@datagrok-libraries/bio 5.39.8 → 5.39.10

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (48) hide show
  1. package/package.json +6 -3
  2. package/src/pdb/auto-dock-service.d.ts +40 -0
  3. package/src/pdb/auto-dock-service.d.ts.map +1 -0
  4. package/src/pdb/auto-dock-service.js +49 -0
  5. package/src/pdb/auto-dock-service.js.map +1 -0
  6. package/src/pdb/pdb-helper.d.ts +3 -0
  7. package/src/pdb/pdb-helper.d.ts.map +1 -1
  8. package/src/pdb/pdb-helper.js.map +1 -1
  9. package/src/pdb/types.d.ts +19 -0
  10. package/src/pdb/types.d.ts.map +1 -0
  11. package/src/pdb/types.js +21 -0
  12. package/src/pdb/types.js.map +1 -0
  13. package/src/types/renderer.d.ts +8 -0
  14. package/src/types/renderer.d.ts.map +1 -0
  15. package/src/types/renderer.js +2 -0
  16. package/src/types/renderer.js.map +1 -0
  17. package/src/utils/docker.d.ts +4 -0
  18. package/src/utils/docker.d.ts.map +1 -0
  19. package/src/utils/docker.js +30 -0
  20. package/src/utils/docker.js.map +1 -0
  21. package/src/utils/err-info.d.ts +4 -0
  22. package/src/utils/err-info.d.ts.map +1 -0
  23. package/src/utils/err-info.js +23 -0
  24. package/src/utils/err-info.js.map +1 -0
  25. package/src/utils/poly-tool/monomer-lib-handler.js +2 -2
  26. package/src/utils/poly-tool/monomer-lib-handler.js.map +1 -1
  27. package/src/utils/syncer.d.ts +20 -0
  28. package/src/utils/syncer.d.ts.map +1 -0
  29. package/src/utils/syncer.js +29 -0
  30. package/src/utils/syncer.js.map +1 -0
  31. package/src/utils/units-handler.d.ts +1 -0
  32. package/src/utils/units-handler.d.ts.map +1 -1
  33. package/src/utils/units-handler.js +14 -10
  34. package/src/utils/units-handler.js.map +1 -1
  35. package/src/viewers/molstar-viewer.d.ts +2 -8
  36. package/src/viewers/molstar-viewer.d.ts.map +1 -1
  37. package/src/viewers/molstar-viewer.js +2 -1
  38. package/src/viewers/molstar-viewer.js.map +1 -1
  39. package/src/viewers/ngl-gl-service.d.ts +30 -0
  40. package/src/viewers/ngl-gl-service.d.ts.map +1 -0
  41. package/src/viewers/ngl-gl-service.js +11 -0
  42. package/src/viewers/ngl-gl-service.js.map +1 -0
  43. package/src/viewers/ngl-gl-viewer.d.ts +3 -23
  44. package/src/viewers/ngl-gl-viewer.d.ts.map +1 -1
  45. package/src/viewers/ngl-gl-viewer.js +2 -10
  46. package/src/viewers/ngl-gl-viewer.js.map +1 -1
  47. package/src/viewers/viewer.d.ts +2 -1
  48. package/src/viewers/viewer.d.ts.map +1 -1
package/package.json CHANGED
@@ -8,22 +8,25 @@
8
8
  "access": "public"
9
9
  },
10
10
  "friendlyName": "Datagrok bio library",
11
- "version": "5.39.8",
11
+ "version": "5.39.10",
12
12
  "description": "",
13
13
  "dependencies": {
14
- "@datagrok-libraries/gridext": "^1.3.64",
15
- "@datagrok-libraries/utils": "^4.1.0",
14
+ "@datagrok-libraries/gridext": "^1.3.68",
15
+ "@datagrok-libraries/utils": "^4.1.34",
16
16
  "@datagrok-libraries/ml": "^6.3.48",
17
17
  "@deck.gl/core": "8.8.12",
18
18
  "cash-dom": "latest",
19
19
  "datagrok-api": "^1.13.3",
20
20
  "dayjs": "latest",
21
21
  "fastest-levenshtein": "^1.0.16",
22
+ "js-base64": "^3.7.5",
22
23
  "mjolnir.js": "^2.7.0",
23
24
  "rxjs": "^6.5.5",
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+ "uuid": "^9.0.1",
24
26
  "wu": "latest"
25
27
  },
26
28
  "devDependencies": {
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+ "@types/uuid": "^9.0.1",
27
30
  "@types/wu": "latest",
28
31
  "@typescript-eslint/eslint-plugin": "latest",
29
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  "@typescript-eslint/parser": "latest",
@@ -0,0 +1,40 @@
1
+ import * as DG from 'datagrok-api/dg';
2
+ import { BiostructureData } from './types';
3
+ import { DockerContainerStatus } from '../utils/docker';
4
+ export declare enum AutoDockErrorLevel {
5
+ Info = 0,
6
+ Warning = 1,
7
+ Error = 2
8
+ }
9
+ export declare class AutoDockError extends Error {
10
+ readonly level: AutoDockErrorLevel;
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+ constructor(level: AutoDockErrorLevel, message: string);
12
+ }
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+ export declare class AutoDock {
14
+ static error(message: string): AutoDockError;
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+ static warning(message: string): AutoDockError;
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+ static info(message: string): AutoDockError;
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+ }
18
+ /** Number of grid points. Each must be an event integer number. */
19
+ export declare class GridSize {
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+ readonly x: number;
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+ readonly y: number;
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+ readonly z: number;
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+ constructor(x: number, y: number, z: number);
24
+ }
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+ export type AutoDockRunResult = {
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+ posesDf: DG.DataFrame;
27
+ };
28
+ export interface IAutoDockService {
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+ get ready(): boolean;
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+ awaitStatus(targetStatus: DockerContainerStatus, timeout?: number): Promise<void>;
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+ startDockerContainer(timeout?: number): Promise<void>;
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+ /**
33
+ * @param receptor PDB string of target (receptor) structure
34
+ * @param ligand PDB or mol structure of the ligand to be docked
35
+ * @param npts Grid
36
+ */
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+ run(receptor: string, ligand: BiostructureData, npts: GridSize, poseCount?: number, posColName?: string): Promise<AutoDockRunResult>;
38
+ }
39
+ export declare function getAutoDockService(): Promise<IAutoDockService>;
40
+ //# sourceMappingURL=auto-dock-service.d.ts.map
@@ -0,0 +1 @@
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@@ -0,0 +1,49 @@
1
+ import * as DG from 'datagrok-api/dg';
2
+ export var AutoDockErrorLevel;
3
+ (function (AutoDockErrorLevel) {
4
+ AutoDockErrorLevel[AutoDockErrorLevel["Info"] = 0] = "Info";
5
+ AutoDockErrorLevel[AutoDockErrorLevel["Warning"] = 1] = "Warning";
6
+ AutoDockErrorLevel[AutoDockErrorLevel["Error"] = 2] = "Error";
7
+ })(AutoDockErrorLevel || (AutoDockErrorLevel = {}));
8
+ ;
9
+ export class AutoDockError extends Error {
10
+ constructor(level, message) {
11
+ super(message);
12
+ this.level = level;
13
+ }
14
+ }
15
+ export class AutoDock {
16
+ static error(message) {
17
+ return new AutoDockError(AutoDockErrorLevel.Error, message);
18
+ }
19
+ static warning(message) {
20
+ return new AutoDockError(AutoDockErrorLevel.Warning, message);
21
+ }
22
+ static info(message) {
23
+ return new AutoDockError(AutoDockErrorLevel.Info, message);
24
+ }
25
+ }
26
+ /** Number of grid points. Each must be an event integer number. */
27
+ export class GridSize {
28
+ constructor(x, y, z) {
29
+ this.x = x;
30
+ this.y = y;
31
+ this.z = z;
32
+ if (x % 2 !== 0)
33
+ throw AutoDock.error('Grid number x must be even.');
34
+ if (y % 2 !== 0)
35
+ throw AutoDock.error('Grid number y must be even.');
36
+ if (z % 2 !== 0)
37
+ throw AutoDock.error('Grid number z must be even.');
38
+ }
39
+ }
40
+ export async function getAutoDockService() {
41
+ const packageName = 'BiostructureViewer';
42
+ const funcName = 'getAutoDockService';
43
+ const funcList = DG.Func.find({ package: packageName, name: funcName });
44
+ if (funcList.length === 0)
45
+ throw new Error(`Package '${packageName}' must be installed for AutoDock service.`);
46
+ const res = (await funcList[0].prepare().call()).getOutputParamValue();
47
+ return res;
48
+ }
49
+ //# sourceMappingURL=auto-dock-service.js.map
@@ -0,0 +1 @@
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@@ -9,6 +9,9 @@ export type PdbResDataFrameType = DG.DataFrame & {
9
9
  };
10
10
  export interface IPdbHelper {
11
11
  pdbToDf(pdb: string, name: string): Promise<PdbResDataFrameType>;
12
+ parsePdbqt(pdbqtStr: string, molColName?: string): DG.DataFrame;
13
+ molToPdb(mol: string): Promise<string>;
14
+ pdbqtToMol(pdbqt: string): Promise<string>;
12
15
  }
13
16
  export declare function getPdbHelper(): Promise<IPdbHelper>;
14
17
  //# sourceMappingURL=pdb-helper.d.ts.map
@@ -1 +1 @@
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@@ -1 +1 @@
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@@ -0,0 +1,19 @@
1
+ export type BiostructureData = {
2
+ binary: boolean;
3
+ ext: string;
4
+ data: string | Uint8Array;
5
+ options?: {
6
+ name?: string;
7
+ dataLabel?: string;
8
+ };
9
+ };
10
+ /**
11
+ * Viewer does not support a property of type extending String event completely compatible
12
+ */
13
+ export declare class BiostructureDataJson extends String {
14
+ protected constructor(value: string);
15
+ static null: string;
16
+ static fromData(src: BiostructureData): string;
17
+ static toData(src: string): BiostructureData;
18
+ }
19
+ //# sourceMappingURL=types.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AAMA,MAAM,MAAM,gBAAgB,GAAG;IAC7B,MAAM,EAAE,OAAO,CAAC;IAChB,GAAG,EAAE,MAAM,CAAC;IACZ,IAAI,EAAE,MAAM,GAAG,UAAU,CAAC;IAC1B,OAAO,CAAC,EAAE;QAAE,IAAI,CAAC,EAAE,MAAM,CAAC;QAAC,SAAS,CAAC,EAAE,MAAM,CAAC;KAAE,CAAC;CAClD,CAAA;AAED;;GAEG;AACH,qBAAa,oBAAqB,SAAQ,MAAM;IAC9C,SAAS,aAAa,KAAK,EAAE,MAAM;IAInC,MAAM,CAAC,IAAI,SAAU;IAErB,MAAM,CAAC,QAAQ,CAAC,GAAG,EAAE,gBAAgB,GAAG,MAAM;IAK9C,MAAM,CAAC,MAAM,CAAC,GAAG,EAAE,MAAM,GAAG,gBAAgB;CAK7C"}
@@ -0,0 +1,21 @@
1
+ import { Base64 } from 'js-base64';
2
+ /**
3
+ * Viewer does not support a property of type extending String event completely compatible
4
+ */
5
+ export class BiostructureDataJson extends String {
6
+ constructor(value) {
7
+ super(value);
8
+ }
9
+ static fromData(src) {
10
+ const dataStr = src.binary ? Base64.fromUint8Array(src.data) : src.data;
11
+ return JSON.stringify({ data: dataStr, ext: src.ext, binary: src.binary, options: src.options });
12
+ }
13
+ static toData(src) {
14
+ const data = JSON.parse(src);
15
+ if (data)
16
+ data.data = data.binary ? Base64.toUint8Array(data.data) : data.data;
17
+ return data;
18
+ }
19
+ }
20
+ BiostructureDataJson.null = 'null';
21
+ //# sourceMappingURL=types.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"types.js","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,MAAM,EAAC,MAAM,WAAW,CAAC;AASjC;;GAEG;AACH,MAAM,OAAO,oBAAqB,SAAQ,MAAM;IAC9C,YAAsB,KAAa;QACjC,KAAK,CAAC,KAAK,CAAC,CAAC;IACf,CAAC;IAID,MAAM,CAAC,QAAQ,CAAC,GAAqB;QACnC,MAAM,OAAO,GAAG,GAAG,CAAC,MAAM,CAAC,CAAC,CAAC,MAAM,CAAC,cAAc,CAAC,GAAG,CAAC,IAAkB,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,IAAc,CAAC;QAChG,OAAO,IAAI,CAAC,SAAS,CAAC,EAAC,IAAI,EAAE,OAAO,EAAE,GAAG,EAAE,GAAG,CAAC,GAAG,EAAE,MAAM,EAAE,GAAG,CAAC,MAAM,EAAE,OAAO,EAAE,GAAG,CAAC,OAAO,EAAC,CAAC,CAAC;IACjG,CAAC;IAED,MAAM,CAAC,MAAM,CAAC,GAAW;QACvB,MAAM,IAAI,GAAG,IAAI,CAAC,KAAK,CAAC,GAAwB,CAAC,CAAC;QAClD,IAAI,IAAI;YAAE,IAAI,CAAC,IAAI,GAAG,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,MAAM,CAAC,YAAY,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC;QAC/E,OAAO,IAAI,CAAC;IACd,CAAC;;AAXM,yBAAI,GAAG,MAAM,CAAC"}
@@ -0,0 +1,8 @@
1
+ import { Observable } from 'rxjs';
2
+ export interface IRenderer {
3
+ get onRendered(): Observable<void>;
4
+ invalidate(): void;
5
+ /** @param timeout Default 5000 ms */
6
+ awaitRendered(timeout?: number): Promise<void>;
7
+ }
8
+ //# sourceMappingURL=renderer.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"renderer.d.ts","sourceRoot":"","sources":["renderer.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,UAAU,EAAC,MAAM,MAAM,CAAC;AAEhC,MAAM,WAAW,SAAS;IACxB,IAAI,UAAU,IAAI,UAAU,CAAC,IAAI,CAAC,CAAC;IAEnC,UAAU,IAAI,IAAI,CAAC;IAEnB,sCAAsC;IACtC,aAAa,CAAC,OAAO,CAAC,EAAE,MAAM,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;CAChD"}
@@ -0,0 +1,2 @@
1
+ export {};
2
+ //# sourceMappingURL=renderer.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"renderer.js","sourceRoot":"","sources":["renderer.ts"],"names":[],"mappings":""}
@@ -0,0 +1,4 @@
1
+ import { ILogger } from './syncer';
2
+ export type DockerContainerStatus = 'stopped' | 'started' | 'pending change' | 'changing' | 'error' | 'checking';
3
+ export declare function awaitStatus(dcId: string, targetStatus: DockerContainerStatus, timeout: number | undefined, logger: ILogger): Promise<void>;
4
+ //# sourceMappingURL=docker.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"docker.d.ts","sourceRoot":"","sources":["docker.ts"],"names":[],"mappings":"AAKA,OAAO,EAAC,OAAO,EAAC,MAAM,UAAU,CAAC;AAGjC,MAAM,MAAM,qBAAqB,GAAG,SAAS,GAAG,SAAS,GAAG,gBAAgB,GAAG,UAAU,GAAG,OAAO,GAAG,UAAU,CAAC;AAEjH,wBAAsB,WAAW,CAC/B,IAAI,EAAE,MAAM,EAAE,YAAY,EAAE,qBAAqB,EAAE,OAAO,oBAAgB,EAAE,MAAM,EAAE,OAAO,GAC1F,OAAO,CAAC,IAAI,CAAC,CAwBf"}
@@ -0,0 +1,30 @@
1
+ import * as grok from 'datagrok-api/grok';
2
+ import { Subject } from 'rxjs';
3
+ import { testEvent } from '@datagrok-libraries/utils/src/test';
4
+ export async function awaitStatus(dcId, targetStatus, timeout = 30000, logger) {
5
+ const t1 = window.performance.now();
6
+ const event = new Subject();
7
+ const pollingHandler = async () => {
8
+ const dc = await grok.dapi.docker.dockerContainers.find(dcId);
9
+ if (dc.status === targetStatus)
10
+ event.next(dc);
11
+ return dc;
12
+ };
13
+ let interval;
14
+ try {
15
+ await testEvent(event, (dc) => {
16
+ const t2 = window.performance.now();
17
+ logger.debug(`awaitStatus(), ` +
18
+ `docker container ('${dc.name}') GET status = '${targetStatus}' in ${t2 - t1} ms.`);
19
+ }, async () => {
20
+ const dc = await pollingHandler(); // -> event
21
+ logger.debug(`awaitStatus(), ` +
22
+ `docker container ('${dc.name}') HAS status = '${dc.status}'.`);
23
+ interval = window.setInterval(pollingHandler, 200);
24
+ }, timeout);
25
+ }
26
+ finally {
27
+ window.clearInterval(interval);
28
+ }
29
+ }
30
+ //# sourceMappingURL=docker.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"docker.js","sourceRoot":"","sources":["docker.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,IAAI,MAAM,mBAAmB,CAAC;AAG1C,OAAO,EAAC,OAAO,EAAC,MAAM,MAAM,CAAC;AAC7B,OAAO,EAAC,SAAS,EAAC,MAAM,oCAAoC,CAAC;AAM7D,MAAM,CAAC,KAAK,UAAU,WAAW,CAC/B,IAAY,EAAE,YAAmC,EAAE,UAAkB,KAAK,EAAE,MAAe;IAE3F,MAAM,EAAE,GAAW,MAAM,CAAC,WAAW,CAAC,GAAG,EAAE,CAAC;IAC5C,MAAM,KAAK,GAAG,IAAI,OAAO,EAAsB,CAAC;IAChD,MAAM,cAAc,GAAG,KAAK,IAAiC,EAAE;QAC7D,MAAM,EAAE,GAAG,MAAM,IAAI,CAAC,IAAI,CAAC,MAAM,CAAC,gBAAgB,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;QAC9D,IAAI,EAAE,CAAC,MAAM,KAAK,YAAY;YAC5B,KAAK,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;QACjB,OAAO,EAAE,CAAC;IACZ,CAAC,CAAC;IACF,IAAI,QAAiB,CAAC;IACtB,IAAI;QACF,MAAM,SAAS,CAAC,KAAK,EAAE,CAAC,EAAE,EAAE,EAAE;YAC5B,MAAM,EAAE,GAAW,MAAM,CAAC,WAAW,CAAC,GAAG,EAAE,CAAC;YAC5C,MAAM,CAAC,KAAK,CAAC,iBAAiB;gBAC5B,sBAAsB,EAAE,CAAC,IAAI,oBAAoB,YAAY,QAAQ,EAAE,GAAG,EAAE,MAAM,CAAC,CAAC;QACxF,CAAC,EAAE,KAAK,IAAI,EAAE;YACZ,MAAM,EAAE,GAAG,MAAM,cAAc,EAAE,CAAC,CAAC,WAAW;YAC9C,MAAM,CAAC,KAAK,CAAC,iBAAiB;gBAC5B,sBAAsB,EAAE,CAAC,IAAI,oBAAoB,EAAE,CAAC,MAAM,IAAI,CAAC,CAAC;YAClE,QAAQ,GAAG,MAAM,CAAC,WAAW,CAAC,cAAc,EAAE,GAAG,CAAC,CAAC;QACrD,CAAC,EAAE,OAAO,CAAC,CAAC;KACb;YAAS;QACR,MAAM,CAAC,aAAa,CAAC,QAAQ,CAAC,CAAC;KAChC;AACH,CAAC"}
@@ -0,0 +1,4 @@
1
+ export declare function errMsg(err: any): string;
2
+ export declare function errStack(err: any): string | undefined;
3
+ export declare function errInfo(err: any): [string, string | undefined];
4
+ //# sourceMappingURL=err-info.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"err-info.d.ts","sourceRoot":"","sources":["err-info.ts"],"names":[],"mappings":"AAIA,wBAAgB,MAAM,CAAC,GAAG,EAAE,GAAG,GAAG,MAAM,CAWvC;AAED,wBAAgB,QAAQ,CAAC,GAAG,EAAE,GAAG,GAAG,MAAM,GAAG,SAAS,CAMrD;AAED,wBAAgB,OAAO,CAAC,GAAG,EAAE,GAAG,GAAG,CAAC,MAAM,EAAE,MAAM,GAAG,SAAS,CAAC,CAE9D"}
@@ -0,0 +1,23 @@
1
+ export function errMsg(err) {
2
+ if (typeof err === 'string' || err instanceof String)
3
+ return err;
4
+ else if (err.constructor.name === 'StateError')
5
+ return err['message'];
6
+ else if (err.constructor.name === 'StateError' && '$thrownJsError' in err)
7
+ return errMsg(err['$thrownJsError']);
8
+ else if (err instanceof Error)
9
+ return err.message;
10
+ else
11
+ return err.toString();
12
+ }
13
+ export function errStack(err) {
14
+ if (err instanceof Error)
15
+ return err.stack;
16
+ else if (err.constructor.name === 'StateError' && '$thrownJsError' in err)
17
+ return errStack(err['$thrownJsError']);
18
+ return undefined;
19
+ }
20
+ export function errInfo(err) {
21
+ return [errMsg(err), errStack(err)];
22
+ }
23
+ //# sourceMappingURL=err-info.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"err-info.js","sourceRoot":"","sources":["err-info.ts"],"names":[],"mappings":"AAIA,MAAM,UAAU,MAAM,CAAC,GAAQ;IAC7B,IAAI,OAAO,GAAG,KAAK,QAAQ,IAAI,GAAG,YAAY,MAAM;QAClD,OAAO,GAAa,CAAC;SAClB,IAAI,GAAG,CAAC,WAAW,CAAC,IAAI,KAAK,YAAY;QAC5C,OAAO,GAAG,CAAC,SAAS,CAAC,CAAC;SACnB,IAAI,GAAG,CAAC,WAAW,CAAC,IAAI,KAAK,YAAY,IAAI,gBAAgB,IAAI,GAAG;QACvE,OAAO,MAAM,CAAC,GAAG,CAAC,gBAAgB,CAAC,CAAC,CAAC;SAClC,IAAI,GAAG,YAAY,KAAK;QAC3B,OAAQ,GAAa,CAAC,OAAO,CAAC;;QAE9B,OAAO,GAAG,CAAC,QAAQ,EAAE,CAAC;AAC1B,CAAC;AAED,MAAM,UAAU,QAAQ,CAAC,GAAQ;IAC/B,IAAI,GAAG,YAAY,KAAK;QACtB,OAAO,GAAG,CAAC,KAAK,CAAC;SACd,IAAI,GAAG,CAAC,WAAW,CAAC,IAAI,KAAK,YAAY,IAAI,gBAAgB,IAAI,GAAG;QACvE,OAAO,QAAQ,CAAC,GAAG,CAAC,gBAAgB,CAAC,CAAC,CAAC;IACzC,OAAO,SAAS,CAAC;AACnB,CAAC;AAED,MAAM,UAAU,OAAO,CAAC,GAAQ;IAC9B,OAAO,CAAC,MAAM,CAAC,GAAG,CAAC,EAAE,QAAQ,CAAC,GAAG,CAAC,CAAC,CAAC;AACtC,CAAC"}
@@ -42,9 +42,9 @@ export class PolyToolMonomerLibHandler {
42
42
  }
43
43
  class SmilesHandler {
44
44
  constructor(rawSmiles) {
45
- const regex = new RegExp('\\[r\\]', 'g');
45
+ const regex = /\[R(\d+)\]/g;
46
46
  let i = 0;
47
- this.smilesWithRGroups = rawSmiles.replace(regex, (match) => { ++i; return `[${i}*]`; });
47
+ this.smilesWithRGroups = rawSmiles.replace(regex, (_, capturedDigit) => { ++i; return `[${capturedDigit}*]`; });
48
48
  this.numberOfRGroups = i;
49
49
  }
50
50
  getSmilesWithRGroups() {
@@ -1 +1 @@
1
- {"version":3,"file":"monomer-lib-handler.js","sourceRoot":"","sources":["monomer-lib-handler.ts"],"names":[],"mappings":"AAGA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,OAAO,EACQ,+BAA+B,EAAE,aAAa,EAAE,mBAAmB,EACjF,MAAM,mBAAmB,CAAC;AAG3B,MAAM,OAAO,yBAAyB;IACpC,YAAoB,MAAa;QAAb,WAAM,GAAN,MAAM,CAAO;IAAI,CAAC;IAEtC,OAAO;QACL,OAAO,IAAI,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,KAAK,EAAE,EAAE;YACjC,OAAO,OAAO,KAAK,KAAK,QAAQ;gBAC9B,MAAM,CAAC,MAAM,CAAC,+BAA+B,CAAC,CAAC,KAAK,CAAC,CAAC,KAAK,EAAE,EAAE;oBAC7D,OAAO,KAAK,IAAI,KAAK;wBACnB,OAAO,KAAK,CAAC,KAAK,CAAC,KAAK,QAAQ,CAAC;gBACrC,CAAC,CAAC,CAAC;QACP,CAAC,CAAC,CAAC;IACL,CAAC;IAED,iBAAiB;QACf,MAAM,SAAS,GAAU,EAAE,CAAC;QAC5B,IAAI,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,UAAU,EAAE,EAAE;YACjC,MAAM,OAAO,GAAG,IAAI,CAAC,cAAc,CAAC,UAAU,CAAC,CAAC;YAChD,SAAS,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;QAC1B,CAAC,CAAC,CAAC;QACH,OAAO,SAAS,CAAC;IACnB,CAAC;IAEO,cAAc,CAAC,UAAe;QACpC,MAAM,OAAO,GAAY,EAAC,GAAG,aAAa,EAAC,CAAC;QAE5C,MAAM,CAAC,OAAO,CAAC,+BAA+B,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,EAAE,KAAK,CAAC,EAAE,EAAE;YACvE,MAAM,aAAa,GAAG,UAAU,CAAC,KAAK,CAAW,CAAC;YAClD,YAAY;YACZ,OAAO,CAAC,GAAG,CAAC,GAAG,aAAa,CAAC;QAC/B,CAAC,CAAC,CAAC;QAEH,IAAI,GAAG,oCAAqB,CAAC;QAC7B,MAAM,SAAS,GAAG,UAAU,CAAC,+BAA+B,CAAC,GAAG,CAAC,CAAC,CAAC;QACnE,MAAM,aAAa,GAAG,IAAI,aAAa,CAAC,SAAS,CAAC,CAAC;QACnD,MAAM,MAAM,GAAG,aAAa,CAAC,eAAe,EAAE,CAAC;QAC/C,OAAO,CAAC,GAAG,CAAC,GAAG,MAAM,CAAC;QAEtB,GAAG,sCAAsB,CAAC;QAC1B,OAAO,CAAC,GAAG,CAAC,GAAG,aAAa,CAAC,UAAU,CAAC,aAAa,CAAC,kBAAkB,EAAE,CAAC,CAAC;QAE5E,GAAG,sCAAsB,CAAC;QAC1B,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,eAAe,CAAC,aAAa,CAAC,oBAAoB,EAAE,CAAC,CAAC,UAAU,EAAE,CAAC;QAEtF,OAAO,OAAO,CAAC;IACjB,CAAC;CACF;AAED,MAAM,aAAa;IACjB,YAAY,SAAiB;QAC3B,MAAM,KAAK,GAAG,IAAI,MAAM,CAAC,SAAS,EAAE,GAAG,CAAC,CAAC;QACzC,IAAI,CAAC,GAAG,CAAC,CAAC;QACV,IAAI,CAAC,iBAAiB,GAAG,SAAS,CAAC,OAAO,CAAC,KAAK,EAAE,CAAC,KAAK,EAAE,EAAE,GAAG,EAAE,CAAC,CAAC,CAAC,OAAO,IAAI,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;QACzF,IAAI,CAAC,eAAe,GAAG,CAAC,CAAC;IAC3B,CAAC;IAKD,oBAAoB;QAClB,OAAO,IAAI,CAAC,iBAAiB,CAAC;IAChC,CAAC;IAED,eAAe;QACb,MAAM,MAAM,GAAG,IAAI,CAAC,UAAU,EAAE,CAAC;QACjC,OAAO,MAAM,CAAC;IAChB,CAAC;IAED,kBAAkB;QAChB,OAAO,IAAI,CAAC,eAAe,CAAC;IAC9B,CAAC;IAEO,UAAU;QAChB,IAAI,MAAM,GAAG,IAAI,CAAC,iBAAiB,CAAC,OAAO,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;QAC7D,MAAM,GAAG,MAAM,CAAC,OAAO,CAAC,MAAM,EAAE,QAAQ,CAAC,CAAC;QAC1C,OAAO,MAAM,CAAC,OAAO,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC;IACzC,CAAC;CACF;AAED,MAAM,aAAa;IACjB,gBAAuB,CAAC;IAAA,CAAC;IAEzB,MAAM,CAAC,UAAU,CAAC,eAAuB;QACvC,OAAO,mBAAmB,CAAC,KAAK,CAAC,CAAC,EAAE,eAAe,CAAC,CAAC;IACvD,CAAC;CACF;AAED,MAAM,eAAe;IACnB,YAAoB,iBAAyB;QAAzB,sBAAiB,GAAjB,iBAAiB,CAAQ;IAAI,CAAC;IAElD,UAAU;QACR,IAAI,OAAO,GAAG,EAAE,CAAC,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,iBAAiB,EAAE,EAAE,CAAC,IAAI,CAAC,QAAQ,CAAC,MAAM,EAAE,EAAE,CAAC,IAAI,CAAC,QAAQ,CAAC,QAAQ,CAAC,CAAC;QAC1G,OAAO,GAAG,IAAI,CAAC,cAAc,CAAC,OAAO,CAAC,CAAC;QACvC,OAAO,GAAG,IAAI,CAAC,gBAAgB,CAAC,OAAO,CAAC,CAAC;QACzC,OAAO,OAAO,CAAC;IACjB,CAAC;IAEO,cAAc,CAAC,UAAkB;QACvC,OAAO,UAAU,CAAC,OAAO,CAAC,QAAQ,EAAE,QAAQ,CAAC,CAAC;IAChD,CAAC;IAEO,gBAAgB,CAAC,OAAe;QACtC,OAAO,OAAO,CAAC,OAAO,CAAC,QAAQ,EAAE,IAAI,CAAC,CAAC;IACzC,CAAC;CACF"}
1
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@@ -0,0 +1,20 @@
1
+ export declare enum LogLevel {
2
+ error = 0,
3
+ warning = 1,
4
+ info = 2,
5
+ debug = 3
6
+ }
7
+ export interface ILogger {
8
+ error(message: any, params?: object | undefined, stackTrace?: string | undefined): void;
9
+ warning(message: string, params?: object | undefined): void;
10
+ info(message: string, params?: object | undefined): void;
11
+ debug(message: string, params?: object | undefined): void;
12
+ }
13
+ export declare class PromiseSyncer {
14
+ private readonly logger;
15
+ private promise;
16
+ constructor(logger: ILogger);
17
+ private syncCounter;
18
+ sync(logPrefix: string, func: () => Promise<void>): void;
19
+ }
20
+ //# sourceMappingURL=syncer.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"syncer.d.ts","sourceRoot":"","sources":["syncer.ts"],"names":[],"mappings":"AAQA,oBAAY,QAAQ;IAAG,KAAK,IAAI;IAAE,OAAO,IAAI;IAAE,IAAI,IAAI;IAAE,KAAK,IAAI;CAAC;AAEnE,MAAM,WAAW,OAAO;IACtB,KAAK,CAAC,OAAO,EAAE,GAAG,EAAE,MAAM,CAAC,EAAE,MAAM,GAAG,SAAS,EAAE,UAAU,CAAC,EAAE,MAAM,GAAG,SAAS,GAAG,IAAI,CAAC;IACxF,OAAO,CAAC,OAAO,EAAE,MAAM,EAAE,MAAM,CAAC,EAAE,MAAM,GAAG,SAAS,GAAG,IAAI,CAAC;IAC5D,IAAI,CAAC,OAAO,EAAE,MAAM,EAAE,MAAM,CAAC,EAAE,MAAM,GAAG,SAAS,GAAG,IAAI,CAAC;IACzD,KAAK,CAAC,OAAO,EAAE,MAAM,EAAE,MAAM,CAAC,EAAE,MAAM,GAAG,SAAS,GAAG,IAAI,CAAC;CAC3D;AAED,qBAAa,aAAa;IAItB,OAAO,CAAC,QAAQ,CAAC,MAAM;IAHzB,OAAO,CAAC,OAAO,CAAoC;gBAGhC,MAAM,EAAE,OAAO;IAGlC,OAAO,CAAC,WAAW,CAAa;IAEzB,IAAI,CAAC,SAAS,EAAE,MAAM,EAAE,IAAI,EAAE,MAAM,OAAO,CAAC,IAAI,CAAC,GAAG,IAAI;CAahE"}
@@ -0,0 +1,29 @@
1
+ import { errInfo } from './err-info';
2
+ export var LogLevel;
3
+ (function (LogLevel) {
4
+ LogLevel[LogLevel["error"] = 0] = "error";
5
+ LogLevel[LogLevel["warning"] = 1] = "warning";
6
+ LogLevel[LogLevel["info"] = 2] = "info";
7
+ LogLevel[LogLevel["debug"] = 3] = "debug";
8
+ })(LogLevel || (LogLevel = {}));
9
+ export class PromiseSyncer {
10
+ constructor(logger) {
11
+ this.logger = logger;
12
+ this.promise = Promise.resolve();
13
+ this.syncCounter = 0;
14
+ }
15
+ sync(logPrefix, func) {
16
+ const syncId = ++this.syncCounter;
17
+ this.logger.debug(`${logPrefix}, SYNC syncId = ${syncId}, IN `);
18
+ this.promise = this.promise.then(async () => {
19
+ this.logger.debug(`${logPrefix}, SYNC syncId = ${syncId}, START `);
20
+ await func();
21
+ this.logger.debug(`${logPrefix}, SYNC syncId = ${syncId}, END `);
22
+ }).catch((err) => {
23
+ const [errMsg, errStack] = errInfo(err);
24
+ this.logger.error(`${logPrefix}, SYNC syncId = ${syncId}, ERROR:\n${errMsg}`, undefined, errStack);
25
+ });
26
+ // this.logger.debug(`${logPrefix}, SYNC syncId = ${syncId}, OUT`);
27
+ }
28
+ }
29
+ //# sourceMappingURL=syncer.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"syncer.js","sourceRoot":"","sources":["syncer.ts"],"names":[],"mappings":"AAMA,OAAO,EAAC,OAAO,EAAC,MAAM,YAAY,CAAC;AAEnC,MAAM,CAAN,IAAY,QAAuD;AAAnE,WAAY,QAAQ;IAAG,yCAAS,CAAA;IAAE,6CAAW,CAAA;IAAE,uCAAQ,CAAA;IAAE,yCAAS,CAAA;AAAA,CAAC,EAAvD,QAAQ,KAAR,QAAQ,QAA+C;AASnE,MAAM,OAAO,aAAa;IAGxB,YACmB,MAAe;QAAf,WAAM,GAAN,MAAM,CAAS;QAH1B,YAAO,GAAkB,OAAO,CAAC,OAAO,EAAE,CAAC;QAM3C,gBAAW,GAAW,CAAC,CAAC;IAF7B,CAAC;IAIG,IAAI,CAAC,SAAiB,EAAE,IAAyB;QACtD,MAAM,MAAM,GAAW,EAAE,IAAI,CAAC,WAAW,CAAC;QAC1C,IAAI,CAAC,MAAM,CAAC,KAAK,CAAC,GAAG,SAAS,mBAAmB,MAAM,OAAO,CAAC,CAAC;QAChE,IAAI,CAAC,OAAO,GAAG,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE;YAC1C,IAAI,CAAC,MAAM,CAAC,KAAK,CAAC,GAAG,SAAS,mBAAmB,MAAM,UAAU,CAAC,CAAC;YACnE,MAAM,IAAI,EAAE,CAAC;YACb,IAAI,CAAC,MAAM,CAAC,KAAK,CAAC,GAAG,SAAS,mBAAmB,MAAM,QAAQ,CAAC,CAAC;QACnE,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,GAAQ,EAAE,EAAE;YACpB,MAAM,CAAC,MAAM,EAAE,QAAQ,CAAC,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC;YACxC,IAAI,CAAC,MAAM,CAAC,KAAK,CAAC,GAAG,SAAS,mBAAmB,MAAM,aAAa,MAAM,EAAE,EAAE,SAAS,EAAE,QAAQ,CAAC,CAAC;QACrG,CAAC,CAAC,CAAC;QACH,mEAAmE;IACrE,CAAC;CACF"}
@@ -133,6 +133,7 @@ export declare class UnitsHandler {
133
133
  * @param endIdx End position index of the region (0-based, inclusive)
134
134
  */
135
135
  getRegion(startIdx: number | null, endIdx: number | null, name: string): DG.Column<string>;
136
+ private _joiner?;
136
137
  getJoiner(): JoinerFunc;
137
138
  getConverter(tgtUnits: NOTATION, tgtSeparator?: string | undefined): ConvertFunc;
138
139
  protected constructor(col: DG.Column<string>);
@@ -1 +1 @@
1
- {"version":3,"file":"units-handler.d.ts","sourceRoot":"","sources":["units-handler.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAA4B,QAAQ,EAAwC,MAAM,iBAAiB,CAAC;AAC3G,OAAO,EAAC,YAAY,EAAE,WAAW,EAAE,YAAY,EAAC,MAAM,uBAAuB,CAAC;AAK9E,OAAO,EACgB,wBAAwB,EAC9C,MAAM,6DAA6D,CAAC;AACrE,OAAO,EAAC,sBAAsB,EAAC,MAAM,mEAAmE,CAAC;AAIzG,eAAO,MAAM,KAAK;IAChB,wDAAwD;;CAEvD,CAAC;AAEJ,eAAO,MAAM,UAAU,EAAE;IACvB,CAAC,KAAK,EAAE,MAAM,GAAG,MAAM,CAAA;CAKxB,CAAC;AAEF,MAAM,MAAM,WAAW,GAAG,CAAC,GAAG,EAAE,MAAM,KAAK,MAAM,CAAC;AAClD,MAAM,MAAM,UAAU,GAAG,CAAC,GAAG,EAAE,YAAY,KAAK,MAAM,CAAC;AAEvD;;GAEG;AACH,qBAAa,YAAY;IACvB,SAAS,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,MAAM,CAAC;IACtC,SAAS,CAAC,QAAQ,CAAC,MAAM,EAAE,MAAM,CAAC;IAClC,SAAS,CAAC,QAAQ,CAAC,SAAS,EAAE,QAAQ,CAAC;IACvC,SAAS,CAAC,QAAQ,CAAC,iBAAiB,EAAE,MAAM,CAAC;IAE7C,OAAO,CAAC,SAAS,CAA6B;WAEhC,qBAAqB,CAAC,EAAE,EAAE,YAAY;WAQtC,yBAAyB,CAAC,EAAE,EAAE,YAAY,EAAE,SAAS,CAAC,EAAE,MAAM;WAW9D,oBAAoB,CAAC,EAAE,EAAE,YAAY;IAQnD,+BAA+B;WACjB,OAAO,CAAC,EAAE,EAAE,YAAY,GAAG,IAAI;IA8B7C,SAAS,KAAK,MAAM,IAAI,EAAE,CAAC,MAAM,CAAyB;IAE1D,IAAW,KAAK,IAAI,MAAM,CAAwB;IAElD,IAAW,QAAQ,IAAI,QAAQ,CAA2B;IAE1D,IAAW,gBAAgB,IAAI,MAAM,CAAmC;IAExE,IAAW,SAAS,IAAI,MAAM,GAAG,SAAS,CAKzC;IAED,IAAW,OAAO,IAAI,MAAM,CAQ3B;IAED,iCAAiC;IACjC,IAAW,QAAQ,IAAI,MAAM,CAQ5B;IAED,SAAS,KAAK,cAAc,IAAI,MAAM,GAAG,SAAS,CAEjD;IAEM,eAAe,IAAI,MAAM;IA4BzB,sBAAsB,IAAI,OAAO;IASxC,OAAO,CAAC,SAAS,CAA+B;IAChD,MAAM;IACN,IAAW,QAAQ,IAAI,YAAY,EAAE,CAapC;IAED,OAAO,CAAC,MAAM,CAA4B;IAE1C,IAAW,KAAK,IAAI,WAAW,CAqB9B;IAED,OAAO,CAAC,UAAU,CAAuB;IACzC,IAAW,SAAS,IAAI,MAAM,CAM7B;IAED,OAAO,CAAC,QAAQ,CAAyB;IACzC,IAAW,OAAO,IAAI,MAAM,EAAE,CAO7B;IAEM,OAAO,IAAI,OAAO;IAElB,WAAW,IAAI,OAAO;IAEtB,MAAM,IAAI,OAAO;IAEjB,KAAK,IAAI,OAAO;IAEhB,KAAK,IAAI,OAAO;IAEhB,SAAS,IAAI,OAAO;IAEpB,KAAK,IAAI,OAAO;IAEhB,gBAAgB,IAAI,OAAO;IAE3B,KAAK,CAAC,CAAC,EAAE,MAAM,GAAG,OAAO;IAKhC,4DAA4D;IAC5D;;OAEG;IACH,SAAS,CAAC,WAAW,IAAI,QAAQ;IAYjC;;;;;OAKG;IACI,eAAe,IAAI,MAAM,EAAE;IAWlC;;;;;;OAMG;IACH,SAAS,CAAC,YAAY,CAAC,WAAW,EAAE,QAAQ,EAAE,YAAY,CAAC,EAAE,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAsCvF;;;;;;OAMG;WACW,YAAY,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,GAAG,EAAE,CAAC,MAAM;IAM7D;;;;;OAKG;WACW,kBAAkB,CAAC,KAAK,EAAE,MAAM,GAAG,OAAO;IASxD;;;;;;;;OAQG;WACW,sBAAsB,CAClC,GAAG,EAAE,MAAM,EACX,IAAI,EAAE,MAAM,EACZ,KAAK,EAAE,MAAM,GACZ,EAAE,CAAC,MAAM;IAYZ,mDAAmD;IAC5C,WAAW,CAAC,KAAK,CAAC,EAAE,MAAM,GAAG,YAAY;IAiBzC,uBAAuB,IAAI,wBAAwB;IAoBnD,mBAAmB,IAAI,sBAAsB;IAKvC,sBAAsB,IAAI,OAAO,CAAC,OAAO,CAAC;IAgCvD,SAAS,KAAK,QAAQ,IAAI,YAAY,CAIrC;IAEM,OAAO,CAAC,cAAc,EAAE,QAAQ,GAAG,OAAO;IAE1C,WAAW,CAAC,cAAc,EAAE,QAAQ,GAAG,OAAO;IAE9C,MAAM,CAAC,cAAc,EAAE,QAAQ,GAAG,OAAO;IAEhD;;;;;;;;;OASG;IACI,2BAA2B,CAChC,WAAW,EAAE,MAAM,EAAE,WAAW,EAAE,MAAM,EAAE,YAAY,CAAC,EAAE,MAAM,EAAE,YAAY,CAAC,EAAE,MAAM,GACrF,MAAM;IA8BT;;;;;OAKG;IACI,OAAO,CAAC,WAAW,EAAE,QAAQ,EAAE,YAAY,CAAC,EAAE,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAS/E;;;;OAIG;IACI,SAAS,CAAC,QAAQ,EAAE,MAAM,GAAG,IAAI,EAAE,MAAM,EAAE,MAAM,GAAG,IAAI,EAAE,IAAI,EAAE,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAyC1F,SAAS,IAAI,UAAU;IAavB,YAAY,CAAC,QAAQ,EAAE,QAAQ,EAAE,YAAY,GAAE,MAAM,GAAG,SAAqB,GAAG,WAAW;IAelG,SAAS,aAAa,GAAG,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAiD5C,0GAA0G;WAC5F,WAAW,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,GAAG,YAAY;CAKhE"}
1
+ {"version":3,"file":"units-handler.d.ts","sourceRoot":"","sources":["units-handler.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAA4B,QAAQ,EAAwC,MAAM,iBAAiB,CAAC;AAC3G,OAAO,EAAC,YAAY,EAAE,WAAW,EAAE,YAAY,EAAC,MAAM,uBAAuB,CAAC;AAK9E,OAAO,EACgB,wBAAwB,EAC9C,MAAM,6DAA6D,CAAC;AACrE,OAAO,EAAC,sBAAsB,EAAC,MAAM,mEAAmE,CAAC;AAIzG,eAAO,MAAM,KAAK;IAChB,wDAAwD;;CAEvD,CAAC;AAEJ,eAAO,MAAM,UAAU,EAAE;IACvB,CAAC,KAAK,EAAE,MAAM,GAAG,MAAM,CAAA;CAKxB,CAAC;AAEF,MAAM,MAAM,WAAW,GAAG,CAAC,GAAG,EAAE,MAAM,KAAK,MAAM,CAAC;AAClD,MAAM,MAAM,UAAU,GAAG,CAAC,GAAG,EAAE,YAAY,KAAK,MAAM,CAAC;AAEvD;;GAEG;AACH,qBAAa,YAAY;IACvB,SAAS,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,MAAM,CAAC;IACtC,SAAS,CAAC,QAAQ,CAAC,MAAM,EAAE,MAAM,CAAC;IAClC,SAAS,CAAC,QAAQ,CAAC,SAAS,EAAE,QAAQ,CAAC;IACvC,SAAS,CAAC,QAAQ,CAAC,iBAAiB,EAAE,MAAM,CAAC;IAE7C,OAAO,CAAC,SAAS,CAA6B;WAEhC,qBAAqB,CAAC,EAAE,EAAE,YAAY;WAQtC,yBAAyB,CAAC,EAAE,EAAE,YAAY,EAAE,SAAS,CAAC,EAAE,MAAM;WAW9D,oBAAoB,CAAC,EAAE,EAAE,YAAY;IAQnD,+BAA+B;WACjB,OAAO,CAAC,EAAE,EAAE,YAAY,GAAG,IAAI;IA8B7C,SAAS,KAAK,MAAM,IAAI,EAAE,CAAC,MAAM,CAAyB;IAE1D,IAAW,KAAK,IAAI,MAAM,CAAwB;IAElD,IAAW,QAAQ,IAAI,QAAQ,CAA2B;IAE1D,IAAW,gBAAgB,IAAI,MAAM,CAAmC;IAExE,IAAW,SAAS,IAAI,MAAM,GAAG,SAAS,CAKzC;IAED,IAAW,OAAO,IAAI,MAAM,CAQ3B;IAED,iCAAiC;IACjC,IAAW,QAAQ,IAAI,MAAM,CAQ5B;IAED,SAAS,KAAK,cAAc,IAAI,MAAM,GAAG,SAAS,CAEjD;IAEM,eAAe,IAAI,MAAM;IA4BzB,sBAAsB,IAAI,OAAO;IASxC,OAAO,CAAC,SAAS,CAA+B;IAChD,MAAM;IACN,IAAW,QAAQ,IAAI,YAAY,EAAE,CAapC;IAED,OAAO,CAAC,MAAM,CAA4B;IAE1C,IAAW,KAAK,IAAI,WAAW,CAqB9B;IAED,OAAO,CAAC,UAAU,CAAuB;IACzC,IAAW,SAAS,IAAI,MAAM,CAM7B;IAED,OAAO,CAAC,QAAQ,CAAyB;IACzC,IAAW,OAAO,IAAI,MAAM,EAAE,CAO7B;IAEM,OAAO,IAAI,OAAO;IAElB,WAAW,IAAI,OAAO;IAEtB,MAAM,IAAI,OAAO;IAEjB,KAAK,IAAI,OAAO;IAEhB,KAAK,IAAI,OAAO;IAEhB,SAAS,IAAI,OAAO;IAEpB,KAAK,IAAI,OAAO;IAEhB,gBAAgB,IAAI,OAAO;IAE3B,KAAK,CAAC,CAAC,EAAE,MAAM,GAAG,OAAO;IAKhC,4DAA4D;IAC5D;;OAEG;IACH,SAAS,CAAC,WAAW,IAAI,QAAQ;IAYjC;;;;;OAKG;IACI,eAAe,IAAI,MAAM,EAAE;IAWlC;;;;;;OAMG;IACH,SAAS,CAAC,YAAY,CAAC,WAAW,EAAE,QAAQ,EAAE,YAAY,CAAC,EAAE,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAsCvF;;;;;;OAMG;WACW,YAAY,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,GAAG,EAAE,CAAC,MAAM;IAM7D;;;;;OAKG;WACW,kBAAkB,CAAC,KAAK,EAAE,MAAM,GAAG,OAAO;IASxD;;;;;;;;OAQG;WACW,sBAAsB,CAClC,GAAG,EAAE,MAAM,EACX,IAAI,EAAE,MAAM,EACZ,KAAK,EAAE,MAAM,GACZ,EAAE,CAAC,MAAM;IAYZ,mDAAmD;IAC5C,WAAW,CAAC,KAAK,CAAC,EAAE,MAAM,GAAG,YAAY;IAiBzC,uBAAuB,IAAI,wBAAwB;IAoBnD,mBAAmB,IAAI,sBAAsB;IAKvC,sBAAsB,IAAI,OAAO,CAAC,OAAO,CAAC;IAgCvD,SAAS,KAAK,QAAQ,IAAI,YAAY,CAIrC;IAEM,OAAO,CAAC,cAAc,EAAE,QAAQ,GAAG,OAAO;IAE1C,WAAW,CAAC,cAAc,EAAE,QAAQ,GAAG,OAAO;IAE9C,MAAM,CAAC,cAAc,EAAE,QAAQ,GAAG,OAAO;IAEhD;;;;;;;;;OASG;IACI,2BAA2B,CAChC,WAAW,EAAE,MAAM,EAAE,WAAW,EAAE,MAAM,EAAE,YAAY,CAAC,EAAE,MAAM,EAAE,YAAY,CAAC,EAAE,MAAM,GACrF,MAAM;IA8BT;;;;;OAKG;IACI,OAAO,CAAC,WAAW,EAAE,QAAQ,EAAE,YAAY,CAAC,EAAE,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAS/E;;;;OAIG;IACI,SAAS,CAAC,QAAQ,EAAE,MAAM,GAAG,IAAI,EAAE,MAAM,EAAE,MAAM,GAAG,IAAI,EAAE,IAAI,EAAE,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAyCjG,OAAO,CAAC,OAAO,CAAC,CAAyB;IAElC,SAAS,IAAI,UAAU;IAgBvB,YAAY,CAAC,QAAQ,EAAE,QAAQ,EAAE,YAAY,GAAE,MAAM,GAAG,SAAqB,GAAG,WAAW;IAelG,SAAS,aAAa,GAAG,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAiD5C,0GAA0G;WAC5F,WAAW,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,GAAG,YAAY;CAKhE"}
@@ -477,17 +477,20 @@ export class UnitsHandler {
477
477
  return regCol;
478
478
  }
479
479
  getJoiner() {
480
- const srcUh = this;
481
- if (this.notation === NOTATION.FASTA)
482
- return function (srcS) { return joinToFasta(srcUh, srcS); };
483
- else if (this.notation === NOTATION.SEPARATOR)
484
- return function (srcS) { return joinToSeparator(srcUh, srcS, srcUh.separator); };
485
- else if (this.notation === NOTATION.HELM) {
486
- const isDnaOrRna = srcUh.alphabet === "DNA" /* ALPHABET.DNA */ || srcUh.alphabet === "RNA" /* ALPHABET.RNA */;
487
- return function (srcS) { return joinToHelm(srcUh, srcS, isDnaOrRna); };
480
+ if (this._joiner === undefined) {
481
+ const srcUh = this;
482
+ if (this.notation === NOTATION.FASTA)
483
+ this._joiner = function (srcS) { return joinToFasta(srcUh, srcS); };
484
+ else if (this.notation === NOTATION.SEPARATOR)
485
+ this._joiner = function (srcS) { return joinToSeparator(srcUh, srcS, srcUh.separator); };
486
+ else if (this.notation === NOTATION.HELM) {
487
+ const isDnaOrRna = srcUh.alphabet === "DNA" /* ALPHABET.DNA */ || srcUh.alphabet === "RNA" /* ALPHABET.RNA */;
488
+ this._joiner = function (srcS) { return joinToHelm(srcUh, srcS, isDnaOrRna); };
489
+ }
490
+ else
491
+ throw new Error();
488
492
  }
489
- else
490
- throw new Error();
493
+ return this._joiner;
491
494
  }
492
495
  getConverter(tgtUnits, tgtSeparator = undefined) {
493
496
  if (tgtUnits === NOTATION.SEPARATOR && !tgtSeparator)
@@ -508,6 +511,7 @@ export class UnitsHandler {
508
511
  this._stats = null;
509
512
  this._maxLength = null;
510
513
  this._posList = null;
514
+ this._joiner = undefined;
511
515
  if (col.type !== DG.TYPE.STRING)
512
516
  throw new Error(`Unexpected column type '${col.type}', must be '${DG.TYPE.STRING}'.`);
513
517
  this._column = col;
@@ -1 +1 @@
1
- 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@@ -1,4 +1,5 @@
1
1
  import * as DG from 'datagrok-api/dg';
2
+ import { BiostructureDataJson } from '../pdb/types';
2
3
  import { IViewer } from './viewer';
3
4
  import { PdbResDataFrameType } from '../pdb/pdb-helper';
4
5
  export declare enum RepresentationType {
@@ -24,15 +25,8 @@ export declare enum PluginLayoutControlsDisplayType {
24
25
  LANDSCAPE = "landscape",
25
26
  REACTIVE = "reactive"
26
27
  }
27
- export type MolstarDataType = {
28
- ext: string;
29
- data: string | Uint8Array;
30
- options?: {
31
- dataLabel?: string;
32
- };
33
- };
34
28
  export declare const BiostructurePropsDefault: {
35
- dataJson: string;
29
+ dataJson: BiostructureDataJson;
36
30
  pdb: string | null;
37
31
  pdbTag: string | null;
38
32
  ligandColumnName: string | null;
@@ -1 +1 @@
1
- {"version":3,"file":"molstar-viewer.d.ts","sourceRoot":"","sources":["molstar-viewer.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAAC,OAAO,EAAC,MAAM,UAAU,CAAC;AACjC,OAAO,EAAC,mBAAmB,EAAC,MAAM,mBAAmB,CAAC;AAGtD,oBAAY,kBAAkB;IAC5B,OAAO,YAAY;IACnB,QAAQ,aAAa;IACrB,YAAY,eAAe;IAC3B,QAAQ,aAAa;IACrB,SAAS,cAAc;IACvB,OAAO,YAAY;CACpB;AAED,oBAAY,sBAAsB;IAChC,IAAI,SAAS;IACb,SAAS,cAAc;IACvB,MAAM,WAAW;CAClB;AAED,oBAAY,4BAA4B;IACtC,IAAI,SAAS;IACb,MAAM,WAAW;CAClB;AAED,oBAAY,+BAA+B;IACzC,OAAO,YAAY;IACnB,QAAQ,aAAa;IACrB,SAAS,cAAc;IACvB,QAAQ,aAAa;CACtB;AAED,MAAM,MAAM,eAAe,GAAG;IAC5B,GAAG,EAAE,MAAM,CAAC;IAAC,IAAI,EAAE,MAAM,GAAG,UAAU,CAAC;IAAC,OAAO,CAAC,EAAE;QAAE,SAAS,CAAC,EAAE,MAAM,CAAC;KAAE,CAAC;CAC3E,CAAC;AAEF,eAAO,MAAM,wBAAwB;cAEzB,MAAM;SACX,MAAM,GAAG,IAAI;YACV,MAAM,GAAG,IAAI;sBACH,MAAM,GAAG,IAAI;iBAClB,MAAM;kBACL,MAAM;oBAGJ,kBAAkB;sBAGhB,OAAO;wBACL,OAAO;2BACJ,sBAAsB;0BACvB,4BAA4B;4BAC1B,4BAA4B;6BAC3B,4BAA4B;2BAC9B,+BAA+B;wBAElC,OAAO;yBACN,OAAO;iCACC,OAAO;+BAGT,OAAO;kCAMJ,OAAO;mCAEN,OAAO;IAGtC;;;OAGG;wBACiB,OAAO;2BAEJ,OAAO;wBACV,OAAO;mBACZ,OAAO;yBACD,OAAO;uBAET,OAAO;wBACN,OAAO;wBACP,OAAO;0BACL,OAAO;+BAEF,OAAO;2BACX,MAAM;qBACZ,MAAM;sBACL,OAAO;uBAEN,MAAM;wBACL,OAAO;CAC1B,CAAC;AAEJ,MAAM,MAAM,iBAAiB,GAAG,OAAO,wBAAwB,CAAC;AAEhE,MAAM,WAAW,mBAAoB,SAAQ,OAAO;IAClD,UAAU,CAAC,OAAO,EAAE,OAAO,CAAC,iBAAiB,CAAC,GAAG,IAAI,CAAC;CACvD;AAGD,MAAM,WAAW,cAAe,SAAQ,OAAO;IAC7C,OAAO,CAAC,EAAE,EAAE,mBAAmB,GAAG,EAAE,CAAC,SAAS,GAAG,IAAI,CAAC;CACvD;AAED,OAAO,QAAQ,iBAAiB,CAAC;IAC/B,UAAU,mBAAmB;QAE3B,QAAQ,CAAC,UAAU,EAAE,cAAc,EAAE,OAAO,EAAE,OAAO,CAAC,iBAAiB,CAAC,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,iBAAiB,CAAC,GAAG,mBAAmB,CAAC,CAAC;KACxI;CACF"}
1
+ {"version":3,"file":"molstar-viewer.d.ts","sourceRoot":"","sources":["molstar-viewer.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAAC,oBAAoB,EAAC,MAAM,cAAc,CAAC;AAClD,OAAO,EAAC,OAAO,EAAC,MAAM,UAAU,CAAC;AACjC,OAAO,EAAC,mBAAmB,EAAC,MAAM,mBAAmB,CAAC;AAGtD,oBAAY,kBAAkB;IAC5B,OAAO,YAAY;IACnB,QAAQ,aAAa;IACrB,YAAY,eAAe;IAC3B,QAAQ,aAAa;IACrB,SAAS,cAAc;IACvB,OAAO,YAAY;CACpB;AAED,oBAAY,sBAAsB;IAChC,IAAI,SAAS;IACb,SAAS,cAAc;IACvB,MAAM,WAAW;CAClB;AAED,oBAAY,4BAA4B;IACtC,IAAI,SAAS;IACb,MAAM,WAAW;CAClB;AAED,oBAAY,+BAA+B;IACzC,OAAO,YAAY;IACnB,QAAQ,aAAa;IACrB,SAAS,cAAc;IACvB,QAAQ,aAAa;CACtB;AAED,eAAO,MAAM,wBAAwB;cAEzB,oBAAoB;SACzB,MAAM,GAAG,IAAI;YACV,MAAM,GAAG,IAAI;sBACH,MAAM,GAAG,IAAI;iBAClB,MAAM;kBACL,MAAM;oBAGJ,kBAAkB;sBAGhB,OAAO;wBACL,OAAO;2BACJ,sBAAsB;0BACvB,4BAA4B;4BAC1B,4BAA4B;6BAC3B,4BAA4B;2BAC9B,+BAA+B;wBAElC,OAAO;yBACN,OAAO;iCACC,OAAO;+BAGT,OAAO;kCAMJ,OAAO;mCAEN,OAAO;IAGtC;;;OAGG;wBACiB,OAAO;2BAEJ,OAAO;wBACV,OAAO;mBACZ,OAAO;yBACD,OAAO;uBAET,OAAO;wBACN,OAAO;wBACP,OAAO;0BACL,OAAO;+BAEF,OAAO;2BACX,MAAM;qBACZ,MAAM;sBACL,OAAO;uBAEN,MAAM;wBACL,OAAO;CAC1B,CAAC;AAEJ,MAAM,MAAM,iBAAiB,GAAG,OAAO,wBAAwB,CAAC;AAEhE,MAAM,WAAW,mBAAoB,SAAQ,OAAO;IAClD,UAAU,CAAC,OAAO,EAAE,OAAO,CAAC,iBAAiB,CAAC,GAAG,IAAI,CAAC;CACvD;AAGD,MAAM,WAAW,cAAe,SAAQ,OAAO;IAC7C,OAAO,CAAC,EAAE,EAAE,mBAAmB,GAAG,EAAE,CAAC,SAAS,GAAG,IAAI,CAAC;CACvD;AAED,OAAO,QAAQ,iBAAiB,CAAC;IAC/B,UAAU,mBAAmB;QAE3B,QAAQ,CAAC,UAAU,EAAE,cAAc,EAAE,OAAO,EAAE,OAAO,CAAC,iBAAiB,CAAC,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,iBAAiB,CAAC,GAAG,mBAAmB,CAAC,CAAC;KACxI;CACF"}
@@ -1,3 +1,4 @@
1
+ import { BiostructureDataJson } from '../pdb/types';
1
2
  import { TAGS as pdbTAGS } from '../pdb/index';
2
3
  export var RepresentationType;
3
4
  (function (RepresentationType) {
@@ -29,7 +30,7 @@ export var PluginLayoutControlsDisplayType;
29
30
  export const BiostructurePropsDefault = new class {
30
31
  constructor() {
31
32
  // -- Data --
32
- this.dataJson = 'null';
33
+ this.dataJson = BiostructureDataJson.null;
33
34
  this.pdb = null;
34
35
  this.pdbTag = pdbTAGS.PDB;
35
36
  this.ligandColumnName = null;
@@ -1 +1 @@
1
- {"version":3,"file":"molstar-viewer.js","sourceRoot":"","sources":["molstar-viewer.ts"],"names":[],"mappings":"AAMA,OAAO,EAAC,IAAI,IAAI,OAAO,EAAC,MAAM,cAAc,CAAC;AAE7C,MAAM,CAAN,IAAY,kBAOX;AAPD,WAAY,kBAAkB;IAC5B,yCAAmB,CAAA;IACnB,2CAAqB,CAAA;IACrB,iDAA2B,CAAA;IAC3B,2CAAqB,CAAA;IACrB,6CAAuB,CAAA;IACvB,yCAAmB,CAAA;AACrB,CAAC,EAPW,kBAAkB,KAAlB,kBAAkB,QAO7B;AAED,MAAM,CAAN,IAAY,sBAIX;AAJD,WAAY,sBAAsB;IAChC,uCAAa,CAAA;IACb,iDAAuB,CAAA;IACvB,2CAAiB,CAAA;AACnB,CAAC,EAJW,sBAAsB,KAAtB,sBAAsB,QAIjC;AAED,MAAM,CAAN,IAAY,4BAGX;AAHD,WAAY,4BAA4B;IACtC,6CAAa,CAAA;IACb,iDAAiB,CAAA;AACnB,CAAC,EAHW,4BAA4B,KAA5B,4BAA4B,QAGvC;AAED,MAAM,CAAN,IAAY,+BAKX;AALD,WAAY,+BAA+B;IACzC,sDAAmB,CAAA;IACnB,wDAAqB,CAAA;IACrB,0DAAuB,CAAA;IACvB,wDAAqB,CAAA;AACvB,CAAC,EALW,+BAA+B,KAA/B,+BAA+B,QAK1C;AAMD,MAAM,CAAC,MAAM,wBAAwB,GAAG,IAAI;IAAA;QAC1C,aAAa;QACb,aAAQ,GAAW,MAAM,CAAC;QAC1B,QAAG,GAAkB,IAAI,CAAC;QAC1B,WAAM,GAAkB,OAAO,CAAC,GAAG,CAAC;QACpC,qBAAgB,GAAkB,IAAI,CAAC;QACvC,gBAAW,GAAW,MAAM,CAAC;QAC7B,iBAAY,GAAW,MAAM,CAAC;QAE9B,cAAc;QACd,mBAAc,GAAuB,kBAAkB,CAAC,OAAO,CAAC;QAEhE,eAAe;QACf,qBAAgB,GAAY,KAAK,CAAC;QAClC,uBAAkB,GAAY,KAAK,CAAC;QACpC,0BAAqB,GAA2B,sBAAsB,CAAC,IAAI,CAAC;QAC5E,yBAAoB,GAAiC,4BAA4B,CAAC,IAAI,CAAC;QACvF,2BAAsB,GAAiC,4BAA4B,CAAC,IAAI,CAAC;QACzF,4BAAuB,GAAiC,4BAA4B,CAAC,IAAI,CAAC;QAC1F,0BAAqB,GAAoC,+BAA+B,CAAC,OAAO,CAAC;QAEjG,uBAAkB,GAAY,KAAK,CAAC;QACpC,wBAAmB,GAAY,KAAK,CAAC;QACrC,gCAA2B,GAAY,IAAI,CAAC;QAC5C,kCAAkC;QAClC,sCAAsC;QACtC,8BAAyB,GAAY,IAAI,CAAC;QAE1C,kCAAkC;QAClC,wCAAwC;QACxC,qCAAqC;QACrC,sCAAsC;QACtC,iCAA4B,GAAY,IAAI,CAAC;QAE7C,kCAA6B,GAAY,KAAK,CAAC;QAE/C,6BAA6B;QAC7B;;;WAGG;QACH,uBAAkB,GAAY,KAAK,CAAC;QAEpC,0BAAqB,GAAY,KAAK,CAAC;QACvC,uBAAkB,GAAY,KAAK,CAAC;QACpC,kBAAa,GAAY,KAAK,CAAC;QAC/B,wBAAmB,GAAY,KAAK,CAAC;QAErC,sBAAiB,GAAY,IAAI,CAAC;QAClC,uBAAkB,GAAY,IAAI,CAAC;QACnC,uBAAkB,GAAY,KAAK,CAAC;QACpC,yBAAoB,GAAY,KAAK,CAAC;QAEtC,8BAAyB,GAAY,IAAI,CAAC;QAC1C,0BAAqB,GAAW,wBAAwB,CAAC;QACzD,oBAAe,GAAW,QAAQ,CAAC,CAAC,QAAQ;QAC5C,qBAAgB,GAAY,KAAK,CAAC;QAElC,sBAAiB,GAAW,EAAE,CAAC;QAC/B,uBAAkB,GAAY,KAAK,CAAC;IACtC,CAAC;CAAA,EAAE,CAAC"}
1
+ {"version":3,"file":"molstar-viewer.js","sourceRoot":"","sources":["molstar-viewer.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,oBAAoB,EAAC,MAAM,cAAc,CAAC;AAGlD,OAAO,EAAC,IAAI,IAAI,OAAO,EAAC,MAAM,cAAc,CAAC;AAE7C,MAAM,CAAN,IAAY,kBAOX;AAPD,WAAY,kBAAkB;IAC5B,yCAAmB,CAAA;IACnB,2CAAqB,CAAA;IACrB,iDAA2B,CAAA;IAC3B,2CAAqB,CAAA;IACrB,6CAAuB,CAAA;IACvB,yCAAmB,CAAA;AACrB,CAAC,EAPW,kBAAkB,KAAlB,kBAAkB,QAO7B;AAED,MAAM,CAAN,IAAY,sBAIX;AAJD,WAAY,sBAAsB;IAChC,uCAAa,CAAA;IACb,iDAAuB,CAAA;IACvB,2CAAiB,CAAA;AACnB,CAAC,EAJW,sBAAsB,KAAtB,sBAAsB,QAIjC;AAED,MAAM,CAAN,IAAY,4BAGX;AAHD,WAAY,4BAA4B;IACtC,6CAAa,CAAA;IACb,iDAAiB,CAAA;AACnB,CAAC,EAHW,4BAA4B,KAA5B,4BAA4B,QAGvC;AAED,MAAM,CAAN,IAAY,+BAKX;AALD,WAAY,+BAA+B;IACzC,sDAAmB,CAAA;IACnB,wDAAqB,CAAA;IACrB,0DAAuB,CAAA;IACvB,wDAAqB,CAAA;AACvB,CAAC,EALW,+BAA+B,KAA/B,+BAA+B,QAK1C;AAED,MAAM,CAAC,MAAM,wBAAwB,GAAG,IAAI;IAAA;QAC1C,aAAa;QACb,aAAQ,GAAyB,oBAAoB,CAAC,IAAI,CAAC;QAC3D,QAAG,GAAkB,IAAI,CAAC;QAC1B,WAAM,GAAkB,OAAO,CAAC,GAAG,CAAC;QACpC,qBAAgB,GAAkB,IAAI,CAAC;QACvC,gBAAW,GAAW,MAAM,CAAC;QAC7B,iBAAY,GAAW,MAAM,CAAC;QAE9B,cAAc;QACd,mBAAc,GAAuB,kBAAkB,CAAC,OAAO,CAAC;QAEhE,eAAe;QACf,qBAAgB,GAAY,KAAK,CAAC;QAClC,uBAAkB,GAAY,KAAK,CAAC;QACpC,0BAAqB,GAA2B,sBAAsB,CAAC,IAAI,CAAC;QAC5E,yBAAoB,GAAiC,4BAA4B,CAAC,IAAI,CAAC;QACvF,2BAAsB,GAAiC,4BAA4B,CAAC,IAAI,CAAC;QACzF,4BAAuB,GAAiC,4BAA4B,CAAC,IAAI,CAAC;QAC1F,0BAAqB,GAAoC,+BAA+B,CAAC,OAAO,CAAC;QAEjG,uBAAkB,GAAY,KAAK,CAAC;QACpC,wBAAmB,GAAY,KAAK,CAAC;QACrC,gCAA2B,GAAY,IAAI,CAAC;QAC5C,kCAAkC;QAClC,sCAAsC;QACtC,8BAAyB,GAAY,IAAI,CAAC;QAE1C,kCAAkC;QAClC,wCAAwC;QACxC,qCAAqC;QACrC,sCAAsC;QACtC,iCAA4B,GAAY,IAAI,CAAC;QAE7C,kCAA6B,GAAY,KAAK,CAAC;QAE/C,6BAA6B;QAC7B;;;WAGG;QACH,uBAAkB,GAAY,KAAK,CAAC;QAEpC,0BAAqB,GAAY,KAAK,CAAC;QACvC,uBAAkB,GAAY,KAAK,CAAC;QACpC,kBAAa,GAAY,KAAK,CAAC;QAC/B,wBAAmB,GAAY,KAAK,CAAC;QAErC,sBAAiB,GAAY,IAAI,CAAC;QAClC,uBAAkB,GAAY,IAAI,CAAC;QACnC,uBAAkB,GAAY,KAAK,CAAC;QACpC,yBAAoB,GAAY,KAAK,CAAC;QAEtC,8BAAyB,GAAY,IAAI,CAAC;QAC1C,0BAAqB,GAAW,wBAAwB,CAAC;QACzD,oBAAe,GAAW,QAAQ,CAAC,CAAC,QAAQ;QAC5C,qBAAgB,GAAY,KAAK,CAAC;QAElC,sBAAiB,GAAW,EAAE,CAAC;QAC/B,uBAAkB,GAAY,KAAK,CAAC;IACtC,CAAC;CAAA,EAAE,CAAC"}
@@ -0,0 +1,30 @@
1
+ import * as DG from 'datagrok-api/dg';
2
+ export type NglGlTask = {
3
+ name: string;
4
+ backColor: number;
5
+ props: {
6
+ width: number;
7
+ height: number;
8
+ } & {
9
+ [propName: string]: any;
10
+ };
11
+ onAfterRender: (canvas: HTMLCanvasElement) => void;
12
+ };
13
+ export declare abstract class NglGlServiceBase {
14
+ abstract get errorCount(): number;
15
+ /** Disposes MolstarViewer to free WebGL context */
16
+ abstract reset(): Promise<void>;
17
+ /** Queues NglGl render task
18
+ * @param key Specify to skip previously queued tasks with the same key
19
+ */
20
+ abstract render(args: NglGlTask, key?: keyof any): void;
21
+ /** Default implementation of rendering tree on grid cell
22
+ * @param gCtx Context to draw on grid
23
+ * @param bd Bound rect to clip drawing on task moment
24
+ * @param gCell Grid cell to draw
25
+ * @param canvas Image of the tree rendered
26
+ */
27
+ abstract renderOnGridCell(gCtx: CanvasRenderingContext2D, bd: DG.Rect, gCell: DG.GridCell, canvas: CanvasImageSource): void;
28
+ }
29
+ export declare function getNglGlService(): Promise<NglGlServiceBase>;
30
+ //# sourceMappingURL=ngl-gl-service.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"ngl-gl-service.d.ts","sourceRoot":"","sources":["ngl-gl-service.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,MAAM,MAAM,SAAS,GAAG;IACtB,IAAI,EAAE,MAAM,CAAC;IACb,SAAS,EAAE,MAAM,CAAC;IAClB,KAAK,EAAE;QAAE,KAAK,EAAE,MAAM,CAAC;QAAC,MAAM,EAAE,MAAM,CAAA;KAAE,GAAG;QAAE,CAAC,QAAQ,EAAE,MAAM,GAAG,GAAG,CAAA;KAAE,CAAC;IACvE,aAAa,EAAE,CAAC,MAAM,EAAE,iBAAiB,KAAK,IAAI,CAAA;CACnD,CAAC;AAEF,8BAAsB,gBAAgB;IACpC,QAAQ,KAAK,UAAU,IAAI,MAAM,CAAC;IAElC,mDAAmD;IACnD,QAAQ,CAAC,KAAK,IAAI,OAAO,CAAC,IAAI,CAAC;IAE/B;;OAEG;IACH,QAAQ,CAAC,MAAM,CAAC,IAAI,EAAE,SAAS,EAAE,GAAG,CAAC,EAAE,MAAM,GAAG,GAAG,IAAI;IAEvD;;;;;OAKG;IACH,QAAQ,CAAC,gBAAgB,CACvB,IAAI,EAAE,wBAAwB,EAAE,EAAE,EAAE,EAAE,CAAC,IAAI,EAAE,KAAK,EAAE,EAAE,CAAC,QAAQ,EAAE,MAAM,EAAE,iBAAiB,GAAG,IAAI;CACpG;AAGD,wBAAsB,eAAe,IAAI,OAAO,CAAC,gBAAgB,CAAC,CAOjE"}
@@ -0,0 +1,11 @@
1
+ import * as DG from 'datagrok-api/dg';
2
+ export class NglGlServiceBase {
3
+ }
4
+ export async function getNglGlService() {
5
+ const funcList = DG.Func.find({ package: 'BiostructureViewer', name: 'getNglGlService' });
6
+ if (funcList.length === 0)
7
+ throw new Error('Package "BiostructureViewer" must be installed for NglGl services.');
8
+ const svc = (await funcList[0].prepare().call()).getOutputParamValue();
9
+ return svc;
10
+ }
11
+ //# sourceMappingURL=ngl-gl-service.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"ngl-gl-service.js","sourceRoot":"","sources":["ngl-gl-service.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAStC,MAAM,OAAgB,gBAAgB;CAmBrC;AAGD,MAAM,CAAC,KAAK,UAAU,eAAe;IACnC,MAAM,QAAQ,GAAG,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,EAAC,OAAO,EAAE,oBAAoB,EAAE,IAAI,EAAE,iBAAiB,EAAC,CAAC,CAAC;IACxF,IAAI,QAAQ,CAAC,MAAM,KAAK,CAAC;QACvB,MAAM,IAAI,KAAK,CAAC,oEAAoE,CAAC,CAAC;IAExF,MAAM,GAAG,GAAqB,CAAC,MAAM,QAAQ,CAAC,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC,IAAI,EAAE,CAAC,CAAC,mBAAmB,EAAsB,CAAC;IAC7G,OAAO,GAAG,CAAC;AACb,CAAC"}
@@ -1,6 +1,7 @@
1
1
  import * as DG from 'datagrok-api/dg';
2
- import { IViewer } from './viewer';
3
2
  import { Observable } from 'rxjs';
3
+ import { IViewer } from './viewer';
4
+ import { BiostructureDataJson } from '../pdb/types';
4
5
  export type NodeStyleType = {
5
6
  [propName: string]: any;
6
7
  };
@@ -16,6 +17,7 @@ export declare enum RepresentationType {
16
17
  Surface = "surface"
17
18
  }
18
19
  export declare const NglPropsDefault: {
20
+ dataJson: BiostructureDataJson;
19
21
  pdb: string | null;
20
22
  pdbTag: string | null;
21
23
  ligandColumnName: string | null;
@@ -34,26 +36,4 @@ declare module 'datagrok-api/dg' {
34
36
  fromType(viewerType: 'NGL', options: Partial<NglProps>): Promise<DG.Viewer<NglProps> & INglViewer>;
35
37
  }
36
38
  }
37
- export type NglGlTask = {
38
- name: string;
39
- backColor: number;
40
- props: {
41
- [propName: string]: any;
42
- };
43
- onAfterRender: (canvas: HTMLCanvasElement) => void;
44
- };
45
- export declare abstract class NglGlServiceBase {
46
- /** Queues NglGl render task
47
- * @param key Specify to skip previously queued tasks with the same key
48
- */
49
- abstract render(args: NglGlTask, key?: keyof any): void;
50
- /** Default implementation of rendering tree on grid cell
51
- * @param gCtx Context to draw on grid
52
- * @param bd Bound rect to clip drawing on task moment
53
- * @param gCell Grid cell to draw
54
- * @param canvas Image of the tree rendered
55
- */
56
- abstract renderOnGridCell(gCtx: CanvasRenderingContext2D, bd: DG.Rect, gCell: DG.GridCell, canvas: CanvasImageSource): void;
57
- }
58
- export declare function getNglGlService(): Promise<NglGlServiceBase>;
59
39
  //# sourceMappingURL=ngl-gl-viewer.d.ts.map
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"ngl-gl-viewer.d.ts","sourceRoot":"","sources":["ngl-gl-viewer.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,OAAO,EAAC,UAAU,EAAC,MAAM,MAAM,CAAC;AAKhC,OAAO,EAAC,OAAO,EAAC,MAAM,UAAU,CAAC;AACjC,OAAO,EAAC,oBAAoB,EAAC,MAAM,cAAc,CAAC;AAGlD,MAAM,MAAM,aAAa,GAAG;IAAE,CAAC,QAAQ,EAAE,MAAM,GAAG,GAAG,CAAA;CAAE,CAAC;AACxD,MAAM,MAAM,UAAU,GAAG;IAAE,CAAC,QAAQ,EAAE,MAAM,GAAG,aAAa,CAAA;CAAE,CAAC;AAE/D,oBAAY,kBAAkB;IAC5B,OAAO,YAAY;IACnB,QAAQ,aAAa;IACrB,YAAY,eAAe;IAC3B,QAAQ,aAAa;IACrB,SAAS,cAAc;IACvB,OAAO,YAAY;CACpB;AAED,eAAO,MAAM,eAAe;cAEhB,oBAAoB;SACzB,MAAM,GAAG,IAAI;YACV,MAAM,GAAG,IAAI;sBACH,MAAM,GAAG,IAAI;oBAGf,kBAAkB;6BAIT,OAAO;0BACV,OAAO;4BACL,OAAO;CAC9B,CAAC;AAGJ,MAAM,MAAM,QAAQ,GAAG,OAAO,eAAe,CAAC;AAE9C,MAAM,WAAW,UAAW,SAAQ,OAAO;IACzC,UAAU,CAAC,OAAO,EAAE,OAAO,CAAC,QAAQ,CAAC,GAAG,IAAI,CAAC;IAE7C,IAAI,gBAAgB,IAAI,UAAU,CAAC,IAAI,CAAC,CAAC;CAC1C;AAED,OAAO,QAAQ,iBAAiB,CAAC;IAC/B,UAAU,mBAAmB;QAC3B,QAAQ,CAAC,UAAU,EAAE,KAAK,EAAE,OAAO,EAAE,OAAO,CAAC,QAAQ,CAAC,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC,GAAG,UAAU,CAAC,CAAC;KACpG;CACF"}
@@ -1,5 +1,5 @@
1
- import * as DG from 'datagrok-api/dg';
2
1
  import { TAGS as pdbTAGS } from '../pdb/index';
2
+ import { BiostructureDataJson } from '../pdb/types';
3
3
  export var RepresentationType;
4
4
  (function (RepresentationType) {
5
5
  RepresentationType["Cartoon"] = "cartoon";
@@ -12,6 +12,7 @@ export var RepresentationType;
12
12
  export const NglPropsDefault = new class {
13
13
  constructor() {
14
14
  // -- Data --
15
+ this.dataJson = BiostructureDataJson.null;
15
16
  this.pdb = null;
16
17
  this.pdbTag = pdbTAGS.PDB;
17
18
  this.ligandColumnName = null;
@@ -23,13 +24,4 @@ export const NglPropsDefault = new class {
23
24
  this.showMouseOverRowLigand = true;
24
25
  }
25
26
  }();
26
- export class NglGlServiceBase {
27
- }
28
- export async function getNglGlService() {
29
- const funcList = DG.Func.find({ package: 'BiostructureViewer', name: 'getNglGlService' });
30
- if (funcList.length === 0)
31
- throw new Error('Package "BiostructureViewer" must be installed for NglGl services.');
32
- const svc = (await funcList[0].prepare().call()).getOutputParamValue();
33
- return svc;
34
- }
35
27
  //# sourceMappingURL=ngl-gl-viewer.js.map
@@ -1 +1 @@
1
- {"version":3,"file":"ngl-gl-viewer.js","sourceRoot":"","sources":["ngl-gl-viewer.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAMtC,OAAO,EAAC,IAAI,IAAI,OAAO,EAAC,MAAM,cAAc,CAAC;AAM7C,MAAM,CAAN,IAAY,kBAOX;AAPD,WAAY,kBAAkB;IAC5B,yCAAmB,CAAA;IACnB,2CAAqB,CAAA;IACrB,iDAA2B,CAAA;IAC3B,2CAAqB,CAAA;IACrB,6CAAuB,CAAA;IACvB,yCAAmB,CAAA;AACrB,CAAC,EAPW,kBAAkB,KAAlB,kBAAkB,QAO7B;AAED,MAAM,CAAC,MAAM,eAAe,GAAG,IAAI;IAAA;QACjC,aAAa;QACb,QAAG,GAAkB,IAAI,CAAC;QAC1B,WAAM,GAAkB,OAAO,CAAC,GAAG,CAAC;QACpC,qBAAgB,GAAkB,IAAI,CAAC;QAEvC,cAAc;QACd,mBAAc,GAAuB,kBAAkB,CAAC,OAAO,CAAC;QAEhE,kBAAkB;QAElB,4BAAuB,GAAY,KAAK,CAAC;QACzC,yBAAoB,GAAY,IAAI,CAAC;QACrC,2BAAsB,GAAY,IAAI,CAAC;IACzC,CAAC;CAAA,EAAE,CAAC;AAyBJ,MAAM,OAAgB,gBAAgB;CAcrC;AAGD,MAAM,CAAC,KAAK,UAAU,eAAe;IACnC,MAAM,QAAQ,GAAG,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,EAAC,OAAO,EAAE,oBAAoB,EAAE,IAAI,EAAE,iBAAiB,EAAC,CAAC,CAAC;IACxF,IAAI,QAAQ,CAAC,MAAM,KAAK,CAAC;QACvB,MAAM,IAAI,KAAK,CAAC,oEAAoE,CAAC,CAAC;IAExF,MAAM,GAAG,GAAqB,CAAC,MAAM,QAAQ,CAAC,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC,IAAI,EAAE,CAAC,CAAC,mBAAmB,EAAsB,CAAC;IAC7G,OAAO,GAAG,CAAC;AACb,CAAC"}
1
+ {"version":3,"file":"ngl-gl-viewer.js","sourceRoot":"","sources":["ngl-gl-viewer.ts"],"names":[],"mappings":"AAQA,OAAO,EAAC,IAAI,IAAI,OAAO,EAAC,MAAM,cAAc,CAAC;AAE7C,OAAO,EAAC,oBAAoB,EAAC,MAAM,cAAc,CAAC;AAMlD,MAAM,CAAN,IAAY,kBAOX;AAPD,WAAY,kBAAkB;IAC5B,yCAAmB,CAAA;IACnB,2CAAqB,CAAA;IACrB,iDAA2B,CAAA;IAC3B,2CAAqB,CAAA;IACrB,6CAAuB,CAAA;IACvB,yCAAmB,CAAA;AACrB,CAAC,EAPW,kBAAkB,KAAlB,kBAAkB,QAO7B;AAED,MAAM,CAAC,MAAM,eAAe,GAAG,IAAI;IAAA;QACjC,aAAa;QACb,aAAQ,GAAyB,oBAAoB,CAAC,IAAI,CAAC;QAC3D,QAAG,GAAkB,IAAI,CAAC;QAC1B,WAAM,GAAkB,OAAO,CAAC,GAAG,CAAC;QACpC,qBAAgB,GAAkB,IAAI,CAAC;QAEvC,cAAc;QACd,mBAAc,GAAuB,kBAAkB,CAAC,OAAO,CAAC;QAEhE,kBAAkB;QAElB,4BAAuB,GAAY,KAAK,CAAC;QACzC,yBAAoB,GAAY,IAAI,CAAC;QACrC,2BAAsB,GAAY,IAAI,CAAC;IACzC,CAAC;CAAA,EAAE,CAAC"}
@@ -1,4 +1,5 @@
1
- export interface IViewer {
1
+ import { IRenderer } from '../types/renderer';
2
+ export interface IViewer extends IRenderer {
2
3
  /** JsViewer.root(): HTMLElement */
3
4
  get root(): HTMLElement;
4
5
  /** Viewer.close(): void */
@@ -1 +1 @@
1
- {"version":3,"file":"viewer.d.ts","sourceRoot":"","sources":["viewer.ts"],"names":[],"mappings":"AAIA,MAAM,WAAW,OAAO;IACtB,mCAAmC;IACnC,IAAI,IAAI,IAAI,WAAW,CAAC;IAExB,2BAA2B;IAC3B,KAAK,IAAI,IAAI,CAAC;IAEd,mCAAmC;IACnC,cAAc,IAAI,GAAG,CAAC;CACvB"}
1
+ {"version":3,"file":"viewer.d.ts","sourceRoot":"","sources":["viewer.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,SAAS,EAAC,MAAM,mBAAmB,CAAC;AAE5C,MAAM,WAAW,OAAQ,SAAQ,SAAS;IACxC,mCAAmC;IACnC,IAAI,IAAI,IAAI,WAAW,CAAC;IAExB,2BAA2B;IAC3B,KAAK,IAAI,IAAI,CAAC;IAEd,mCAAmC;IACnC,cAAc,IAAI,GAAG,CAAC;CACvB"}