spectrum-generator - npm Package Compare versions

Comparing version 4.1.2 to 4.2.0

CHANGELOG.md

 # Changelog
 
+## [4.2.0](https://www.github.com/cheminfo/spectrum-generator/compare/v4.1.2...v4.2.0) (2020-10-15)
+
+
+### Features
+
+* addPeaks accepts options ([e0d3bec](https://www.github.com/cheminfo/spectrum-generator/commit/e0d3bec4c9347b959471ba2cd2917b3251149afe))
+
 ### [4.1.2](https://www.github.com/cheminfo/spectrum-generator/compare/v4.1.1...v4.1.2) (2020-10-12)
@@ -4,0 +11,0 @@

lib/index.js

@@ -90,9 +90,4 @@ 'use strict';
     this.maxPeakHeight = Number.MIN_SAFE_INTEGER;
-    this.shape = mlPeakShapeGenerator.getShape(options.shape.kind, options.shape.options);
-    this.shape.data = normed__default['default'](this.shape.data, {
-      algorithm: 'max',
-    });
-    this.shapeFactor = (this.shape.data.length - 1) / this.shape.fwhm;
-    this.shapeLength = this.shape.data.length;
-    this.shapeHalfLength = Math.floor(this.shape.data.length / 2);
+    this.shape = createShape(options.shape.kind, options.shape.options);
+
     assertNumber(this.from, 'from');
@@ -113,3 +108,3 @@ assertNumber(this.to, 'to');
 
-  addPeaks(peaks) {
+  addPeaks(peaks, options) {
     if (
@@ -130,7 +125,7 @@ !Array.isArray(peaks) &&
       for (const peak of peaks) {
-        this.addPeak(peak);
+        this.addPeak(peak, options);
       }
     } else {
       for (let i = 0; i < peaks.x.length; i++) {
-        this.addPeak([peaks.x[i], peaks.y[i]]);
+        this.addPeak([peaks.x[i], peaks.y[i]], options);
       }
@@ -166,9 +161,14 @@ }
       widthRight,
+      shape: shapeOptions,
     } = options;
 
+    const shape = shapeOptions
+      ? createShape(shapeOptions.kind, shapeOptions.options)
+      : this.shape;
+
     if (!widthLeft) widthLeft = width;
     if (!widthRight) widthRight = width;
 
-    const firstValue = xPosition - (widthLeft / 2) * this.shapeFactor;
-    const lastValue = xPosition + (widthRight / 2) * this.shapeFactor;
+    const firstValue = xPosition - (widthLeft / 2) * this.shape.factor;
+    const lastValue = xPosition + (widthRight / 2) * this.shape.factor;
 
@@ -188,7 +188,5 @@ const firstPoint = Math.max(
       let ratio = ((xPosition - this.data.x[index]) / widthLeft) * 2;
-      let shapeIndex = Math.round(
-        this.shapeHalfLength - (ratio * this.shape.fwhm) / 2,
-      );
-      if (shapeIndex >= 0 && shapeIndex < this.shape.data.length) {
-        this.data.y[index] += this.shape.data[shapeIndex] * intensity;
+      let shapeIndex = Math.round(shape.halfLength - (ratio * shape.fwhm) / 2);
+      if (shapeIndex >= 0 && shapeIndex < shape.data.length) {
+        this.data.y[index] += shape.data[shapeIndex] * intensity;
       }
@@ -200,7 +198,5 @@ }
 
-      let shapeIndex = Math.round(
-        this.shapeHalfLength - (ratio * this.shape.fwhm) / 2,
-      );
-      if (shapeIndex >= 0 && shapeIndex <= this.shape.data.length) {
-        this.data.y[index] += this.shape.data[shapeIndex] * intensity;
+      let shapeIndex = Math.round(shape.halfLength - (ratio * shape.fwhm) / 2);
+      if (shapeIndex >= 0 && shapeIndex <= shape.data.length) {
+        this.data.y[index] += shape.data[shapeIndex] * intensity;
       }
@@ -285,3 +281,16 @@ }
 
+function createShape(kind, options) {
+  let shape = {};
+  let newShape = mlPeakShapeGenerator.getShape(kind, options);
+  shape.data = normed__default['default'](newShape.data, {
+    algorithm: 'max',
+  });
+  shape.fwhm = newShape.fwhm;
+  shape.factor = (newShape.data.length - 1) / newShape.fwhm;
+  shape.length = newShape.data.length;
+  shape.halfLength = Math.floor(newShape.data.length / 2);
+  return shape;
+}
+
 exports.SpectrumGenerator = SpectrumGenerator;
 exports.generateSpectrum = generateSpectrum;

package.json

 {
   "name": "spectrum-generator",
-  "version": "4.1.2",
+  "version": "4.2.0",
   "description": "generate a spectrum from discrete peaks",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

README.md

@@ -88,3 +88,24 @@ # spectrum-generator
 generator.reset();
-generator.addPeak([10, 50]);
+
+generator.addPeak([10, 50], { // customize peaks shape
+  width: 0.1,
+  shape: {
+    kind: 'lorentzian',
+    options: {
+      fwhm: 1000,
+      length: 10001,
+    },
+  }
+});
+
+generator.addPeak([10, 50], { // customize peaks shape
+  width: 0.1,
+  shape: {
+    kind: 'gaussian',
+    options: {
+      fwhm: 1000,
+      length: 10001,
+    },
+  }
+});
 const otherSpectrum = generator.getSpectrum();
@@ -91,0 +112,0 @@ ```

spectrum-generator.d.ts

@@ -136,3 +136,3 @@ export interface SpectrumGeneratorOptions {
    */
-  addPeaks(peaks: number[][] | XYObject[] | Spectrum): this;
+  addPeaks(peaks: number[][] | XYObject[] | Spectrum, options?: PeakOptions): this;
 
@@ -139,0 +139,0 @@ /**

src/index.js

@@ -32,9 +32,4 @@ import normed from 'ml-array-normed';
     this.maxPeakHeight = Number.MIN_SAFE_INTEGER;
-    this.shape = getShape(options.shape.kind, options.shape.options);
-    this.shape.data = normed(this.shape.data, {
-      algorithm: 'max',
-    });
-    this.shapeFactor = (this.shape.data.length - 1) / this.shape.fwhm;
-    this.shapeLength = this.shape.data.length;
-    this.shapeHalfLength = Math.floor(this.shape.data.length / 2);
+    this.shape = createShape(options.shape.kind, options.shape.options);
+
     assertNumber(this.from, 'from');
@@ -55,3 +50,3 @@ assertNumber(this.to, 'to');
 
-  addPeaks(peaks) {
+  addPeaks(peaks, options) {
     if (
@@ -72,7 +67,7 @@ !Array.isArray(peaks) &&
       for (const peak of peaks) {
-        this.addPeak(peak);
+        this.addPeak(peak, options);
       }
     } else {
       for (let i = 0; i < peaks.x.length; i++) {
-        this.addPeak([peaks.x[i], peaks.y[i]]);
+        this.addPeak([peaks.x[i], peaks.y[i]], options);
       }
@@ -108,9 +103,14 @@ }
       widthRight,
+      shape: shapeOptions,
     } = options;
 
+    const shape = shapeOptions
+      ? createShape(shapeOptions.kind, shapeOptions.options)
+      : this.shape;
+
     if (!widthLeft) widthLeft = width;
     if (!widthRight) widthRight = width;
 
-    const firstValue = xPosition - (widthLeft / 2) * this.shapeFactor;
-    const lastValue = xPosition + (widthRight / 2) * this.shapeFactor;
+    const firstValue = xPosition - (widthLeft / 2) * this.shape.factor;
+    const lastValue = xPosition + (widthRight / 2) * this.shape.factor;
 
@@ -130,7 +130,5 @@ const firstPoint = Math.max(
       let ratio = ((xPosition - this.data.x[index]) / widthLeft) * 2;
-      let shapeIndex = Math.round(
-        this.shapeHalfLength - (ratio * this.shape.fwhm) / 2,
-      );
-      if (shapeIndex >= 0 && shapeIndex < this.shape.data.length) {
-        this.data.y[index] += this.shape.data[shapeIndex] * intensity;
+      let shapeIndex = Math.round(shape.halfLength - (ratio * shape.fwhm) / 2);
+      if (shapeIndex >= 0 && shapeIndex < shape.data.length) {
+        this.data.y[index] += shape.data[shapeIndex] * intensity;
       }
@@ -142,7 +140,5 @@ }
 
-      let shapeIndex = Math.round(
-        this.shapeHalfLength - (ratio * this.shape.fwhm) / 2,
-      );
-      if (shapeIndex >= 0 && shapeIndex <= this.shape.data.length) {
-        this.data.y[index] += this.shape.data[shapeIndex] * intensity;
+      let shapeIndex = Math.round(shape.halfLength - (ratio * shape.fwhm) / 2);
+      if (shapeIndex >= 0 && shapeIndex <= shape.data.length) {
+        this.data.y[index] += shape.data[shapeIndex] * intensity;
       }
@@ -226,1 +222,14 @@ }
 }
+
+function createShape(kind, options) {
+  let shape = {};
+  let newShape = getShape(kind, options);
+  shape.data = normed(newShape.data, {
+    algorithm: 'max',
+  });
+  shape.fwhm = newShape.fwhm;
+  shape.factor = (newShape.data.length - 1) / newShape.fwhm;
+  shape.length = newShape.data.length;
+  shape.halfLength = Math.floor(newShape.data.length / 2);
+  return shape;
+}

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Improved metrics

Total package byte prevSize

44010

increased by6.95%

Number of package files

18

increased by5.88%

Lines of code

1141

increased by9.08%

Number of lines in readme file

125

increased by20.19%

No dependency changes