isotopic-distribution - npm Package Compare versions

Comparing version 1.1.17 to 1.2.0

package.json

 {
   "name": "isotopic-distribution",
-  "version": "1.1.17",
+  "version": "1.2.0",
   "description": "Calculate the isotopic distribution of a molecular formula",
@@ -22,7 +22,7 @@ "main": "src/index.js",
     "chemical-elements": "^1.1.10",
-    "mf-parser": "^1.3.1",
-    "mf-utilities": "^1.2.8",
+    "mf-parser": "^1.3.2",
+    "mf-utilities": "^1.2.9",
     "spectrum-generator": "^4.6.0"
   },
-  "gitHead": "d5a9a9672ccaa6a632ef89c815d42385b7ab36af"
+  "gitHead": "b01931558f4a134c6e8547a379bada50af8ba8fc"
 }

src/__tests__/isotopicDistribution.test.js

@@ -166,2 +166,12 @@ 'use strict';
 
+  it('create distribution of C10 and getXY with sumValue to 1', () => {
+    let isotopicDistribution = new IsotopicDistribution('C10');
+    let xy = isotopicDistribution.getXY({ sumValue: 100 });
+    expect(isotopicDistribution.confidence).toBeGreaterThan(0.99999);
+    expect(xy.x[0]).toStrictEqual(120);
+    expect(
+      xy.y.reduce((previous, current) => previous + current, 0),
+    ).toStrictEqual(100);
+  });
+
   it('create distribution of Ru5 and getXY', () => {
@@ -168,0 +178,0 @@ let isotopicDistribution = new IsotopicDistribution('Ru5');

src/IsotopicDistribution.js

@@ -210,12 +210,26 @@ 'use strict';
 
+  getSumY(points) {
+    let sumY = 0;
+    for (let point of points) {
+      sumY += point.y;
+    }
+    return sumY;
+  }
+
   /**
    * Returns the isotopic distirubtion
+   * @param {object} [options={}]
+   * @param {number} [options.maxValue=100]
+   * @param {number} [options.sumValue] // if sumValue is defined, maxValue is ignored
    * @return {XY} an object containing 2 properties: x:[] and y:[]
    */
   getXY(options = {}) {
-    const { maxValue = 100 } = options;
+    const { maxValue = 100, sumValue } = options;
     let points = this.getDistribution().array;
     if (points.length === 0) return [];
     let factor = 1;
-    if (maxValue) {
+    if (sumValue) {
+      let sumY = this.getSumY(points);
+      factor = sumY / sumValue;
+    } else if (maxValue) {
       let maxY = this.getMaxY(points);
@@ -222,0 +236,0 @@ factor = maxY / maxValue;

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Improved metrics

Total package byte prevSize

39004

increased by2.12%

Lines of code

1026

increased by2.19%

Dependency changes

• Updatedmf-parser@^1.3.2

• Updatedmf-utilities@^1.2.9