@mat3ra/made 2024.3.23-2 → 2024.3.25-0

package/dist/basis/basis.d.ts

@@ -178,7 +178,12 @@ export declare class Basis {
      * Returns a nested array with elements and their corresponding coordinates
      * @example Output: [ ["Si", [0,0,0]], ["Si", [0.5,0.5,0.5]] ]
      */
-    get elementsAndCoordinatesArray(): [string, Coordinate, string][];
+    get elementsAndCoordinatesArray(): [string, Coordinate][];
+    /**
+     * Returns a nested array with elements and their corresponding coordinates with labels
+     * @example Output: [ ["Si", [0,0,0], ['1']], ["Si", [0.5,0.5,0.5]] , ['2']]
+     */
+    get elementsAndCoordinatesAndLabelsArray(): [string, Coordinate, string][];
     /**
      * @summary Concatenates elements and sorts them in alphanumeric order.
      * E.g.,

package/dist/basis/basis.js

@@ -276,6 +276,16 @@ class Basis {
      * @example Output: [ ["Si", [0,0,0]], ["Si", [0.5,0.5,0.5]] ]
      */
     get elementsAndCoordinatesArray() {
+        return this._elements.array.map((element, idx) => {
+            const coordinates = this.getCoordinateByIndex(idx);
+            return [element, coordinates];
+        });
+    }
+    /**
+     * Returns a nested array with elements and their corresponding coordinates with labels
+     * @example Output: [ ["Si", [0,0,0], ['1']], ["Si", [0.5,0.5,0.5]] , ['2']]
+     */
+    get elementsAndCoordinatesAndLabelsArray() {
         return this._elements.array.map((element, idx) => {
             const coordinates = this.getCoordinateByIndex(idx);
             const atomicLabel = this.atomicLabelsArray[idx];
@@ -297,7 +307,7 @@ class Basis {
         // make a copy to prevent modifying class values
         const clsInstance = new Basis(this.toJSON());
         clsInstance.toStandardRepresentation();
-        const standardRep = clsInstance.elementsAndCoordinatesArray.map((entry) => {
+        const standardRep = clsInstance.elementsAndCoordinatesAndLabelsArray.map((entry) => {
             const element = entry[0];
             const coordinate = entry[1];
             const atomicLabel = entry[2];
@@ -342,7 +352,7 @@ class Basis {
      * E.g., ``` ['Si 0 0 0', 'Li 0.5 0.5 0.5']```
      */
     get atomicPositions() {
-        return this.elementsAndCoordinatesArray.map((entry, idx) => {
+        return this.elementsAndCoordinatesAndLabelsArray.map((entry, idx) => {
             const element = entry[0];
             const coordinate = entry[1];
             const atomicLabel = this.atomicLabelsArray[idx];

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2024.3.23-2",
+    "version": "2024.3.25-0",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",

package/src/js/basis/basis.ts

@@ -362,7 +362,18 @@ export class Basis {
      * Returns a nested array with elements and their corresponding coordinates
      * @example Output: [ ["Si", [0,0,0]], ["Si", [0.5,0.5,0.5]] ]
      */
-    get elementsAndCoordinatesArray(): [string, Coordinate, string][] {
+    get elementsAndCoordinatesArray(): [string, Coordinate][] {
+        return this._elements.array.map((element, idx) => {
+            const coordinates = this.getCoordinateByIndex(idx);
+            return [element, coordinates];
+        });
+    }
+
+    /**
+     * Returns a nested array with elements and their corresponding coordinates with labels
+     * @example Output: [ ["Si", [0,0,0], ['1']], ["Si", [0.5,0.5,0.5]] , ['2']]
+     */
+    get elementsAndCoordinatesAndLabelsArray(): [string, Coordinate, string][] {
         return this._elements.array.map((element, idx) => {
             const coordinates = this.getCoordinateByIndex(idx);
             const atomicLabel = this.atomicLabelsArray[idx];
@@ -385,7 +396,7 @@ export class Basis {
         // make a copy to prevent modifying class values
         const clsInstance = new Basis(this.toJSON());
         clsInstance.toStandardRepresentation();
-        const standardRep = clsInstance.elementsAndCoordinatesArray.map((entry) => {
+        const standardRep = clsInstance.elementsAndCoordinatesAndLabelsArray.map((entry) => {
             const element = entry[0];
             const coordinate = entry[1];
             const atomicLabel = entry[2];
@@ -435,7 +446,7 @@ export class Basis {
      * E.g., ``` ['Si 0 0 0', 'Li 0.5 0.5 0.5']```
      */
     get atomicPositions(): string[] {
-        return this.elementsAndCoordinatesArray.map((entry, idx) => {
+        return this.elementsAndCoordinatesAndLabelsArray.map((entry, idx) => {
             const element = entry[0];
             const coordinate = entry[1];
             const atomicLabel = this.atomicLabelsArray[idx];