@mat3ra/made 2024.3.27-0 → 2024.3.30-0

package/dist/js/basis/basis.d.ts

@@ -60,6 +60,7 @@ export declare class Basis {
     static get defaultCell(): [import("@mat3ra/esse/dist/js/types").ArrayOf3NumberElementsSchema, import("@mat3ra/esse/dist/js/types").ArrayOf3NumberElementsSchema, import("@mat3ra/esse/dist/js/types").ArrayOf3NumberElementsSchema];
     /**
      * Serialize class instance to JSON.
+     * @param skipRounding - Whether to skip rounding the resulting lattice values, defaults to `false`.
      * @example As below:
      {
             "elements" : [
@@ -95,12 +96,12 @@ export declare class Basis {
                 [
                     1,
                     0,
-                    6.12323399573677e-17
+                    0
                 ],
                 [
-                    1.60812264967664e-16,
+                    0,
                     1,
-                    6.12323399573677e-17
+                    0
                 ],
                 [
                     0,
@@ -110,7 +111,14 @@ export declare class Basis {
             ]
         }
      */
-    toJSON(): BasisSchema;
+    toJSON(skipRounding?: boolean): BasisSchema;
+    /** Return coordinates rounded to default precision */
+    get coordinatesRounded(): {
+        id: number;
+        value: number[];
+    }[];
+    /** Return cell with vectors values rounded to default precision */
+    get cellRounded(): number[][];
     /**
      * Create an identical copy of the class instance.
      * @param extraContext - Extra context to be passed to the new class instance on creation.

package/dist/js/basis/basis.js

@@ -45,6 +45,7 @@ class Basis {
     }
     /**
      * Serialize class instance to JSON.
+     * @param skipRounding - Whether to skip rounding the resulting lattice values, defaults to `false`.
      * @example As below:
      {
             "elements" : [
@@ -80,12 +81,12 @@ class Basis {
                 [
                     1,
                     0,
-                    6.12323399573677e-17
+                    0
                 ],
                 [
-                    1.60812264967664e-16,
+                    0,
                     1,
-                    6.12323399573677e-17
+                    0
                 ],
                 [
                     0,
@@ -95,12 +96,12 @@ class Basis {
             ]
         }
      */
-    toJSON() {
+    toJSON(skipRounding = false) {
         const json = {
             elements: this.elements,
-            coordinates: this.coordinates,
+            coordinates: skipRounding ? this.coordinates : this.coordinatesRounded,
             units: this.units,
-            cell: this.cell,
+            cell: skipRounding ? this.cell : this.cellRounded,
         };
         if (!underscore_1.default.isEmpty(this.labels)) {
             return JSON.parse(JSON.stringify({
@@ -110,6 +111,19 @@ class Basis {
         }
         return JSON.parse(JSON.stringify(json));
     }
+    /** Return coordinates rounded to default precision */
+    get coordinatesRounded() {
+        return this.coordinates.map((coordinate) => {
+            return {
+                id: coordinate.id,
+                value: coordinate.value.map((x) => math_1.default.precise(math_1.default.roundToZero(x))),
+            };
+        });
+    }
+    /** Return cell with vectors values rounded to default precision */
+    get cellRounded() {
+        return this.cell.map((vector) => vector.map((x) => math_1.default.precise(math_1.default.roundToZero(x))));
+    }
     /**
      * Create an identical copy of the class instance.
      * @param extraContext - Extra context to be passed to the new class instance on creation.
@@ -332,9 +346,12 @@ class Basis {
     get atomicLabelsArray() {
         var _a;
         const labelsArray = Array.from({ length: this.elements.length }, (_) => "");
-        (_a = this.labels) === null || _a === void 0 ? void 0 : _a.map((item) => {
-            labelsArray[item.id] = item.value.toString();
-        });
+        // https://dev.to/maafaishal/benchmarking-for-while-forof-and-arrayforeach-using-performancenow-1jjg
+        if ((_a = this.labels) === null || _a === void 0 ? void 0 : _a.length) {
+            for (let i = 0; i < this.labels.length; i++) {
+                labelsArray[this.labels[i].id] = this.labels[i].value.toString();
+            }
+        }
         return labelsArray;
     }
     /* Returns array of elements with labels E.g., ["Fe1", "Fe2", "O", "O"] */

package/package.json

@@ -1,6 +1,6 @@
 {
     "name": "@mat3ra/made",
-    "version": "2024.3.27-0",
+    "version": "2024.3.30-0",
     "description": "MAterials DEsign library",
     "scripts": {
         "lint": "eslint --cache src/js tests/js && prettier --write src/js tests/js",

package/src/js/basis/basis.ts

@@ -101,6 +101,7 @@ export class Basis {
 
     /**
      * Serialize class instance to JSON.
+     * @param skipRounding - Whether to skip rounding the resulting lattice values, defaults to `false`.
      * @example As below:
      {
             "elements" : [
@@ -136,12 +137,12 @@ export class Basis {
                 [
                     1,
                     0,
-                    6.12323399573677e-17
+                    0
                 ],
                 [
-                    1.60812264967664e-16,
+                    0,
                     1,
-                    6.12323399573677e-17
+                    0
                 ],
                 [
                     0,
@@ -151,12 +152,12 @@ export class Basis {
             ]
         }
      */
-    toJSON(): BasisSchema {
+    toJSON(skipRounding = false): BasisSchema {
         const json = {
             elements: this.elements,
-            coordinates: this.coordinates,
+            coordinates: skipRounding ? this.coordinates : this.coordinatesRounded,
             units: this.units,
-            cell: this.cell,
+            cell: skipRounding ? this.cell : this.cellRounded,
         };
 
         if (!_.isEmpty(this.labels)) {
@@ -171,6 +172,21 @@ export class Basis {
         return JSON.parse(JSON.stringify(json));
     }
 
+    /** Return coordinates rounded to default precision */
+    get coordinatesRounded() {
+        return this.coordinates.map((coordinate) => {
+            return {
+                id: coordinate.id,
+                value: coordinate.value.map((x) => math.precise(math.roundToZero(x))),
+            };
+        });
+    }
+
+    /** Return cell with vectors values rounded to default precision */
+    get cellRounded() {
+        return this.cell.map((vector) => vector.map((x) => math.precise(math.roundToZero(x))));
+    }
+
     /**
      * Create an identical copy of the class instance.
      * @param extraContext - Extra context to be passed to the new class instance on creation.
@@ -424,10 +440,12 @@ export class Basis {
     /* Returns array of atomic labels E.g., ["1", "2", "", ""] */
     get atomicLabelsArray(): string[] {
         const labelsArray = Array.from({ length: this.elements.length }, (_) => "");
-        this.labels?.map((item: { id: number; value: number }) => {
-            labelsArray[item.id] = item.value.toString();
-        });
-
+        // https://dev.to/maafaishal/benchmarking-for-while-forof-and-arrayforeach-using-performancenow-1jjg
+        if (this.labels?.length) {
+            for (let i = 0; i < this.labels.length; i++) {
+                labelsArray[this.labels[i].id] = this.labels[i].value.toString();
+            }
+        }
         return labelsArray;
     }