ml-peak-shape-generator - npm Package Compare versions

Comparing version 0.3.0 to 0.4.0

History.md

@@ -0,1 +1,15 @@
+# [0.4.0](https://github.com/cheminfo/ml-peak-shape-generator/compare/v0.3.0...v0.4.0) (2020-03-06)
+
+
+### Bug Fixes
+
+* documentation ([09b4ab8](https://github.com/cheminfo/ml-peak-shape-generator/commit/09b4ab89223f2c603eb76969c81f4c37823b22f8))
+
+
+### Features
+
+* returns data + fwhm ([01483ed](https://github.com/cheminfo/ml-peak-shape-generator/commit/01483ed5d8ec7ae78cd161a4aa77a588f313d86f))
+
+
+
 # [0.3.0](https://github.com/cheminfo/ml-peak-shape-generator/compare/v0.2.0...v0.3.0) (2020-03-02)
@@ -2,0 +16,0 @@

lib/index.js

@@ -12,3 +12,3 @@ 'use strict';
  * @param {number} [options.length = fwhm * factor] - total number of points to calculate
- * @return {Float64Array} - array of Y points
+ * @return {object} - {fwhm, data<Float64Array>}
  */
@@ -29,10 +29,10 @@
 
-  const vector = new Float64Array(length);
+  const data = new Float64Array(length);
   const normalConstant = 1 / Math.sqrt(2 * Math.PI) / sd;
   for (let i = 0; i <= center; i++) {
-    vector[i] =
+    data[i] =
       normalConstant * Math.exp(-(1 / 2) * Math.pow((i - center) / sd, 2));
-    vector[length - 1 - i] = vector[i];
+    data[length - 1 - i] = data[i];
   }
-  return vector;
+  return { data, fwhm };
 }
@@ -46,3 +46,3 @@
  * @param {number} [options.length = fwhm * factor] - total number of points to calculate
- * @return {Float64Array} - array of Y points.
+ * @return {object} - {fwhm, data<Float64Array>}
  */
@@ -57,10 +57,10 @@
   const normalConstant = 1 / Math.PI;
-  const vector = new Float64Array(length);
+  const data = new Float64Array(length);
   for (let i = 0; i <= center; i++) {
-    vector[i] =
+    data[i] =
       (normalConstant * halfWidth) /
       (Math.pow(i - center, 2) + Math.pow(halfWidth, 2));
-    vector[length - 1 - i] = vector[i];
+    data[length - 1 - i] = data[i];
   }
-  return vector;
+  return { data, fwhm };
 }
@@ -75,3 +75,3 @@
  * @param {number} [options.length = fwhm * 3] - total number of points to calculate
- * @return {number}
+ * @return {object} - {fwhm, data<Float64Array>}
  */
@@ -89,14 +89,18 @@
   const gFactor = (1 - mu) * (1 / Math.sqrt(Math.PI) / sigma);
-  const vector = new Float64Array(length);
+  const data = new Float64Array(length);
   for (let i = 0; i <= center; i++) {
-    vector[i] =
+    data[i] =
       lFactor / (4 * Math.pow(i - center, 2) + rootHalfWidth) +
       gFactor * Math.exp(-1 * Math.pow((i - center) / sigma, 2));
-    vector[length - 1 - i] = vector[i];
+    data[length - 1 - i] = data[i];
   }
-  return vector;
+  return { data, fwhm };
 }
 
+const GAUSSIAN = 1;
+const LORENTZIAN = 2;
+const PSEUDO_VOIGT = 3;
+
 /**
- * Calculate a normalized gaussian shape
+ * Generate a shape of the specified kind
  * @param {number} [kind = 1]
@@ -106,9 +110,5 @@ * @param {object} [options = {}]
  * @param {number} [options.factor = 3] - factor of standard deviation to increase the window size, the vector size is 2 * factor * sd
- * @return {Float64Array} - array of Y points
+ * @return {object} - {fwhm, data<Float64Array>}
  */
 
-const GAUSSIAN = 1;
-const LORENTZIAN = 2;
-const PSEUDO_VOIGT = 3;
-
 function getShape(kind = 1, options = {}) {
@@ -115,0 +115,0 @@ if (typeof kind === 'string') kind = getKind(kind);

package.json

 {
   "name": "ml-peak-shape-generator",
-  "version": "0.3.0",
+  "version": "0.4.0",
   "description": "",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

README.md

@@ -19,11 +19,11 @@ # ml-peak-shape-generator
 // It's possible to specify the windows size with factor option
-const gaussianVector = gaussian({factor: 3.5, sd: 500});
+let {data, fwhm} = gaussian({factor: 3.5, sd: 500});
 // or fix the number of points as Full Width at Half Maximum
-const gaussianVector2 = gaussian({factor: 3.5, fwhm: 500});
+let {data, fwhm} = gaussian({factor: 3.5, fwhm: 500});
 
 // It's possible to specify the windows size with factor option
-const lorenzianVector = loretzian({factor: 5, fwhm: 500});
+let {data, fwhm} = loretzian({factor: 5, fwhm: 500});
 
 // It's possible to specify the windows size with factor option
-const pseudoVoigtVector = pseudoVoigt({{factor: 5, fwhm: 500}});
+let {data, fwhm} = pseudoVoigt({{factor: 5, fwhm: 500}});
 ```
@@ -35,3 +35,3 @@
 // If you want to dynamically select a shape you can use the `getShape` method.
-const shape = getShape(LORENTZIAN, {factor: 3.5, sd: 500});
+let {data, fwhm} = getShape(LORENTZIAN, {factor: 3.5, sd: 500});
 
@@ -43,3 +43,3 @@ ```
 
-## [API Documentation](https://cheminfo.github.io/ml-peak-shape-generator/)
+## [API Documentation](https://mljs.github.io/peak-shape-generator/)
 
@@ -52,5 +52,5 @@ ## License
 [npm-url]: https://www.npmjs.com/package/ml-peak-shape-generator
-[ci-image]: https://github.com/cheminfo/ml-peak-shape-generator/workflows/Node.js%20CI/badge.svg?branch=master
-[ci-url]: https://github.com/cheminfo/ml-peak-shape-generator/actions?query=workflow%3A%22Node.js+CI%22
+[ci-image]: https://github.com/mljs/peak-shape-generator/workflows/Node.js%20CI/badge.svg?branch=master
+[ci-url]: https://github.com/mljs/peak-shape-generator/actions?query=workflow%3A%22Node.js+CI%22
 [download-image]: https://img.shields.io/npm/dm/ml-peak-shape-generator.svg
 [download-url]: https://www.npmjs.com/package/ml-peak-shape-generator

src/gaussian.js

@@ -8,3 +8,3 @@ /**
  * @param {number} [options.length = fwhm * factor] - total number of points to calculate
- * @return {Float64Array} - array of Y points
+ * @return {object} - {fwhm, data<Float64Array>}
  */
@@ -25,10 +25,10 @@
 
-  const vector = new Float64Array(length);
+  const data = new Float64Array(length);
   const normalConstant = 1 / Math.sqrt(2 * Math.PI) / sd;
   for (let i = 0; i <= center; i++) {
-    vector[i] =
+    data[i] =
       normalConstant * Math.exp(-(1 / 2) * Math.pow((i - center) / sd, 2));
-    vector[length - 1 - i] = vector[i];
+    data[length - 1 - i] = data[i];
   }
-  return vector;
+  return { data, fwhm };
 }

src/getShape.js

@@ -1,10 +0,1 @@
-/**
- * Calculate a normalized gaussian shape
- * @param {number} [kind = 1]
- * @param {object} [options = {}]
- * @param {number} [options.fwhm = 500] - number of points in Full Width at Half Maximum, Standard deviation will be computed as fwhm / 2 / sqrt(2 ln(2))
- * @param {number} [options.factor = 3] - factor of standard deviation to increase the window size, the vector size is 2 * factor * sd
- * @return {Float64Array} - array of Y points
- */
-
 import { gaussian } from './gaussian';
@@ -18,2 +9,11 @@ import { lorentzian } from './lorentzian';
 
+/**
+ * Generate a shape of the specified kind
+ * @param {number} [kind = 1]
+ * @param {object} [options = {}]
+ * @param {number} [options.fwhm = 500] - number of points in Full Width at Half Maximum, Standard deviation will be computed as fwhm / 2 / sqrt(2 ln(2))
+ * @param {number} [options.factor = 3] - factor of standard deviation to increase the window size, the vector size is 2 * factor * sd
+ * @return {object} - {fwhm, data<Float64Array>}
+ */
+
 export function getShape(kind = 1, options = {}) {
@@ -20,0 +20,0 @@ if (typeof kind === 'string') kind = getKind(kind);

src/lorentzian.js

@@ -7,3 +7,3 @@ /**
  * @param {number} [options.length = fwhm * factor] - total number of points to calculate
- * @return {Float64Array} - array of Y points.
+ * @return {object} - {fwhm, data<Float64Array>}
  */
@@ -18,10 +18,10 @@
   const normalConstant = 1 / Math.PI;
-  const vector = new Float64Array(length);
+  const data = new Float64Array(length);
   for (let i = 0; i <= center; i++) {
-    vector[i] =
+    data[i] =
       (normalConstant * halfWidth) /
       (Math.pow(i - center, 2) + Math.pow(halfWidth, 2));
-    vector[length - 1 - i] = vector[i];
+    data[length - 1 - i] = data[i];
   }
-  return vector;
+  return { data, fwhm };
 }

src/pseudoVoigt.js

@@ -8,3 +8,3 @@ /**
  * @param {number} [options.length = fwhm * 3] - total number of points to calculate
- * @return {number}
+ * @return {object} - {fwhm, data<Float64Array>}
  */
@@ -22,10 +22,10 @@
   const gFactor = (1 - mu) * (1 / Math.sqrt(Math.PI) / sigma);
-  const vector = new Float64Array(length);
+  const data = new Float64Array(length);
   for (let i = 0; i <= center; i++) {
-    vector[i] =
+    data[i] =
       lFactor / (4 * Math.pow(i - center, 2) + rootHalfWidth) +
       gFactor * Math.exp(-1 * Math.pow((i - center) / sigma, 2));
-    vector[length - 1 - i] = vector[i];
+    data[length - 1 - i] = data[i];
   }
-  return vector;
+  return { data, fwhm };
 }

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