isotopic-distribution - npm Package Compare versions

Comparing version 0.6.3 to 0.6.4

package.json

 {
   "name": "isotopic-distribution",
-  "version": "0.6.3",
+  "version": "0.6.4",
   "description": "Calculate the isotopic distribution of a molecular formula",
@@ -21,7 +21,7 @@ "main": "src/index.js",
   "dependencies": {
-    "chemical-elements": "^0.6.3",
-    "mf-parser": "^0.6.3",
-    "mf-utilities": "^0.6.3",
+    "chemical-elements": "^0.6.4",
+    "mf-parser": "^0.6.4",
+    "mf-utilities": "^0.6.4",
     "spectrum-generator": "^1.1.0"
   }
 }

src/__tests__/isotopicDistribution.js

@@ -6,148 +6,151 @@ 'use strict';
 describe('test isotopicDistribution', () => {
+  it.only('create distribution of CH0', () => {
+    let isotopicDistribution = new IsotopicDistribution('CH0');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(distribution.array[0].x).toBe(12);
+  });
 
-    it('create distribution of C1000', () => {
-        let isotopicDistribution = new IsotopicDistribution('C1000');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(distribution.array[0].x).toBe(12000);
-    });
+  it('create distribution of C1000', () => {
+    let isotopicDistribution = new IsotopicDistribution('C1000');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(distribution.array[0].x).toBe(12000);
+  });
 
-    it('create distribution for multiplepart, C.C2', () => {
-        let isotopicDistribution = new IsotopicDistribution('C.C2');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(distribution.array).toMatchObject([{ x: 12, y: 0.9893 },
-            { x: 13.00335483507, y: 0.0107 },
-            { x: 24, y: 0.9787144899999999 },
-            { x: 25.00335483507, y: 0.02117102 },
-            { x: 26.00670967014, y: 0.00011448999999999998 }]
-        );
-    });
-    it('create distribution for multiplepart, C.C2.C3', () => {
-        let isotopicDistribution = new IsotopicDistribution('C.C2.C3');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(distribution.array.reduce((e, p) => (e += p.y), 0)).toBeCloseTo(3, 5);
-    });
+  it('create distribution for multiplepart, C.C2', () => {
+    let isotopicDistribution = new IsotopicDistribution('C.C2');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(distribution.array).toMatchObject([
+      { x: 12, y: 0.9893 },
+      { x: 13.00335483507, y: 0.0107 },
+      { x: 24, y: 0.9787144899999999 },
+      { x: 25.00335483507, y: 0.02117102 },
+      { x: 26.00670967014, y: 0.00011448999999999998 }
+    ]);
+  });
+  it('create distribution for multiplepart, C.C2.C3', () => {
+    let isotopicDistribution = new IsotopicDistribution('C.C2.C3');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(distribution.array.reduce((e, p) => (e += p.y), 0)).toBeCloseTo(
+      3,
+      5
+    );
+  });
 
-    it('create distribution for charged multiplepart, C+.(C+)2', () => {
-        let isotopicDistribution = new IsotopicDistribution('C+.(C+)2');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(distribution.array).toMatchObject(
-            [
-                { x: 11.99945142009093, y: 1.9680144899999998 },
-                { x: 12.501128837625929, y: 0.02117102 },
-                { x: 13.00280625516093, y: 0.01081449 }
-            ]
-        );
-    });
+  it('create distribution for charged multiplepart, C+.(C+)2', () => {
+    let isotopicDistribution = new IsotopicDistribution('C+.(C+)2');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(distribution.array).toMatchObject([
+      { x: 11.99945142009093, y: 1.9680144899999998 },
+      { x: 12.501128837625929, y: 0.02117102 },
+      { x: 13.00280625516093, y: 0.01081449 }
+    ]);
+  });
 
-    it('getParts of isotopic distribution', () => {
-        let isotopicDistribution = new IsotopicDistribution('C', {
-            ionizations: 'H+'
-        });
-        let parts = isotopicDistribution.getParts();
-        expect(parts[0].ms.em).toBeCloseTo(13.00727645232093, 5);
+  it('getParts of isotopic distribution', () => {
+    let isotopicDistribution = new IsotopicDistribution('C', {
+      ionizations: 'H+'
     });
+    let parts = isotopicDistribution.getParts();
+    expect(parts[0].ms.em).toBeCloseTo(13.00727645232093, 5);
+  });
 
-    it('create distribution for many ionizations, C + (+, ++)', () => {
-        let isotopicDistribution = new IsotopicDistribution('C', { ionizations: '+,++' });
-        let distribution = isotopicDistribution.getDistribution();
-        expect(distribution.array).toMatchObject(
-            [
-                { x: 5.99945142009093, y: 0.9893 },
-                { x: 6.50112883762593, y: 0.0107 },
-                { x: 11.99945142009093, y: 0.9893 },
-                { x: 13.00280625516093, y: 0.0107 }
-            ]
-        );
-        expect(isotopicDistribution.getParts()).toMatchSnapshot();
+  it('create distribution for many ionizations, C + (+, ++)', () => {
+    let isotopicDistribution = new IsotopicDistribution('C', {
+      ionizations: '+,++'
     });
+    let distribution = isotopicDistribution.getDistribution();
+    expect(distribution.array).toMatchObject([
+      { x: 5.99945142009093, y: 0.9893 },
+      { x: 6.50112883762593, y: 0.0107 },
+      { x: 11.99945142009093, y: 0.9893 },
+      { x: 13.00280625516093, y: 0.0107 }
+    ]);
+    expect(isotopicDistribution.getParts()).toMatchSnapshot();
+  });
 
-    it('create distribution for many ionizations, C + H+', () => {
-        let isotopicDistribution = new IsotopicDistribution('C', { ionizations: 'H+' });
-        let distribution = isotopicDistribution.getDistribution();
-        expect(distribution.array).toMatchObject(
-            [
-                { x: 13.00727645232093, y: 0.9893 },
-                { x: 14.01063128739093, y: 0.0107 }
-            ]
-        );
+  it('create distribution for many ionizations, C + H+', () => {
+    let isotopicDistribution = new IsotopicDistribution('C', {
+      ionizations: 'H+'
     });
+    let distribution = isotopicDistribution.getDistribution();
+    expect(distribution.array).toMatchObject([
+      { x: 13.00727645232093, y: 0.9893 },
+      { x: 14.01063128739093, y: 0.0107 }
+    ]);
+  });
 
+  it('create distribution of C10 and getXY', () => {
+    let isotopicDistribution = new IsotopicDistribution('C10');
+    let xy = isotopicDistribution.getXY();
+    expect(isotopicDistribution.confidence).toBeGreaterThan(0.99999);
+    expect(xy.x[0]).toEqual(120);
+    expect(xy.y[0]).toEqual(100);
+  });
 
-    it('create distribution of C10 and getXY', () => {
-        let isotopicDistribution = new IsotopicDistribution('C10');
-        let xy = isotopicDistribution.getXY();
-        expect(isotopicDistribution.confidence).toBeGreaterThan(0.99999);
-        expect(xy.x[0]).toEqual(120);
-        expect(xy.y[0]).toEqual(100);
-    });
+  it('create distribution of Ru5 and getXY', () => {
+    let isotopicDistribution = new IsotopicDistribution('Ru5');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(isotopicDistribution.confidence).toBeGreaterThan(0.99999);
+    distribution.maxToOne();
+    let element = distribution.array[25];
+    expect(element).toEqual({ x: 505.52516825500203, y: 1 });
+  });
 
-    it('create distribution of Ru5 and getXY', () => {
-        let isotopicDistribution = new IsotopicDistribution('Ru5');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(isotopicDistribution.confidence).toBeGreaterThan(0.99999);
-        distribution.maxToOne();
-        let element = distribution.array[25];
-        expect(element).toEqual({ x: 505.52516825500203, y: 1 });
-    });
+  it('create distribution of C1000H1000', () => {
+    let isotopicDistribution = new IsotopicDistribution('C1000H1000');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(isotopicDistribution.confidence).toBeGreaterThan(0.99999);
+    distribution.maxToOne();
+    distribution.sortY();
+    expect(distribution.array[0]).toEqual({ x: 13017.858890698088, y: 1 });
+  });
 
-    it('create distribution of C1000H1000', () => {
-        let isotopicDistribution = new IsotopicDistribution('C1000H1000');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(isotopicDistribution.confidence).toBeGreaterThan(0.99999);
-        distribution.maxToOne();
-        distribution.sortY();
-        expect(distribution.array[0]).toEqual({ x: 13017.858890698088, y: 1 });
+  it('create distribution of C1000H1000N1000', () => {
+    let isotopicDistribution = new IsotopicDistribution('C1000H1000N1000');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(isotopicDistribution.confidence).toBeGreaterThan(0.99999);
+    distribution.maxToOne();
+    distribution.sortY();
+    expect(distribution.array[0]).toEqual({ x: 27024.926947823435, y: 1 });
+  });
 
-    });
+  it('create distribution of Ala1000', () => {
+    let isotopicDistribution = new IsotopicDistribution('Ala1000');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(isotopicDistribution.confidence).toBeGreaterThan(0.9999);
+    distribution.maxToOne();
+    distribution.sortY();
+    expect(distribution.array[0]).toEqual({ x: 71076.21791348715, y: 1 });
+  });
 
-    it('create distribution of C1000H1000N1000', () => {
-        let isotopicDistribution = new IsotopicDistribution('C1000H1000N1000');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(isotopicDistribution.confidence).toBeGreaterThan(0.99999);
-        distribution.maxToOne();
-        distribution.sortY();
-        expect(distribution.array[0]).toEqual({ x: 27024.926947823435, y: 1 });
-    });
+  it('create distribution with charged molecule C+', () => {
+    let isotopicDistribution = new IsotopicDistribution('C+');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(isotopicDistribution.confidence).toBeGreaterThan(0.9999);
+    expect(distribution.array[0].x).toBeCloseTo(11.99945, 5);
+  });
+  it('create distribution with charged molecule C2(+2)', () => {
+    let isotopicDistribution = new IsotopicDistribution('C2(+2)');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(isotopicDistribution.confidence).toBeGreaterThan(0.9999);
+    expect(distribution.array[0].x).toBeCloseTo(11.99945, 5);
+  });
+  it('create distribution with charged molecule C2(-2)', () => {
+    let isotopicDistribution = new IsotopicDistribution('C2(-2)');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(isotopicDistribution.confidence).toBeGreaterThan(0.9999);
+    expect(distribution.array[0].x).toBeCloseTo(12.00055, 5);
+  });
 
-    it('create distribution of Ala1000', () => {
-        let isotopicDistribution = new IsotopicDistribution('Ala1000');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(isotopicDistribution.confidence).toBeGreaterThan(0.9999);
-        distribution.maxToOne();
-        distribution.sortY();
-        expect(distribution.array[0]).toEqual({ x: 71076.21791348715, y: 1 });
-    });
+  it('create distribution with no elements Ru0', () => {
+    let isotopicDistribution = new IsotopicDistribution('Ru0');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(distribution.array).toMatchObject([{ x: 0, y: 1 }]);
+  });
 
-    it('create distribution with charged molecule C+', () => {
-        let isotopicDistribution = new IsotopicDistribution('C+');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(isotopicDistribution.confidence).toBeGreaterThan(0.9999);
-        expect(distribution.array[0].x).toBeCloseTo(11.99945, 5);
-    });
-    it('create distribution with charged molecule C2(+2)', () => {
-        let isotopicDistribution = new IsotopicDistribution('C2(+2)');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(isotopicDistribution.confidence).toBeGreaterThan(0.9999);
-        expect(distribution.array[0].x).toBeCloseTo(11.99945, 5);
-    });
-    it('create distribution with charged molecule C2(-2)', () => {
-        let isotopicDistribution = new IsotopicDistribution('C2(-2)');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(isotopicDistribution.confidence).toBeGreaterThan(0.9999);
-        expect(distribution.array[0].x).toBeCloseTo(12.00055, 5);
-    });
-
-    it('create distribution with no elements Ru0', () => {
-        let isotopicDistribution = new IsotopicDistribution('Ru0');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(distribution.array).toMatchObject([{ x: 0, y: 1 }]);
-    });
-
-
-    it('create distribution with null elements', () => {
-        let isotopicDistribution = new IsotopicDistribution('CRu0C');
-        let distribution = isotopicDistribution.getDistribution();
-        expect(distribution.array[0].x).toBe(24);
-    });
-
+  it('create distribution with null elements', () => {
+    let isotopicDistribution = new IsotopicDistribution('CRu0C');
+    let distribution = isotopicDistribution.getDistribution();
+    expect(distribution.array[0].x).toBe(24);
+  });
 });

No alert changes

Improved metrics

Lines of code

696

increased by1.02%

Worsened metrics

Total package byte prevSize

29563

decreased by-0.98%

Dependency changes

• Updatedchemical-elements@^0.6.4

• Updatedmf-parser@^0.6.4

• Updatedmf-utilities@^0.6.4