mf-finder - npm Package Compare versions

Comparing version 2.3.0 to 2.4.0

lib/index.js

@@ -14,12 +14,26 @@ 'use strict';
  */
-
 class TargetMassCache {
+  /**
+   * @param {number} targetMass
+   * @param {Array} possibilities
+   * @param {object} [options={}]
+   * @param {boolean} [options.allowNeutral=false]
+   * @param {number} [options.charge=0]
+   * @param {number} [options.precision=100]
+   * @param {object} [options.filter={}]
+   * @param {number} [options.filter.minCharge=Number.MIN_SAFE_INTEGER]
+   * @param {number} [options.filter.maxCharge=Number.MAX_SAFE_INTEGER]
+   * @returns
+   */
   constructor(targetMass, possibilities, options = {}) {
     const {
       allowNeutral = false, // msem because em in this case !
-      minCharge = Number.MIN_SAFE_INTEGER,
-      maxCharge = Number.MAX_SAFE_INTEGER,
+      filter = {},
       charge = 0,
       precision = 100,
     } = options;
+    const {
+      minCharge = Number.MIN_SAFE_INTEGER,
+      maxCharge = Number.MAX_SAFE_INTEGER,
+    } = filter;
 
@@ -179,3 +193,3 @@ if (!possibilities || possibilities.length === 0) return;
       ...options,
-      ...{ charge: ionization.charge },
+      charge: ionization.charge,
     });
@@ -182,0 +196,0 @@

package.json

 {
   "name": "mf-finder",
-  "version": "2.3.0",
+  "version": "2.4.0",
   "description": "Find a molecular formula from a monoisotopic mass",
@@ -27,6 +27,6 @@ "types": "mfFinder.d.ts",
     "mf-matcher": "^2.1.0",
-    "mf-parser": "^2.2.1",
-    "mf-utilities": "^2.0.3"
+    "mf-parser": "^2.3.0",
+    "mf-utilities": "^2.0.4"
   },
-  "gitHead": "d309de1c7a86730c8e4f0bd836896e1a16c95cb7"
+  "gitHead": "2f92cd4423018e7dad9594565f1fae4557de0ca3"
 }

src/__tests__/findMFs.test.js

@@ -35,2 +35,22 @@ import { findMFs } from '..';
 
+  it('basic case with negative charge and wrong parameters', async () => {
+    let result = await findMFs(24 + 35.5, {
+      ranges: [{ mf: 'C', min: 1, max: 2 }],
+      minCharge: 1, // this is a mistake, it should not be at this level
+      precision: 1e5,
+      ionizations: 'Cl-',
+    });
+    expect(result.mfs).toHaveLength(1);
+  });
+
+  it('basic case with negative charge', async () => {
+    let result = await findMFs(24 + 35.5, {
+      ranges: [{ mf: 'C', min: 1, max: 2 }],
+      filter: { minCharge: 1 }, // this is a mistake, it should not be at this level
+      precision: 1e5,
+      ionizations: 'Cl-',
+    });
+    expect(result.mfs).toHaveLength(0);
+  });
+
   it('basic case with charge and extreme error', async () => {
@@ -37,0 +57,0 @@ let result = await findMFs(24, {

src/__tests__/TargetMassCache.test.js

@@ -31,4 +31,3 @@ import { preprocessRanges } from 'mf-utilities';
     let cache = new TargetMassCache(100, possibilities, {
-      minCharge: -1,
-      maxCharge: 2,
+      filter: { minCharge: -1, maxCharge: 2 },
     });
@@ -42,4 +41,3 @@ expect(cache.minCharge).toBe(-1);
     let cache = new TargetMassCache(100, possibilities, {
-      minCharge: -1,
-      maxCharge: 2,
+      filter: { minCharge: -1, maxCharge: 2 },
       precision: 1000,
@@ -58,4 +56,3 @@ allowNeutral: true,
     let cache = new TargetMassCache(100, possibilities, {
-      minCharge: -1,
-      maxCharge: 2,
+      filter: { minCharge: -1, maxCharge: 2 },
       precision: 1000,
@@ -81,4 +78,3 @@ });
     let cache = new TargetMassCache(100, possibilities, {
-      minCharge: -1,
-      maxCharge: 1,
+      filter: { minCharge: -1, maxCharge: 1 },
       allowNeutral: false,
@@ -106,4 +102,3 @@ precision: 1e6,
       charge: 1,
-      minCharge: -1,
-      maxCharge: 1,
+      filter: { minCharge: -1, maxCharge: 1 },
       allowNeutral: false,
@@ -110,0 +105,0 @@ precision: 1e6,

src/findMFsSync.js

@@ -104,3 +104,3 @@ import { atomSorter } from 'atom-sorter';
       ...options,
-      ...{ charge: ionization.charge },
+      charge: ionization.charge,
     });
@@ -107,0 +107,0 @@

src/TargetMassCache.js

@@ -6,12 +6,26 @@ import { ELECTRON_MASS } from 'chemical-elements';
  */
-
 export class TargetMassCache {
+  /**
+   * @param {number} targetMass
+   * @param {Array} possibilities
+   * @param {object} [options={}]
+   * @param {boolean} [options.allowNeutral=false]
+   * @param {number} [options.charge=0]
+   * @param {number} [options.precision=100]
+   * @param {object} [options.filter={}]
+   * @param {number} [options.filter.minCharge=Number.MIN_SAFE_INTEGER]
+   * @param {number} [options.filter.maxCharge=Number.MAX_SAFE_INTEGER]
+   * @returns
+   */
   constructor(targetMass, possibilities, options = {}) {
     const {
       allowNeutral = false, // msem because em in this case !
-      minCharge = Number.MIN_SAFE_INTEGER,
-      maxCharge = Number.MAX_SAFE_INTEGER,
+      filter = {},
       charge = 0,
       precision = 100,
     } = options;
+    const {
+      minCharge = Number.MIN_SAFE_INTEGER,
+      maxCharge = Number.MAX_SAFE_INTEGER,
+    } = filter;
 
@@ -18,0 +32,0 @@ if (!possibilities || possibilities.length === 0) return;

No alert changes

Improved metrics

Total package byte prevSize

58587

increased by2.94%

Lines of code

1580

increased by2.8%

Dependency changes

• Updatedmf-parser@^2.3.0

• Updatedmf-utilities@^2.0.4