isotopic-distribution - npm Package Compare versions

Comparing version 0.5.2 to 0.5.6

package.json

 {
   "name": "isotopic-distribution",
-  "version": "0.5.2",
+  "version": "0.5.6",
   "description": "Calculate the isotopic distribution of a molecular formula",
@@ -23,4 +23,5 @@ "main": "src/index.js",
     "mf-parser": "^0.5.2",
-    "mf-utilities": "^0.5.2"
+    "mf-utilities": "^0.5.2",
+    "spectrum-generator": "^1.0.1"
   }
 }

src/Distribution.js

@@ -27,2 +27,23 @@ 'use strict';
     }
+
+    get minX() {
+        if (!this.xSorted) this.sortX();
+        return this.array[0].x;
+    }
+
+    get maxX() {
+        if (!this.xSorted) this.sortX();
+        return this.array[this.array.length - 1].x;
+    }
+
+    get minY() {
+        if (!this.ySorted) this.sortY();
+        return this.array[0].y;
+    }
+
+    get maxY() {
+        if (!this.ySorted) this.sortY();
+        return this.array[this.array.length - 1];
+    }
+
 }
@@ -29,0 +50,0 @@

src/IsotopicDistribution.js

@@ -5,2 +5,3 @@ 'use strict';
 const ELECTRON_MASS = require('chemical-elements').ELECTRON_MASS;
+const SpectrumGenerator = require('spectrum-generator').SpectrumGenerator;
 
@@ -11,3 +12,10 @@ // for each element we need to find the isotopes
 
+
 class IsotopicDistribution {
+    /**
+     * Class that manage isotopic distribution
+     * @param {string} mf - Molecular formula
+     * @param {object} [options={}]
+     * @param {number} [fwhm=0.001] - Amount of Dalton under which 2 peaks are joined
+     */
     constructor(mf, options = {}) {
@@ -24,2 +32,6 @@ this.mf = new MF(mf);
 
+    /**
+     * @return {Distribution} returns the internal object that contains the isotopic distribution
+     */
+
     getDistribution() {
@@ -50,2 +62,13 @@ let options = {
 
+
+    /**
+    * An object containing two arrays
+    * @typedef {object} XY
+    * @property {Array<number>} x - The x array
+    * @property {Array<number>} y - The y array
+    */
+
+    /**
+     * @return {XY} an object containing 2 properties: x:[] and y:[]
+     */
     getXY() {
@@ -66,4 +89,23 @@ let points = this.getDistribution().array;
 
+    getGaussian(options = {}) {
+        let distribution = this.getDistribution();
+        let points = distribution.array;
+        if (points.length === 0) return [];
+        let gaussianOptions = {
+            start: Math.floor(options.from || distribution.minX - 10),
+            end: Math.ceil(options.to || distribution.maxX + 10),
+            pointsPerUnit: options.pointsPerUnit || 10,
+            getWidth: options.getWidth ? options.getWidth : () => 0.1,
+        };
+
+        let spectrumGenerator = new SpectrumGenerator(gaussianOptions);
+        for (let point of points) {
+            spectrumGenerator.addPeak([point.x, point.y]);
+        }
+        let spectrum = spectrumGenerator.getSpectrum();
+        return spectrum;
+    }
+
 }
 
 module.exports = IsotopicDistribution;

New alerts

License Policy Violation

License

This package is not allowed per your license policy. Review the package's license to ensure compliance.

Found 1 instance in 1 package

Fixed alerts

License Policy Violation

License

This package is not allowed per your license policy. Review the package's license to ensure compliance.

Found 1 instance in 1 package

Improved metrics

Total package byte prevSize

20765

increased by13.96%

Number of package files

23

increased by4.55%

Lines of code

531

increased by14.94%

Worsened metrics

Dependency count

4

increased by33.33%

Dependency changes

• + Addedspectrum-generator@^1.0.1

• + Addedspectrum-generator@1.1.0(transitive)