isotopic-distribution - npm Package Compare versions

Comparing version 1.1.1 to 1.1.2

package.json

 {
   "name": "isotopic-distribution",
-  "version": "1.1.1",
+  "version": "1.1.2",
   "description": "Calculate the isotopic distribution of a molecular formula",
@@ -21,8 +21,8 @@ "main": "src/index.js",
   "dependencies": {
-    "chemical-elements": "^1.1.1",
-    "mf-parser": "^1.1.1",
-    "mf-utilities": "^1.1.1",
+    "chemical-elements": "^1.1.2",
+    "mf-parser": "^1.1.2",
+    "mf-utilities": "^1.1.2",
     "spectrum-generator": "^3.2.1"
   },
-  "gitHead": "6b2d07885895d1eb6ffdbb51bbccdf15cc8d0aec"
+  "gitHead": "03f4aca58a117f78aaceffce4b968507cd964b74"
 }

src/__tests__/isotopicDistribution.test.js

@@ -7,3 +7,17 @@ 'use strict';
   it('create distribution of CH0', () => {
-    let isotopicDistribution = new IsotopicDistribution('CH0');
+    let isotopicDistribution = new IsotopicDistribution('CH00');
+    expect(isotopicDistribution.getTable()).toStrictEqual([
+      { x: 12, y: 0.9893 },
+      { x: 13.00335483507, y: 0.0107 },
+    ]);
+    expect(
+      isotopicDistribution.getTable({ xLabel: 'mz', yLabel: 'intensity' }),
+    ).toStrictEqual([
+      { mz: 12, intensity: 0.9893 },
+      { mz: 13.00335483507, intensity: 0.0107 },
+    ]);
+    expect(isotopicDistribution.getTable({ maxValue: 100 })).toStrictEqual([
+      { x: 12, y: 100 },
+      { x: 13.00335483507, y: 1.0815728292732234 },
+    ]);
     let distribution = isotopicDistribution.getDistribution();
@@ -10,0 +24,0 @@ expect(distribution.array[0].x).toBe(12);

src/IsotopicDistribution.js

@@ -6,4 +6,4 @@ 'use strict';
 const MF = require('mf-parser').MF;
+const getMsInfo = require('mf-utilities/src/getMsInfo');
 const preprocessIonizations = require('mf-utilities/src/preprocessIonizations');
-const getMsInfo = require('mf-utilities/src/getMsInfo');
 
@@ -167,14 +167,27 @@ const Distribution = require('./Distribution');
   getCSV() {
-    return this.getText(',');
+    return this.getText({ delimiter: ', ' });
   }
 
   getTSV() {
-    return this.getText('\t');
+    return this.getText({ delimiter: '\t' });
   }
 
-  getTable() {
-    return this.getDistribution().array;
+  getTable(options = {}) {
+    const { maxValue, xLabel = 'x', yLabel = 'y' } = options;
+    let points = this.getDistribution().array;
+    let factor = 1;
+    if (maxValue) {
+      let maxY = this.getMaxY(points);
+      factor = maxValue / maxY;
+    }
+    return points.map((point) => {
+      let newPoint = {};
+      newPoint[xLabel] = point.x;
+      newPoint[yLabel] = point.y * factor;
+      return newPoint;
+    });
   }
 
-  getText(delimiter = '\t') {
+  getText(options = {}) {
+    const { delimiter = '\t', numberDecimals = 3 } = options;
     let points = this.getDistribution().array;
@@ -184,3 +197,5 @@ let csv = [];
       csv.push(
-        `${point.x.toFixed(5)}${delimiter}${(point.y * 100).toFixed(3)}`,
+        `${point.x.toFixed(5)}${delimiter}${(point.y * 100).toFixed(
+          numberDecimals,
+        )}`,
       );
@@ -191,2 +206,10 @@ }
 
+  getMaxY(points) {
+    let maxY = points[0].y;
+    for (let point of points) {
+      if (point.y > maxY) maxY = point.y;
+    }
+    return maxY;
+  }
+
   /**
@@ -202,6 +225,3 @@ * Returns the isotopic distirubtion
     if (maxValue) {
-      let maxY = points[0].y;
-      for (let point of points) {
-        if (point.y > maxY) maxY = point.y;
-      }
+      let maxY = this.getMaxY(points);
       factor = maxY / maxValue;
@@ -208,0 +228,0 @@ }

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Improved metrics

Total package byte prevSize

36025

increased by3.04%

Lines of code

952

increased by3.59%

Dependency changes

• Updatedchemical-elements@^1.1.2

• Updatedmf-parser@^1.1.2

• Updatedmf-utilities@^1.1.2