spectrum-generator - npm Package Compare versions

Comparing version 4.0.0 to 4.0.1

History.md

@@ -0,1 +1,12 @@
+## [4.0.1](https://github.com/cheminfo/spectrum-generator/compare/v4.0.0...v4.0.1) (2020-04-18)
+
+
+### Bug Fixes
+
+* example SpectrumGenerator ([cf49ce1](https://github.com/cheminfo/spectrum-generator/commit/cf49ce1db859e542bb6324006ed338546b4d390f))
+* examples ([4a8289b](https://github.com/cheminfo/spectrum-generator/commit/4a8289bafc894d27158c7c4bbadc0d74f1c84206))
+* rouding problem in spectrum generation yield to zero values ([fcb1521](https://github.com/cheminfo/spectrum-generator/commit/fcb1521014441290b345d758412c9922f714a156))
+
+
+
 # [4.0.0](https://github.com/cheminfo/spectrum-generator/compare/v3.2.2...v4.0.0) (2020-03-18)
@@ -2,0 +13,0 @@

lib/index.js

@@ -159,4 +159,3 @@ 'use strict';
     );
-    const middlePoint = (xPosition - this.from) / this.interval;
-
+    const middlePoint = Math.round((xPosition - this.from) / this.interval);
     // PEAK SHAPE MAY BE ASYMMETRC (widthLeft and widthRight) !
@@ -169,4 +168,3 @@ // we calculate the left part of the shape
       );
-
-      if (shapeIndex >= 0 && shapeIndex < this.shapeHalfLength) {
+      if (shapeIndex >= 0 && shapeIndex <= this.shapeHalfLength) {
         this.data.y[index] += this.shape.data[shapeIndex] * intensity;
@@ -176,3 +174,3 @@ }
     // we calculate the right part of the gaussian
-    for (let index = Math.ceil(middlePoint); index <= lastPoint; index++) {
+    for (let index = middlePoint; index <= lastPoint; index++) {
       let ratio = ((this.data.x[index] - xPosition) / widthRight) * 2;
@@ -179,0 +177,0 @@

package.json

 {
   "name": "spectrum-generator",
-  "version": "4.0.0",
+  "version": "4.0.1",
   "description": "generate a spectrum from discrete peaks",
@@ -42,20 +42,20 @@ "main": "lib/index.js",
   "devDependencies": {
-    "@babel/plugin-transform-modules-commonjs": "^7.8.3",
-    "@types/jest": "^25.1.4",
+    "@babel/plugin-transform-modules-commonjs": "^7.9.0",
+    "@types/jest": "^25.2.1",
     "cheminfo-build": "^1.1.0",
     "convert-to-jcamp": "^2.0.1",
     "eslint": "^6.8.0",
-    "eslint-config-cheminfo": "^2.0.4",
-    "eslint-plugin-import": "^2.20.1",
+    "eslint-config-cheminfo": "^3.0.0",
+    "eslint-plugin-import": "^2.20.2",
     "eslint-plugin-jest": "^23.8.2",
-    "eslint-plugin-prettier": "^3.1.2",
+    "eslint-plugin-prettier": "^3.1.3",
     "esm": "^3.2.25",
-    "jest": "^25.1.0",
-    "ml-spectra-processing": "^2.0.1",
-    "prettier": "^1.19.1",
-    "rollup": "^2.0.6"
+    "jest": "^25.3.0",
+    "ml-spectra-processing": "^2.2.0",
+    "prettier": "^2.0.4",
+    "rollup": "^2.6.1"
   },
   "dependencies": {
     "d3-random": "^2.1.0",
-    "ml-array-normed": "^1.1.0",
+    "ml-array-normed": "^1.3.1",
     "ml-peak-shape-generator": "^0.4.0",
@@ -62,0 +62,0 @@ "ml-xsadd": "2.0.0"

spectrum-generator.d.ts

@@ -119,2 +119,3 @@ export interface SpectrumGeneratorOptions {
    *  nbPoints: 101,
+   *  peakWidthFct: (x) => 1 + 3 * x / 1000 },
    *  noise: {
@@ -121,0 +122,0 @@ *    percent: 10,

src/__tests__/SpectrumGenerator.test.js

@@ -52,3 +52,7 @@ /* eslint-disable jest/expect-expect */
     const spectrum = generator.getSpectrum();
-    expect(spectrum).toMatchSnapshot();
+
+    const sumX = spectrum.x.reduce((previous, value) => previous + value);
+    const sumY = spectrum.y.reduce((previous, value) => previous + value);
+    expect(sumX).toBe(10050);
+    expect(sumY).toBeCloseTo(4257.612704089137, 4);
   });
@@ -144,3 +148,7 @@
     const spectrum = generator.getSpectrum({ threshold: 0.001 });
-    expect(spectrum).toMatchSnapshot();
+
+    const sumX = spectrum.x.reduce((previous, value) => previous + value);
+    const sumY = spectrum.y.reduce((previous, value) => previous + value);
+    expect(sumX).toBeCloseTo(5028, 4);
+    expect(sumY).toBeCloseTo(265.9928557821358, 4);
   });
@@ -147,0 +155,0 @@

src/index.js

@@ -104,4 +104,3 @@ import normed from 'ml-array-normed';
     );
-    const middlePoint = (xPosition - this.from) / this.interval;
-
+    const middlePoint = Math.round((xPosition - this.from) / this.interval);
     // PEAK SHAPE MAY BE ASYMMETRC (widthLeft and widthRight) !
@@ -114,4 +113,3 @@ // we calculate the left part of the shape
       );
-
-      if (shapeIndex >= 0 && shapeIndex < this.shapeHalfLength) {
+      if (shapeIndex >= 0 && shapeIndex <= this.shapeHalfLength) {
         this.data.y[index] += this.shape.data[shapeIndex] * intensity;
@@ -121,3 +119,3 @@ }
     // we calculate the right part of the gaussian
-    for (let index = Math.ceil(middlePoint); index <= lastPoint; index++) {
+    for (let index = middlePoint; index <= lastPoint; index++) {
       let ratio = ((this.data.x[index] - xPosition) / widthRight) * 2;
@@ -124,0 +122,0 @@

New alerts

License Policy Violation

License

This package is not allowed per your license policy. Review the package's license to ensure compliance.

Found 1 instance in 1 package

Fixed alerts

License Policy Violation

License

This package is not allowed per your license policy. Review the package's license to ensure compliance.

Found 1 instance in 1 package

Improved metrics

Lines of code

991

increased by2.27%

Worsened metrics

Total package byte prevSize

37929

decreased by-20.27%

Dependency changes

• Updatedml-array-normed@^1.3.1