @@
1
1
  import {RDModule} from '@datagrok-libraries/chem-meta/src/rdkit-api';
2
2
  import {V3K_CONST} from '@datagrok-libraries/chem-meta/src/formats/molfile-const';
3
+ import {IMonomerLib} from '@datagrok-libraries/bio/src/types/index';
4
+
3
5
  import {Helm} from './helm';
4
6
  import {MonomerWrapper} from './monomer-wrapper';
5
7
 
6
8
  export class Polymer {
7
- constructor(helmString: string, private rdKitModule: RDModule) {
9
+ constructor(
10
+ helmString: string,
11
+ private readonly rdKitModule: RDModule,
12
+ private readonly monomerLib: IMonomerLib
13
+ ) {
8
14
  this.helm = new Helm(helmString);
9
15
  }
10
16
 
@@ -14,9 +20,10 @@ export class Polymer {
14
20
  addMonomer(
15
21
  monomerSymbol: string,
16
22
  monomerIdx: number,
17
- shift: {x: number, y: number},
23
+ shift: { x: number, y: number },
18
24
  ): void {
19
- const monomerWrapper = new MonomerWrapper(monomerSymbol, monomerIdx, this.helm, shift, this.rdKitModule);
25
+ const monomerWrapper = new MonomerWrapper(
26
+ monomerSymbol, monomerIdx, this.helm, shift, this.rdKitModule, this.monomerLib);
20
27
 
21
28
  this.monomerWrappers.push(monomerWrapper);
22
29
  }
@@ -5,9 +5,10 @@ import * as ui from 'datagrok-api/ui';
5
5
  import {ALPHABET, getPaletteByType, monomerToShort} from '@datagrok-libraries/bio/src/utils/macromolecule';
6
6
  import {TAGS as bioTAGS} from '@datagrok-libraries/bio/src/utils/macromolecule/consts';
7
7
  import {MonomerWorks} from '@datagrok-libraries/bio/src/monomer-works/monomer-works';
8
+ import {PolymerType} from '@datagrok-libraries/bio/src/types';
8
9
 
9
- import {getMonomerLibHelper} from '../package';
10
10
  import * as C from './constants';
11
+ import {getMonomerLib} from '../package';
11
12
 
12
13
  const Tags = new class {
13
14
  tooltipHandlerTemp = 'tooltip-handler.Monomer';
@@ -29,20 +30,29 @@ export class MonomerTooltipHandler {
29
30
  !gridCell.tableColumn || !gridCell.isTableCell
30
31
  ) return false;
31
32
 
32
- const alphabet = gridCell.tableColumn.getTag(bioTAGS.alphabet);
33
+ const alphabet = gridCell.tableColumn.getTag(bioTAGS.alphabet) as ALPHABET;
33
34
  const monomerName = gridCell.cell.value;
34
- const mw = new MonomerWorks(getMonomerLibHelper().getBioLib());
35
- const monomerType: string = (alphabet === ALPHABET.DNA || alphabet === ALPHABET.RNA) ? 'RNA' :
35
+ const canvasClientRect = gridCell.grid.canvas.getBoundingClientRect();
36
+ const x1 = gridCell.bounds.right + canvasClientRect.left - 4;
37
+ const y1 = gridCell.bounds.bottom + canvasClientRect.top - 4;
38
+
39
+ const monomerLib = getMonomerLib();
40
+ if (!monomerLib) {
41
+ ui.tooltip.show(ui.divText('Monomer library is not available.'), x1, y1);
42
+ return true;
43
+ }
44
+
45
+ const mw = new MonomerWorks(monomerLib);
46
+ const polymerType: PolymerType = (alphabet === ALPHABET.DNA || alphabet === ALPHABET.RNA) ? 'RNA' :
36
47
  alphabet === ALPHABET.PT ? 'PEPTIDE' : 'PEPTIDE';
48
+ // const biotype: HelmType = [ALPHABET.RNA, ALPHABET.DNA].includes(alphabet) ? HelmTypes.NUCLEOTIDE :
49
+ // [ALPHABET.PT].includes(alphabet) ? HelmTypes.AA : HelmTypes.AA;
37
50
 
38
- const monomerMol: string | null = mw.getCappedRotatedMonomer(monomerType, monomerName);
51
+ const monomerMol: string | null = mw.getCappedRotatedMonomer(polymerType, monomerName);
39
52
  const nameDiv = ui.div(monomerName);
40
53
  const molDiv = !monomerMol ? null :
41
54
  grok.chem.svgMol(monomerMol, undefined, undefined, svgMolOptions);
42
55
 
43
- const canvasClientRect = gridCell.grid.canvas.getBoundingClientRect();
44
- const x1 = gridCell.bounds.right + canvasClientRect.left - 4;
45
- const y1 = gridCell.bounds.bottom + canvasClientRect.top - 4;
46
56
  ui.tooltip.show(ui.divV([nameDiv, ...(molDiv ? [molDiv] : [])]), x1, y1);
47
57
 
48
58
  return true; // To prevent default tooltip behaviour
@@ -3,33 +3,51 @@ import * as grok from 'datagrok-api/grok';
3
3
  import * as ui from 'datagrok-api/ui';
4
4
  import * as DG from 'datagrok-api/dg';
5
5
 
6
- import {IMonomerLib} from '@datagrok-libraries/bio/src/types/index';
6
+ import {delay} from '@datagrok-libraries/utils/src/test';
7
+ import {IMonomerLib} from '@datagrok-libraries/bio/src/types';
7
8
  import {
8
9
  getUserLibSettings, setUserLibSettings, LIB_PATH
9
10
  } from '@datagrok-libraries/bio/src/monomer-works/lib-settings';
10
11
  import {UserLibSettings} from '@datagrok-libraries/bio/src/monomer-works/types';
11
12
  import {
12
- IMonomerLibHelper,
13
+ IMonomerLibFileEventManager, IMonomerLibHelper,
13
14
  } from '@datagrok-libraries/bio/src/monomer-works/monomer-utils';
15
+
14
16
  import {MonomerLib} from './monomer-lib';
15
17
  import {MonomerLibFileManager} from './library-file-manager/file-manager';
16
18
  import {MonomerLibFileEventManager} from './library-file-manager/event-manager';
19
+
17
20
  import {_package} from '../../package';
18
21
 
19
- type MonomerLibWindowType = Window & { $monomerLibHelper: MonomerLibManager };
22
+ type MonomerLibWindowType = Window & { $monomerLibHelperPromise?: Promise<MonomerLibManager> };
20
23
  declare const window: MonomerLibWindowType;
21
24
 
22
- export async function getLibFileNameList(): Promise<string[]> {
23
- const fileEventManager = MonomerLibFileEventManager.getInstance();
24
- const fileManager = await MonomerLibFileManager.getInstance(fileEventManager);
25
- return fileManager.getValidLibraryPaths();
26
- }
27
-
28
25
  /** Singleton wrapper for MonomerLib, provides API for managing libraries on
29
26
  * the platform */
30
27
  export class MonomerLibManager implements IMonomerLibHelper {
31
28
  private readonly _monomerLib = new MonomerLib({}, 'MAIN');
32
29
 
30
+ private _eventManager: MonomerLibFileEventManager;
31
+
32
+ public get eventManager(): IMonomerLibFileEventManager { return this._eventManager; }
33
+
34
+ public async awaitLoaded(timeout: number = 3000): Promise<void> {
35
+ return await Promise.race([
36
+ (async () => {
37
+ const fileManager = await this.getFileManager();
38
+ await fileManager.filesPromise;
39
+ return true;
40
+ })(),
41
+ (async () => {
42
+ await delay(timeout);
43
+ return false;
44
+ })(),
45
+ ]).then((res) => {
46
+ if (!res)
47
+ throw new Error(`Loading monomer libraries is timeout ${timeout} ms.`);
48
+ });
49
+ }
50
+
33
51
  /** Protect constructor to prevent multiple instantiation. */
34
52
  protected constructor() {}
35
53
 
@@ -40,6 +58,19 @@ export class MonomerLibManager implements IMonomerLibHelper {
40
58
  return this._monomerLib;
41
59
  }
42
60
 
61
+ /** Instance promise of {@link getFileManager} */
62
+ private _fileManagerPromise?: Promise<MonomerLibFileManager>;
63
+
64
+ async getFileManager(): Promise<MonomerLibFileManager> {
65
+ if (this._fileManagerPromise === undefined) {
66
+ this._fileManagerPromise = (async () => {
67
+ const fileManager: MonomerLibFileManager = await MonomerLibFileManager.create(this, this._eventManager);
68
+ return fileManager;
69
+ })();
70
+ }
71
+ return this._fileManagerPromise;
72
+ }
73
+
43
74
  /** Allows syncing with managing settings/loading libraries */
44
75
  public loadLibrariesPromise: Promise<void> = Promise.resolve();
45
76
 
@@ -53,7 +84,7 @@ export class MonomerLibManager implements IMonomerLibHelper {
53
84
  // through blocking this.loadLibrariesPromise
54
85
  try {
55
86
  const [libFileNameList, settings]: [string[], UserLibSettings] = await Promise.all([
56
- getLibFileNameList(),
87
+ (await this.getFileManager()).getValidLibraryPaths(),
57
88
  getUserLibSettings(),
58
89
  ]);
59
90
 
@@ -91,9 +122,8 @@ export class MonomerLibManager implements IMonomerLibHelper {
91
122
  * @return {Promise<IMonomerLib>} Promise of IMonomerLib
92
123
  */
93
124
  async readLibrary(path: string, fileName: string): Promise<IMonomerLib> {
94
- const eventManager = MonomerLibFileEventManager.getInstance();
95
- const libFileManager = await MonomerLibFileManager.getInstance(eventManager);
96
- const lib: IMonomerLib = await libFileManager.loadLibraryFromFile(path, fileName);
125
+ const fileManager = await this.getFileManager();
126
+ const lib: IMonomerLib = await fileManager.loadLibraryFromFile(path, fileName);
97
127
  return lib;
98
128
  }
99
129
 
@@ -103,19 +133,27 @@ export class MonomerLibManager implements IMonomerLibHelper {
103
133
  if (invalidNames.length > 0)
104
134
  throw new Error(`Cannot select libraries ${invalidNames}: no such library in the list`);
105
135
  const settings = await getUserLibSettings();
106
- settings.exclude = (await getLibFileNameList()).filter((fileName) => !libFileNameList.includes(fileName));
136
+ settings.exclude = ((await this.getFileManager()).getValidLibraryPaths())
137
+ .filter((fileName) => !libFileNameList.includes(fileName));
107
138
  await setUserLibSettings(settings);
108
139
  }
109
140
 
110
141
  private async getInvalidFileNames(libFileNameList: string[]): Promise<string[]> {
111
- const availableFileNames = await getLibFileNameList();
142
+ const availableFileNames = (await this.getFileManager()).getValidLibraryPaths();
112
143
  const invalidNames = libFileNameList.filter((fileName) => !availableFileNames.includes(fileName));
113
144
  return invalidNames;
114
145
  }
115
146
 
116
147
  // -- Instance singleton --
117
- public static get instance(): MonomerLibManager {
118
- if (!window.$monomerLibHelper) window.$monomerLibHelper = new MonomerLibManager();
119
- return window.$monomerLibHelper;
148
+ public static async getInstance(): Promise<MonomerLibManager> {
149
+ let res = window.$monomerLibHelperPromise;
150
+ if (res === undefined) {
151
+ res = window.$monomerLibHelperPromise = (async () => {
152
+ const instance = new MonomerLibManager();
153
+ instance._eventManager = MonomerLibFileEventManager.getInstance();
154
+ return instance;
155
+ })();
156
+ }
157
+ return res;
120
158
  }
121
159
  }
@@ -1,7 +1,13 @@
1
- import * as rxjs from 'rxjs';
1
+ import * as grok from 'datagrok-api/grok';
2
+ import * as ui from 'datagrok-api/ui';
3
+ import * as DG from 'datagrok-api/dg';
4
+
5
+ import {BehaviorSubject, Observable, Subject} from 'rxjs';
2
6
  import {debounceTime, tap, skip} from 'rxjs/operators';
3
7
 
4
- export class MonomerLibFileEventManager {
8
+ import {IMonomerLibFileEventManager} from '@datagrok-libraries/bio/src/monomer-works/monomer-utils';
9
+
10
+ export class MonomerLibFileEventManager implements IMonomerLibFileEventManager {
5
11
  // WARNING: this must be a singleton because it manages the unique state
6
12
  private constructor() {}
7
13
 
@@ -14,9 +20,9 @@ export class MonomerLibFileEventManager {
14
20
  return MonomerLibFileEventManager._instance;
15
21
  }
16
22
 
17
- private _libraryFilesUpdateSubject$ = new rxjs.BehaviorSubject<string[]>([]);
18
- private _addLibraryFilesSubject$ = new rxjs.Subject<void>();
19
- private _librarySelectionSubject$ = new rxjs.Subject<[string, boolean]>();
23
+ private _libraryFilesUpdateSubject$ = new BehaviorSubject<string[]>([]);
24
+ private _addLibraryFilesSubject$ = new Subject<void>();
25
+ private _librarySelectionSubject$ = new Subject<[string, boolean]>();
20
26
 
21
27
  getValidFilesPathList(): string[] {
22
28
  return this._libraryFilesUpdateSubject$.getValue();
@@ -38,19 +44,19 @@ export class MonomerLibFileEventManager {
38
44
  this._libraryFilesUpdateSubject$.next(newList);
39
45
  }
40
46
 
41
- get updateUIControlsRequested$(): rxjs.Observable<string[]> {
47
+ get updateUIControlsRequested$(): Observable<string[]> {
42
48
  return this._libraryFilesUpdateSubject$.pipe(
43
49
  // debounceTime(1000)
44
50
  );
45
51
  }
46
52
 
47
- get updateValidLibraryFileListRequested$(): rxjs.Observable<string[]> {
53
+ get updateValidLibraryFileListRequested$(): Observable<string[]> {
48
54
  return this._libraryFilesUpdateSubject$.pipe(
49
55
  // debounceTime(3000)
50
56
  );
51
57
  }
52
58
 
53
- get addLibraryFileRequested$(): rxjs.Observable<void> {
59
+ get addLibraryFileRequested$(): Observable<void> {
54
60
  return this._addLibraryFilesSubject$.pipe(
55
61
  // debounceTime(1000)
56
62
  );
@@ -60,7 +66,7 @@ export class MonomerLibFileEventManager {
60
66
  this._addLibraryFilesSubject$.next();
61
67
  }
62
68
 
63
- get librarySelectionRequested$(): rxjs.Observable<[string, boolean]> {
69
+ get librarySelectionRequested$(): Observable<[string, boolean]> {
64
70
  return this._librarySelectionSubject$;
65
71
  }
66
72
 
@@ -3,47 +3,56 @@ import * as grok from 'datagrok-api/grok';
3
3
  import * as ui from 'datagrok-api/ui';
4
4
  import * as DG from 'datagrok-api/dg';
5
5
 
6
- import {IMonomerLib, Monomer} from '@datagrok-libraries/bio/src/types/index';
6
+ import {JSONSchemaType} from 'ajv';
7
+
8
+ import {IMonomerLib, Monomer} from '@datagrok-libraries/bio/src/types';
7
9
  import {LIB_PATH} from '@datagrok-libraries/bio/src/monomer-works/lib-settings';
8
- import {MonomerLib} from '../monomer-lib';
9
10
  import {
10
11
  HELM_REQUIRED_FIELD as REQ,
11
12
  } from '@datagrok-libraries/bio/src/utils/const';
12
- import {JSONSchemaType} from 'ajv';
13
+ import {
14
+ IMonomerLibHelper, IMonomerLibFileManager
15
+ } from '@datagrok-libraries/bio/src/monomer-works/monomer-utils';
16
+
17
+ import {MonomerLib} from '../monomer-lib';
13
18
  import {HELM_JSON_SCHEMA_PATH} from './consts';
14
19
  import {MonomerLibFileEventManager} from './event-manager';
15
-
16
20
  import {MonomerLibFileValidator} from './file-validator';
17
- import {MonomerLibManager} from '../lib-manager';
21
+
22
+ import {_package} from '../../../package';
23
+
18
24
 
19
25
  /** Singleton for adding, validation and reading of monomer library files.
20
26
  * All files **must** be aligned to the HELM standard before adding. */
21
- export class MonomerLibFileManager {
27
+ export class MonomerLibFileManager implements IMonomerLibFileManager {
28
+ public filesPromise: Promise<void> = Promise.resolve();
29
+
22
30
  private constructor(
23
- private libraryFileValidator: MonomerLibFileValidator,
24
- private libraryEventManager: MonomerLibFileEventManager,
31
+ private readonly fileValidator: MonomerLibFileValidator,
32
+ private readonly libHelper: IMonomerLibHelper,
33
+ public readonly eventManager: MonomerLibFileEventManager,
25
34
  ) {
26
- this.libraryEventManager.updateValidLibraryFileListRequested$.subscribe(async () => {
35
+ this.eventManager.updateValidLibraryFileListRequested$.subscribe(async () => {
27
36
  await this.updateValidLibraryList();
28
37
  });
29
38
  }
30
39
 
31
- private static instancePromise: Promise<MonomerLibFileManager> | undefined;
40
+ private static objCounter: number = -1;
41
+ private readonly objId: number = ++MonomerLibFileManager.objCounter;
42
+
43
+ protected toLog(): string {
44
+ return `MonomerLibFileManager<${this.objId}>`;
45
+ }
32
46
 
33
- static async getInstance(
34
- libraryEventManager: MonomerLibFileEventManager,
47
+ /** For internal use only, get {@link IMonomerLibHelper.getFileManager} */
48
+ public static async create(
49
+ libHelper: IMonomerLibHelper, eventManager: MonomerLibFileEventManager
35
50
  ): Promise<MonomerLibFileManager> {
36
- if (!MonomerLibFileManager.instancePromise) {
37
- MonomerLibFileManager.instancePromise = (async () => {
38
- const helmSchemaRaw = await grok.dapi.files.readAsText(HELM_JSON_SCHEMA_PATH);
39
- const helmSchema = JSON.parse(helmSchemaRaw) as JSONSchemaType<any>;
40
-
41
- const fileValidator = new MonomerLibFileValidator(helmSchema);
42
- return new MonomerLibFileManager(fileValidator, libraryEventManager);
43
- })();
44
- }
51
+ const helmSchemaRaw = await grok.dapi.files.readAsText(HELM_JSON_SCHEMA_PATH);
52
+ const helmSchema = JSON.parse(helmSchemaRaw) as JSONSchemaType<any>;
45
53
 
46
- return MonomerLibFileManager.instancePromise;
54
+ const fileValidator = new MonomerLibFileValidator(helmSchema);
55
+ return new MonomerLibFileManager(fileValidator, libHelper, eventManager);
47
56
  }
48
57
 
49
58
  /** Add standard .json monomer library */
@@ -91,72 +100,82 @@ export class MonomerLibFileManager {
91
100
  const monomers: { [polymerType: string]: { [monomerSymbol: string]: Monomer } } = {};
92
101
  const polymerTypes: string[] = [];
93
102
  rawLibData.forEach((monomer) => {
94
- if (!polymerTypes.includes(monomer[REQ.POLYMER_TYPE])) {
95
- monomers[monomer[REQ.POLYMER_TYPE]] = {};
96
- polymerTypes.push(monomer[REQ.POLYMER_TYPE]);
103
+ const polymerType = monomer[REQ.POLYMER_TYPE];
104
+ const monomerSymbol = monomer[REQ.SYMBOL];
105
+ if (!polymerTypes.includes(polymerType)) {
106
+ monomers[polymerType] = {};
107
+ polymerTypes.push(polymerType);
97
108
  }
98
- monomers[monomer[REQ.POLYMER_TYPE]][monomer[REQ.SYMBOL]] = monomer as Monomer;
109
+ monomers[polymerType][monomerSymbol] = monomer as Monomer;
99
110
  });
100
111
 
101
112
  return new MonomerLib(monomers, fileName);
102
113
  }
103
114
 
104
115
  getValidLibraryPaths(): string[] {
105
- return this.libraryEventManager.getValidFilesPathList();
116
+ return this.eventManager.getValidFilesPathList();
106
117
  }
107
118
 
108
119
  // TODO: remove after adding init from user data storage
109
120
  // WARNING: a temporary solution
110
121
  async getValidLibraryPathsAsynchronously(): Promise<string[]> {
111
- return await this.libraryEventManager.getValidLibraryPathsAsynchronously();
122
+ return await this.eventManager.getValidLibraryPathsAsynchronously();
112
123
  }
113
124
 
114
-
115
125
  private async libraryFileExists(fileName: string): Promise<boolean> {
116
126
  return await grok.dapi.files.exists(LIB_PATH + `${fileName}`);
117
127
  }
118
128
 
119
129
  private async updateValidLibraryList(): Promise<void> {
120
- const invalidFiles = [] as string[];
121
- // console.log(`files before validation:`, this.libraryEventManager.getValidFilesPathList());
122
- const filePaths = await this.getFilePathsAtDefaultLocation();
130
+ const logPrefix: string = `${this.toLog()}.updateValidLibraryList()`;
131
+ _package.logger.debug(`${logPrefix}, start`);
132
+ return this.filesPromise = this.filesPromise.then(async () => {
133
+ _package.logger.debug(`${logPrefix}, IN`);
134
+ const invalidFiles = [] as string[];
135
+ // console.log(`files before validation:`, this.libraryEventManager.getValidFilesPathList());
136
+ const filePaths = await this.getFilePathsAtDefaultLocation();
137
+
138
+ if (!this.fileListHasChanged(filePaths)) {
139
+ _package.logger.debug(`${logPrefix}, end, not changed`);
140
+ return;
141
+ }
123
142
 
124
- if (!this.fileListHasChanged(filePaths))
125
- return;
143
+ for (const path of filePaths) {
144
+ if (!path.endsWith('.json')) {
145
+ invalidFiles.push(path);
146
+ continue;
147
+ }
126
148
 
127
- for (const path of filePaths) {
128
- if (!path.endsWith('.json')) {
129
- invalidFiles.push(path);
130
- continue;
149
+ const fileContent = await grok.dapi.files.readAsText(LIB_PATH + `${path}`);
150
+ if (!this.isValidHELMLibrary(fileContent, path))
151
+ invalidFiles.push(path);
131
152
  }
132
153
 
133
- const fileContent = await grok.dapi.files.readAsText(LIB_PATH + `${path}`);
134
- if (!this.isValidHELMLibrary(fileContent, path))
135
- invalidFiles.push(path);
136
- }
137
-
138
- const validLibraryPaths = filePaths.filter((path) => !invalidFiles.includes(path));
154
+ const validLibraryPaths = filePaths.filter((path) => !invalidFiles.includes(path));
139
155
 
140
- if (this.fileListHasChanged(validLibraryPaths)) {
141
- this.libraryEventManager.changeValidFilesPathList(validLibraryPaths);
142
- MonomerLibManager.instance.loadLibraries(true);
143
- }
144
- // console.log(`files after validation:`, this.libraryEventManager.getValidFilesPathList());
156
+ if (this.fileListHasChanged(validLibraryPaths)) {
157
+ this.eventManager.changeValidFilesPathList(validLibraryPaths);
158
+ this.libHelper.loadLibraries(true);
159
+ }
160
+ // console.log(`files after validation:`, this.libraryEventManager.getValidFilesPathList());
145
161
 
146
- if (validLibraryPaths.some((el) => !el.endsWith('.json')))
147
- console.warn(`Wrong validation: ${validLibraryPaths}`);
162
+ if (validLibraryPaths.some((el) => !el.endsWith('.json')))
163
+ _package.logger.warning(`Wrong validation: ${validLibraryPaths}`);
148
164
 
149
- if (invalidFiles.length > 0) {
150
- const message = `Invalid monomer library files in ${LIB_PATH}` +
151
- `, consider fixing or removing them: ${invalidFiles.join(', ')}`;
165
+ if (invalidFiles.length > 0) {
166
+ const message = `Invalid monomer library files in ${LIB_PATH}` +
167
+ `, consider fixing or removing them: ${invalidFiles.join(', ')}`;
152
168
 
153
- console.warn(message);
154
- // grok.shell.warning(message);
155
- }
169
+ _package.logger.warning(message);
170
+ // grok.shell.warning(message);
171
+ }
172
+ _package.logger.debug(`${logPrefix}, OUT`);
173
+ });
174
+ _package.logger.debug(`${logPrefix}, end`);
156
175
  }
157
176
 
158
177
  private fileListHasChanged(newList: string[]): boolean {
159
- const currentList = this.libraryEventManager.getValidFilesPathList();
178
+ const currentList = this.eventManager.getValidFilesPathList();
160
179
  return newList.length !== currentList.length || newList.some((el, i) => el !== currentList[i]);
161
180
  }
162
181
 
@@ -167,7 +186,7 @@ export class MonomerLibFileManager {
167
186
  }
168
187
 
169
188
  private isValidHELMLibrary(fileContent: string, fileName: string): boolean {
170
- return this.libraryFileValidator.validateFile(fileContent, fileName);
189
+ return this.fileValidator.validateFile(fileContent, fileName);
171
190
  }
172
191
 
173
192
  /** Get relative paths for files in LIB_PATH */
@@ -5,7 +5,9 @@ import addErrors from 'ajv-errors';
5
5
  export class MonomerLibFileValidator {
6
6
  private validateMonomerSchema: ValidateFunction<any>;
7
7
 
8
- constructor(private helmMonomerSchema: JSONSchemaType<any>) {
8
+ constructor(
9
+ private helmMonomerSchema: JSONSchemaType<any>
10
+ ) {
9
11
  const ajv = new Ajv2020({allErrors: true, strictTuples: false});
10
12
  addErrors(ajv);
11
13
  this.validateMonomerSchema = ajv.compile(this.helmMonomerSchema);