mf-generator - npm Package Compare versions

Comparing version 1.3.12 to 1.3.13

package.json

 {
   "name": "mf-generator",
-  "version": "1.3.12",
+  "version": "1.3.13",
   "description": "",
@@ -22,3 +22,3 @@ "main": "src/index.js",
     "chemical-elements": "^1.2.0",
-    "mf-finder": "^1.2.0",
+    "mf-finder": "^1.2.1",
     "mf-matcher": "^1.1.19",
@@ -29,3 +29,3 @@ "mf-parser": "^1.4.0",
   },
-  "gitHead": "0ccc601b2ba051652963fad05479902943d7feaf"
+  "gitHead": "0b932f49c82fd9fb2ef0804c1430b1499426ef95"
 }

src/__tests__/generateMFs.test.js

@@ -6,5 +6,5 @@ 'use strict';
 describe('generateMFs', () => {
-  it('from array of array with comment', () => {
+  it('from array of array with comment', async () => {
     let mfsArray = [['C', 'H$YY'], [], [''], ['Cl', 'Br$XX']];
-    let result = generateMFs(mfsArray);
+    let result = await generateMFs(mfsArray);
     expect(result[0].mf).toBe('HCl');
@@ -15,11 +15,13 @@ expect(result[0].comment).toBe('YY');
 
-  it('from array of string with empty', () => {
+  it('from array of string with empty', async () => {
     let mfsArray = ['C,H,', 'Cl,Br'];
-    let result = generateMFs(mfsArray).map((entry) => entry.mf);
+    let result = (await generateMFs(mfsArray)).map((entry) => entry.mf);
     expect(result).toStrictEqual(['Cl', 'HCl', 'CCl', 'Br', 'HBr', 'CBr']);
   });
 
-  it('from array of string with comment', () => {
+  it('from array of string with comment', async () => {
     let mfsArray = ['C.H.O', '+,++', ['Cl', 'Br$XX']];
-    let result = generateMFs(mfsArray).sort((a, b) => a.ms.em - b.ms.em);
+    let result = (await generateMFs(mfsArray)).sort(
+      (a, b) => a.ms.em - b.ms.em,
+    );
     expect(result[0].mf).toBe('HCl(+2)');
@@ -29,5 +31,5 @@ expect(result).toHaveLength(12);
 
-  it('from  array of string with some range and non range', () => {
+  it('from  array of string with some range and non range', async () => {
     let mfsArray = ['CN0-2'];
-    let result = generateMFs(mfsArray);
+    let result = await generateMFs(mfsArray);
     expect(result[0].mf).toBe('C');
@@ -39,5 +41,5 @@ expect(result[1].mf).toBe('CN');
 
-  it('From array of string with some range and non range CN0-2O00-1K', () => {
+  it('From array of string with some range and non range CN0-2O00-1K', async () => {
     let mfsArray = ['CN0-2O00-1K'];
-    let result = generateMFs(mfsArray);
+    let result = await generateMFs(mfsArray);
     expect(result[0].mf).toBe('CK');
@@ -52,5 +54,5 @@ expect(result[1].mf).toBe('CKN');
 
-  it('From array of string with some range and non range NaK0-2', () => {
+  it('From array of string with some range and non range NaK0-2', async () => {
     let mfsArray = ['NaK0-2'];
-    let result = generateMFs(mfsArray);
+    let result = await generateMFs(mfsArray);
     expect(result[0].mf).toBe('Na');
@@ -62,5 +64,8 @@ expect(result[1].mf).toBe('KNa');
 
-  it('From array of string with some range and non range C(Me(N2))0-2(CH3)0-1K', () => {
+  it('From array of string with some range and non range C(Me(N2))0-2(CH3)0-1K', async () => {
     let mfsArray = ['C(Me(N2))0-2(CH3)0-1K'];
-    let result = generateMFs(mfsArray, { canonizeMF: false, uniqueMFs: false });
+    let result = await generateMFs(mfsArray, {
+      canonizeMF: false,
+      uniqueMFs: false,
+    });
     expect(result[0].mf).toBe('CK');
@@ -75,5 +80,5 @@ expect(result[1].mf).toBe('C(CH3)K');
 
-  it('From array of string with some range', () => {
+  it('From array of string with some range', async () => {
     let mfsArray = ['C1-3N0-2Cl0-0BrO1-1.C2-3H3-4', ['C', 'O']];
-    let result = generateMFs(mfsArray, { canonizeMF: true });
+    let result = await generateMFs(mfsArray, { canonizeMF: true });
     expect(result[0].mf).toBe('C3H3');
@@ -83,6 +88,6 @@ expect(result).toHaveLength(26);
 
-  it('From array of string chem em and msem', () => {
+  it('From array of string chem em and msem', async () => {
     let mfsArray = ['C0-2.O', ['+', '(-)', '++', '(--)']];
 
-    let result = generateMFs(mfsArray);
+    let result = await generateMFs(mfsArray);
     expect(result[0].mf).toMatch(/^(.*)$/);
@@ -93,15 +98,17 @@ expect(result[0].charge).not.toBe(0);
 
-  it('From array of string to large array', () => {
+  it('From array of string to large array', async () => {
     let mfsArray = ['C0-100', 'O0-100'];
-    let result = generateMFs(mfsArray);
+    let result = await generateMFs(mfsArray);
     expect(result).toHaveLength(101 * 101);
   });
 
-  it('From array of string to large array and filter', () => {
+  it('From array of string to large array and filter', async () => {
     let mfsArray = ['C0-100', 'O0-100'];
-    let result = generateMFs(mfsArray, { filter: { minEM: 0.1, maxEM: 13 } });
+    let result = await generateMFs(mfsArray, {
+      filter: { minEM: 0.1, maxEM: 13 },
+    });
     expect(result).toHaveLength(1);
   });
 
-  it('filterFct', () => {
+  it('filterFct', async () => {
     let mfsArray = [
@@ -111,3 +118,3 @@ { name: 'C', value: 'C0-5' },
     ];
-    let result = generateMFs(mfsArray, {
+    let result = await generateMFs(mfsArray, {
       ionizations: '++',
@@ -119,5 +126,5 @@ filterFct: 'C<D && (C+D)===3 && atoms.O>=2',
 
-  it('From array of string to large array and filter unsaturation', () => {
+  it('From array of string to large array and filter unsaturation', async () => {
     let mfsArray = ['C0-100', 'H0-100'];
-    let result = generateMFs(mfsArray, {
+    let result = await generateMFs(mfsArray, {
       filter: { unsaturation: { min: 0, max: 1 } },
@@ -128,5 +135,5 @@ });
 
-  it('Filter callback', () => {
+  it('Filter callback', async () => {
     let mfsArray = ['C0-4', 'H0-4'];
-    let result = generateMFs(mfsArray, {
+    let result = await generateMFs(mfsArray, {
       filter: {
@@ -142,5 +149,5 @@ callback: (entry) => {
 
-  it('From array of string to large array and filter unsaturation min/max and integer unsaturation', () => {
+  it('From array of string to large array and filter unsaturation min/max and integer unsaturation', async () => {
     let mfsArray = ['C0-100', 'H0-100'];
-    let result = generateMFs(mfsArray, {
+    let result = await generateMFs(mfsArray, {
       filter: { unsaturation: { min: 0, max: 1, onlyInteger: true } },
@@ -151,4 +158,4 @@ });
 
-  it('Combine with ionizations', () => {
-    let result = generateMFs(['C1-2'], { ionizations: 'H+,Na+,H++' });
+  it('Combine with ionizations', async () => {
+    let result = await generateMFs(['C1-2'], { ionizations: 'H+,Na+,H++' });
     expect(result.map((a) => a.ms.em).sort((a, b) => a - b)).toStrictEqual([
@@ -160,5 +167,5 @@ 6.50336393620593, 12.503363936205929, 13.00727645232093,
 
-  it('Strange comments', () => {
+  it('Strange comments', async () => {
     let mfsArray = ['C$1>10', 'O$D2>20'];
-    let result = generateMFs(mfsArray);
+    let result = await generateMFs(mfsArray);
     expect(result[0].mf).toBe('CO');
@@ -168,5 +175,5 @@ expect(result[0].comment).toBe('1>10 D2>20');
 
-  it('Check info', () => {
+  it('Check info', async () => {
     let mfsArray = ['C', '', 'C5(C)2'];
-    let result = generateMFs(mfsArray, { canonizeMF: true })[0];
+    let result = (await generateMFs(mfsArray, { canonizeMF: true }))[0];
     expect(result).toMatchInlineSnapshot(`
@@ -201,5 +208,5 @@ Object {
 
-  it('from array of array with negative ionisation', () => {
+  it('from array of array with negative ionisation', async () => {
     let mfsArray = ['H2', ['Cl', 'Br']];
-    let result = generateMFs(mfsArray, { ionizations: '(H+)-2' });
+    let result = await generateMFs(mfsArray, { ionizations: '(H+)-2' });
     expect(result[0].ms.em).toBe(17.484974920909067);
@@ -210,5 +217,5 @@ expect(result[1].ms.em).toBe(39.45971737990907);
 
-  it('from array with charge and range', () => {
+  it('from array with charge and range', async () => {
     let mfsArray = ['(H+)2-3'];
-    let result = generateMFs(mfsArray, { ionizations: '(H+)-2,Na+' });
+    let result = await generateMFs(mfsArray, { ionizations: '(H+)-2,Na+' });
     expect(result.map((a) => a.ms.em).sort((a, b) => a - b)).toStrictEqual([
@@ -219,5 +226,5 @@ 0, 1.0072764523209299, 6.50276251476343, 8.334591202244264,
 
-  it('from array with target masses', () => {
+  it('from array with target masses', async () => {
     let mfsArray = ['C1-100'];
-    let result = generateMFs(mfsArray, {
+    let result = await generateMFs(mfsArray, {
       ionizations: '+,++',
@@ -233,5 +240,5 @@ filter: {
 
-  it('estimate', () => {
+  it('estimate', async () => {
     let mfsArray = ['C1-100', 'Cl,Br,F1-8'];
-    let result = generateMFs(mfsArray, {
+    let result = await generateMFs(mfsArray, {
       ionizations: '+,++',
@@ -248,5 +255,5 @@ estimate: true,
 
-  it('from array with charge and negative range', () => {
+  it('from array with charge and negative range', async () => {
     let mfsArray = ['(H+)-2--4'];
-    let result = generateMFs(mfsArray);
+    let result = await generateMFs(mfsArray);
     expect(result.map((a) => a.ms.em).sort((a, b) => a - b)).toStrictEqual([
@@ -257,3 +264,3 @@ -1.0072764523209299, -1.0072764523209299, -1.0072764523209299,
 
-  it('with links', () => {
+  it('with links', async () => {
     const mfsArray = [
@@ -264,12 +271,26 @@ ['C#1', 'C#1C', 'C#2C'],
 
-    let result = generateMFs(mfsArray, { links: { filter: true } }).map(
+    let result = (await generateMFs(mfsArray, { links: { filter: true } })).map(
       (item) => item.mf,
     );
     expect(result).toStrictEqual(['CH', 'CH2', 'C2H', 'C2H2']);
-    result = generateMFs(mfsArray, {
-      uniqueMFs: false,
-      links: { filter: true },
-    }).map((item) => item.mf);
+    result = (
+      await generateMFs(mfsArray, {
+        uniqueMFs: false,
+        links: { filter: true },
+      })
+    ).map((item) => item.mf);
     expect(result).toStrictEqual(['CH', 'CH2', 'C2H', 'C2H', 'C2H2']);
   });
+
+  it('with onStep', async () => {
+    let mfsArray = ['C,H', 'Cl,Br'];
+    let counter = 0;
+
+    await generateMFs(mfsArray, {
+      onStep: () => {
+        counter++;
+      },
+    });
+    expect(counter).toBe(3);
+  });
 });

src/index.js

@@ -18,5 +18,7 @@ 'use strict';
  * @param {boolean}       [options.estimate=false] - estimate the number of MF without filters
- * @param {boolean}       [canonizeMF=true] - Canonize molecular formula
- * @param {boolean}       [uniqueMFs=true] - Force canonization and make MF unique
- * @param {string}        [ionizations=''] - Comma separated list of ionizations (to charge the molecule)
+ * @param {boolean}       [options.canonizeMF=true] - Canonize molecular formula
+ * @param {boolean}       [options.uniqueMFs=true] - Force canonization and make MF unique
+ * @param {string}        [options.ionizations=''] - Comma separated list of ionizations (to charge the molecule)
+ * @param {function}      [options.onStep] - Callback to do after each step
+ * @param {object}        [options.filter={}] - Minimal monoisotopic mass
  * @param {number}        [options.filter.minMass=0] - Minimal monoisotopic mass
@@ -35,4 +37,4 @@ * @param {number}        [options.filter.maxMass=+Infinity] - Maximal monoisotopic mass
  * @param {number}        [options.filter.unsaturation.max=+Infinity] - Maximal unsaturation
- * @param {number}        [options.filter.unsaturation.onlyInteger=false] - Integer unsaturation
- * @param {number}        [options.filter.unsaturation.onlyNonInteger=false] - Non integer unsaturation
+ * @param {boolean}        [options.filter.unsaturation.onlyInteger=false] - Integer unsaturation
+ * @param {boolean}        [options.filter.unsaturation.onlyNonInteger=false] - Non integer unsaturation
  * @param {object}        [options.filter.atoms] - object of atom:{min, max}
@@ -43,9 +45,9 @@ * @param {function}      [options.filter.callback] - a function to filter the MF
  * @param {boolean}       [options.links.filter] We filter all the MF that do not match the '*X'
- * @returns {Array}
+ * @returns {Promise}
  */
 
-module.exports = function generateMFs(keys, options = {}) {
+module.exports = async function generateMFs(keys, options = {}) {
   options = { ...options };
 
-  let { limit = 100000, uniqueMFs = true, estimate = false } = options;
+  let { limit = 100000, uniqueMFs = true, estimate = false, onStep } = options;
 
@@ -126,2 +128,3 @@ options.filterFctVariables = {};
     if (currents[position] < sizes[position]) {
+      if (onStep) await onStep(evolution);
       evolution++;
@@ -128,0 +131,0 @@ appendResult(results, currents, keys, options);

No alert changes

Improved metrics

Total package byte prevSize

20227

increased by4.22%

Lines of code

492

increased by4.68%

Dependency changes

• Updatedmf-finder@^1.2.1