ml-spectra-fitting - npm Package Compare versions

Comparing version 3.0.3 to 3.0.4

lib/index.js

@@ -7,3 +7,3 @@ 'use strict';
 var mlPeakShapeGenerator = require('ml-peak-shape-generator');
-var LM = require('ml-levenberg-marquardt');
+var mlLevenbergMarquardt = require('ml-levenberg-marquardt');
 
@@ -13,3 +13,2 @@ function _interopDefaultLegacy (e) { return e && typeof e === 'object' && 'default' in e ? e : { 'default': e }; }
 var getMaxValue__default = /*#__PURE__*/_interopDefaultLegacy(getMaxValue);
-var LM__default = /*#__PURE__*/_interopDefaultLegacy(LM);
 
@@ -113,3 +112,3 @@ /**
 
-function checkInput(data, peaks, options) {
+function checkInput(data, peakList, options) {
   let {
@@ -122,2 +121,4 @@ shape = { kind: 'gaussian' },
 
+  let peaks = JSON.parse(JSON.stringify(peakList));
+
   if (typeof shape.kind !== 'string') {
@@ -269,3 +270,3 @@ throw new Error('kind should be a string');
       return {
-        algorithm: LM__default["default"],
+        algorithm: mlLevenbergMarquardt.levenbergMarquardt,
         optimizationOptions: checkOptions(kind, options),
@@ -303,13 +304,2 @@ };
 
-// const STATE_INIT = 0;
-// const STATE_MIN = 1;
-// const STATE_MAX = 2;
-// const STATE_GRADIENT_DIFFERENCE = 3;
-
-// const X = 0;
-// const Y = 1;
-// const WIDTH = 2;
-// const MU = 3;
-
-// const keys = ['x', 'y', 'width', 'mu'];
 /**
@@ -316,0 +306,0 @@ * Fits a set of points to the sum of a set of bell functions.

package.json

 {
   "name": "ml-spectra-fitting",
-  "version": "3.0.3",
+  "version": "3.0.4",
   "description": "Fit spectra using gaussian or lorentzian",
@@ -48,19 +48,19 @@ "main": "lib/index.js",
   "devDependencies": {
-    "@babel/plugin-transform-modules-commonjs": "^7.16.0",
-    "@types/jest": "^27.0.3",
+    "@babel/plugin-transform-modules-commonjs": "^7.16.8",
+    "@types/jest": "^27.4.0",
     "cheminfo-build": "^1.1.11",
-    "eslint": "^8.3.0",
+    "eslint": "^8.7.0",
     "eslint-config-cheminfo": "^7.2.1",
     "esm": "^3.2.25",
-    "jest": "^27.3.1",
-    "prettier": "^2.5.0",
-    "rollup": "^2.60.1",
+    "jest": "^27.4.7",
+    "prettier": "^2.5.1",
+    "rollup": "^2.66.0",
     "spectrum-generator": "^6.0.2"
   },
   "dependencies": {
-    "cheminfo-types": "^0.8.0",
-    "ml-array-max": "^1.2.3",
-    "ml-levenberg-marquardt": "^3.1.1",
+    "cheminfo-types": "^0.9.1",
+    "ml-array-max": "^1.2.4",
+    "ml-levenberg-marquardt": "^4.0.0",
     "ml-peak-shape-generator": "^4.0.1"
   }
 }

src/__tests__/optimize.test.js

@@ -17,10 +17,10 @@ import { optimize } from '../index';
     let yData = sumOfLorentzians(pTrue);
-    let result = optimize(
-      { x, y: x.map((i) => yData(i)) },
-      [
-        { x: -0.5, y: 0.0009, fwhm: (xFactor * nbPoints) / 8 },
-        { x: 0.52, y: 0.0009, fwhm: (xFactor * nbPoints) / 8 },
-      ],
-      { shape: { kind: 'lorentzian' } },
-    );
+    let peakList = [
+      { x: -0.5, y: 0.0009, fwhm: (xFactor * nbPoints) / 8 },
+      { x: 0.52, y: 0.0009, fwhm: (xFactor * nbPoints) / 8 },
+    ];
+    let result = optimize({ x, y: x.map((i) => yData(i)) }, peakList, {
+      shape: { kind: 'lorentzian' },
+    });
+
     let nL = pTrue.length / 3;
@@ -32,2 +32,6 @@ for (let i = 0; i < nL; i++) {
       expect(pFit.fwhm).toBeCloseTo(pTrue[i + nL * 2], 2);
+      expect(peakList).toStrictEqual([
+        { x: -0.5, y: 0.0009, fwhm: (xFactor * nbPoints) / 8 },
+        { x: 0.52, y: 0.0009, fwhm: (xFactor * nbPoints) / 8 },
+      ]);
     }
@@ -34,0 +38,0 @@ });

src/index.js

 import { checkInput } from './util/checkInput';
 import { selectMethod } from './util/selectMethod';
 
-// const STATE_INIT = 0;
-// const STATE_MIN = 1;
-// const STATE_MAX = 2;
-// const STATE_GRADIENT_DIFFERENCE = 3;
-
-// const X = 0;
-// const Y = 1;
-// const WIDTH = 2;
-// const MU = 3;
-
-// const keys = ['x', 'y', 'width', 'mu'];
 /**
@@ -16,0 +5,0 @@ * Fits a set of points to the sum of a set of bell functions.

src/util/checkInput.js

@@ -9,3 +9,3 @@ import getMaxValue from 'ml-array-max';
 
-export function checkInput(data, peaks, options) {
+export function checkInput(data, peakList, options) {
   let {
@@ -18,2 +18,4 @@ shape = { kind: 'gaussian' },
 
+  let peaks = JSON.parse(JSON.stringify(peakList));
+
   if (typeof shape.kind !== 'string') {
@@ -20,0 +22,0 @@ throw new Error('kind should be a string');

src/util/selectMethod.js

@@ -1,2 +0,2 @@
-import LM from 'ml-levenberg-marquardt';
+import { levenbergMarquardt } from 'ml-levenberg-marquardt';
 
@@ -11,3 +11,3 @@ const LEVENBERG_MARQUARDT = 1;
       return {
-        algorithm: LM,
+        algorithm: levenbergMarquardt,
         optimizationOptions: checkOptions(kind, options),
@@ -14,0 +14,0 @@ };

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Worsened metrics

Total package byte prevSize

40051

decreased by-0.35%

Lines of code

864

decreased by-1.59%

Dependency changes

• + Addedcheminfo-types@0.9.1(transitive)

• + Addedml-levenberg-marquardt@4.1.3(transitive)

• - Removedcheminfo-types@0.8.0(transitive)

• - Removedis-any-array@1.0.1(transitive)

• - Removedml-levenberg-marquardt@3.1.1(transitive)

• Updatedcheminfo-types@^0.9.1

• Updatedml-array-max@^1.2.4

• Updatedml-levenberg-marquardt@^4.0.0