@mat3ra/made 2024.3.26-0 → 2024.3.27-1

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Files changed (4) hide show
  1. package/dist/js/basis/basis.d.ts +12 -4
  2. package/dist/js/basis/basis.js +24 -12
  3. package/package.json +1 -1
  4. package/src/js/basis/basis.ts +27 -12
package/dist/js/basis/basis.d.ts CHANGED
@@ -60,6 +60,7 @@ export declare class Basis {
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  static get defaultCell(): [import("@mat3ra/esse/dist/js/types").ArrayOf3NumberElementsSchema, import("@mat3ra/esse/dist/js/types").ArrayOf3NumberElementsSchema, import("@mat3ra/esse/dist/js/types").ArrayOf3NumberElementsSchema];
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  /**
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  * Serialize class instance to JSON.
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+ * @param skipRounding - Whether to skip rounding the resulting lattice values, defaults to `false`.
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  * @example As below:
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  {
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  "elements" : [
@@ -95,12 +96,12 @@ export declare class Basis {
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  [
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  1,
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  0,
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- 6.12323399573677e-17
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+ 0
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  ],
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  [
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- 1.60812264967664e-16,
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+ 0,
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  1,
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- 6.12323399573677e-17
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+ 0
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  ],
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  [
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  0,
@@ -110,7 +111,14 @@ export declare class Basis {
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  ]
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  }
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  */
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- toJSON(): BasisSchema;
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+ toJSON(skipRounding?: boolean): BasisSchema;
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+ /** Return coordinates rounded to default precision */
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+ get coordinatesRounded(): {
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+ id: number;
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+ value: number[];
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+ }[];
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+ /** Return cell with vectors values rounded to default precision */
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+ get cellRounded(): number[][];
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  /**
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  * Create an identical copy of the class instance.
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  * @param extraContext - Extra context to be passed to the new class instance on creation.
package/dist/js/basis/basis.js CHANGED
@@ -45,6 +45,7 @@ class Basis {
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  }
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  /**
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  * Serialize class instance to JSON.
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+ * @param skipRounding - Whether to skip rounding the resulting lattice values, defaults to `false`.
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  * @example As below:
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  {
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  "elements" : [
@@ -80,12 +81,12 @@ class Basis {
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  [
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  1,
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  0,
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- 6.12323399573677e-17
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+ 0
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  ],
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  [
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- 1.60812264967664e-16,
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+ 0,
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  1,
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- 6.12323399573677e-17
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+ 0
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  ],
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  [
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  0,
@@ -95,12 +96,12 @@ class Basis {
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  ]
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  }
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  */
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- toJSON() {
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+ toJSON(skipRounding = false) {
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  const json = {
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  elements: this.elements,
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- coordinates: this.coordinates,
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+ coordinates: skipRounding ? this.coordinates : this.coordinatesRounded,
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  units: this.units,
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- cell: this.cell,
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+ cell: skipRounding ? this.cell : this.cellRounded,
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  };
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  if (!underscore_1.default.isEmpty(this.labels)) {
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  return JSON.parse(JSON.stringify({
@@ -110,6 +111,19 @@ class Basis {
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  }
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  return JSON.parse(JSON.stringify(json));
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  }
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+ /** Return coordinates rounded to default precision */
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+ get coordinatesRounded() {
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+ return this.coordinates.map((coordinate) => {
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+ return {
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+ id: coordinate.id,
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+ value: coordinate.value.map((x) => math_1.default.precise(math_1.default.roundToZero(x))),
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+ };
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+ });
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+ }
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+ /** Return cell with vectors values rounded to default precision */
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+ get cellRounded() {
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+ return this.cell.map((vector) => vector.map((x) => math_1.default.precise(math_1.default.roundToZero(x))));
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+ }
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  /**
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  * Create an identical copy of the class instance.
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  * @param extraContext - Extra context to be passed to the new class instance on creation.
@@ -331,12 +345,10 @@ class Basis {
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  /* Returns array of atomic labels E.g., ["1", "2", "", ""] */
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  get atomicLabelsArray() {
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  var _a;
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- const labelsArray = [];
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- for (let i = 0; i < this.elements.length; i++) {
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- const labelObj = (_a = this.labels) === null || _a === void 0 ? void 0 : _a.find((item) => item.id === i);
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- const atomicLabel = labelObj ? labelObj.value.toString() : "";
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- labelsArray.push(atomicLabel);
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- }
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+ const labelsArray = Array.from({ length: this.elements.length }, (_) => "");
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+ (_a = this.labels) === null || _a === void 0 ? void 0 : _a.map((item) => {
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+ labelsArray[item.id] = item.value.toString();
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+ });
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  return labelsArray;
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  }
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  /* Returns array of elements with labels E.g., ["Fe1", "Fe2", "O", "O"] */
package/package.json CHANGED
@@ -1,6 +1,6 @@
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  {
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  "name": "@mat3ra/made",
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- "version": "2024.3.26-0",
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+ "version": "2024.3.27-1",
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  "description": "MAterials DEsign library",
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  "scripts": {
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  "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",
package/src/js/basis/basis.ts CHANGED
@@ -101,6 +101,7 @@ export class Basis {
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  /**
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  * Serialize class instance to JSON.
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+ * @param skipRounding - Whether to skip rounding the resulting lattice values, defaults to `false`.
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  * @example As below:
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  {
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  "elements" : [
@@ -136,12 +137,12 @@ export class Basis {
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  [
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  1,
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  0,
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- 6.12323399573677e-17
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+ 0
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  ],
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  [
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- 1.60812264967664e-16,
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+ 0,
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  1,
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- 6.12323399573677e-17
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+ 0
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  ],
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  [
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  0,
@@ -151,12 +152,12 @@ export class Basis {
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  ]
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  }
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  */
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- toJSON(): BasisSchema {
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+ toJSON(skipRounding = false): BasisSchema {
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  const json = {
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  elements: this.elements,
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- coordinates: this.coordinates,
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+ coordinates: skipRounding ? this.coordinates : this.coordinatesRounded,
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  units: this.units,
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- cell: this.cell,
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+ cell: skipRounding ? this.cell : this.cellRounded,
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  };
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  if (!_.isEmpty(this.labels)) {
@@ -171,6 +172,21 @@ export class Basis {
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  return JSON.parse(JSON.stringify(json));
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  }
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+ /** Return coordinates rounded to default precision */
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+ get coordinatesRounded() {
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+ return this.coordinates.map((coordinate) => {
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+ return {
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+ id: coordinate.id,
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+ value: coordinate.value.map((x) => math.precise(math.roundToZero(x))),
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+ };
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+ });
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+ }
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+
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+ /** Return cell with vectors values rounded to default precision */
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+ get cellRounded() {
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+ return this.cell.map((vector) => vector.map((x) => math.precise(math.roundToZero(x))));
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+ }
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+
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  /**
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  * Create an identical copy of the class instance.
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  * @param extraContext - Extra context to be passed to the new class instance on creation.
@@ -423,12 +439,11 @@ export class Basis {
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  /* Returns array of atomic labels E.g., ["1", "2", "", ""] */
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  get atomicLabelsArray(): string[] {
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- const labelsArray = [];
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- for (let i = 0; i < this.elements.length; i++) {
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- const labelObj = this.labels?.find((item) => item.id === i);
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- const atomicLabel = labelObj ? labelObj.value.toString() : "";
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- labelsArray.push(atomicLabel);
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- }
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+ const labelsArray = Array.from({ length: this.elements.length }, (_) => "");
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+ this.labels?.map((item: { id: number; value: number }) => {
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+ labelsArray[item.id] = item.value.toString();
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+ });
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+
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  return labelsArray;
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  }
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