isotopic-distribution - npm Package Compare versions

Comparing version 2.0.2 to 2.1.0

lib/index.js

@@ -604,2 +604,18 @@ 'use strict';
   /**
+   * Returns the isotopic distirubtion
+   * @param {object} [options={}]
+   * @param {number} [options.maxValue=100]
+   * @param {number} [options.sumValue] // if sumValue is defined, maxValue is ignored
+   * @return {import('cheminfo-types').MeasurementXYVariables} an object containing at least the 2 properties: x:[] and y:[]
+   */
+  getVariables(options = {}) {
+    const xy = this.getXY(options);
+
+    return {
+      x: { data: xy.x, label: 'm/z', units: 'u' },
+      y: { data: xy.y, label: 'Relative intensity', units: '%' },
+    };
+  }
+
+  /**
    * Returns the isotopic distribution as the sum of gaussian
@@ -606,0 +622,0 @@ * @param {object} [options={}]

package.json

 {
   "name": "isotopic-distribution",
-  "version": "2.0.2",
+  "version": "2.1.0",
   "description": "Calculate the isotopic distribution of a molecular formula",
@@ -23,6 +23,6 @@ "main": "lib/index.js",
   "dependencies": {
-    "chemical-elements": "^2.0.1",
-    "mf-parser": "^2.2.0",
-    "mf-utilities": "^2.0.2",
-    "spectrum-generator": "^8.0.6"
+    "chemical-elements": "^2.0.2",
+    "mf-parser": "^2.2.1",
+    "mf-utilities": "^2.0.3",
+    "spectrum-generator": "^8.0.7"
   },
@@ -32,3 +32,3 @@ "devDependencies": {
   },
-  "gitHead": "91eb5af24bbad5cde6f018447f50552140253c2f"
+  "gitHead": "eaf15749dfc3cf47932c45669772647cf3034d69"
 }

src/__tests__/isotopicDistribution.test.js

@@ -191,3 +191,3 @@ import { IsotopicDistribution } from '..';
 
-  it('create distribution of C10 and getXY with sumValue to 1', () => {
+  it('create distribution of C10 and getXY with sumValue to 100', () => {
     let isotopicDistribution = new IsotopicDistribution('C10');
@@ -200,2 +200,9 @@ let xy = isotopicDistribution.getXY({ sumValue: 100 });
 
+  it('create distribution of C10 and getVariables with maxValue to 100', () => {
+    let isotopicDistribution = new IsotopicDistribution('C10');
+    let variables = isotopicDistribution.getVariables();
+    expect(variables.x.data.length).toBe(6);
+    expect(Math.max(...variables.y.data)).toBe(100);
+  });
+
   it('create distribution of Ru5 and getXY', () => {
@@ -202,0 +209,0 @@ let isotopicDistribution = new IsotopicDistribution('Ru5');

src/IsotopicDistribution.js

@@ -295,2 +295,18 @@ import { ELECTRON_MASS } from 'chemical-elements';
   /**
+   * Returns the isotopic distirubtion
+   * @param {object} [options={}]
+   * @param {number} [options.maxValue=100]
+   * @param {number} [options.sumValue] // if sumValue is defined, maxValue is ignored
+   * @return {import('cheminfo-types').MeasurementXYVariables} an object containing at least the 2 properties: x:[] and y:[]
+   */
+  getVariables(options = {}) {
+    const xy = this.getXY(options);
+
+    return {
+      x: { data: xy.x, label: 'm/z', units: 'u' },
+      y: { data: xy.y, label: 'Relative intensity', units: '%' },
+    };
+  }
+
+  /**
    * Returns the isotopic distribution as the sum of gaussian
@@ -297,0 +313,0 @@ * @param {object} [options={}]

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Improved metrics

Total package byte prevSize

69519

increased by2.07%

Lines of code

1970

increased by1.76%

Dependency changes

• Updatedchemical-elements@^2.0.2

• Updatedmf-parser@^2.2.1

• Updatedmf-utilities@^2.0.3

• Updatedspectrum-generator@^8.0.7