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

Comparing version 0.2.0 to 0.3.0

History.md

@@ -0,1 +1,10 @@
+# [0.3.0](https://github.com/cheminfo/ml-peak-shape-generator/compare/v0.2.0...v0.3.0) (2020-03-02)
+
+
+### Features
+
+* allow to specify final length of array ([e83ab31](https://github.com/cheminfo/ml-peak-shape-generator/commit/e83ab31f59c141b95a9f76d6cee782cd6b70b9a8))
+
+
+
 # [0.2.0](https://github.com/cheminfo/ml-peak-shape-generator/compare/v0.1.0...v0.2.0) (2020-03-02)
@@ -2,0 +11,0 @@

lib/index.js

@@ -10,3 +10,4 @@ 'use strict';
  * @param {number} [options.sd] - Standard deviation, if it's defined fwhm parameter will be ignored.
- * @param {number} [options.factor = 3] - factor to increase window size: nbPoints = fwhm * factor
+ * @param {number} [options.factor = 3] - Number of time to take fwhm to calculate length
+ * @param {number} [options.length = fwhm * factor] - total number of points to calculate
  * @return {Float64Array} - array of Y points
@@ -16,3 +17,3 @@ */
 function gaussian(options = {}) {
-  let { factor = 3, fwhm = 500, sd } = options;
+  let { length, factor = 3, fwhm = 500, sd } = options;
 
@@ -25,7 +26,7 @@ if (sd) {
 
-  const halfWidth = fwhm / 2;
-  const lenGaussian = 2 * parseInt(halfWidth, 10) * factor + (fwhm % 2);
-  const center = (lenGaussian - 1) / 2;
+  if (!length) length = fwhm * factor;
 
-  const vector = new Float64Array(lenGaussian);
+  const center = (length - 1) / 2;
+
+  const vector = new Float64Array(length);
   const normalConstant = 1 / Math.sqrt(2 * Math.PI) / sd;
@@ -35,8 +36,4 @@ for (let i = 0; i <= center; i++) {
       normalConstant * Math.exp(-(1 / 2) * Math.pow((i - center) / sd, 2));
+    vector[length - 1 - i] = vector[i];
   }
-  let limit = fwhm % 2 ? center : center + 1;
-  vector.set(
-    vector.slice(0, parseInt(limit, 10)).reverse(),
-    parseInt(center + 1, 10),
-  );
   return vector;
@@ -49,3 +46,4 @@ }
  * @param {number} [options.fwhm = 500] - number of points in Full Width at Half Maximum.
- * @param {number} [options.factor = 3] - factor to increase window size: nbPoints = fwhm * factor
+ * @param {number} [options.factor = 3] - Number of time to take fwhm to calculate length
+ * @param {number} [options.length = fwhm * factor] - total number of points to calculate
  * @return {Float64Array} - array of Y points.
@@ -55,8 +53,9 @@ */
 function lorentzian(options = {}) {
-  const { factor = 8, fwhm = 1000 } = options;
+  let { length, factor = 3, fwhm = 1000 } = options;
+  if (length === undefined) length = fwhm * factor;
+
   const halfWidth = fwhm / 2;
-  const lenLorentzian = 2 * parseInt(halfWidth, 10) * factor + (fwhm % 2);
-  const center = (lenLorentzian - 1) / 2;
+  const center = (length - 1) / 2;
   const normalConstant = 1 / Math.PI;
-  const vector = new Float64Array(lenLorentzian);
+  const vector = new Float64Array(length);
   for (let i = 0; i <= center; i++) {
@@ -66,8 +65,4 @@ vector[i] =
       (Math.pow(i - center, 2) + Math.pow(halfWidth, 2));
+    vector[length - 1 - i] = vector[i];
   }
-  let limit = fwhm % 2 ? center : center + 1;
-  vector.set(
-    vector.slice(0, parseInt(limit, 10)).reverse(),
-    parseInt(center + 1, 10),
-  );
   return vector;
@@ -81,3 +76,4 @@ }
  * @param {number} [options.mu = 0.5] - fraction of lorentzian contribution.
- * @param {number} [options.factor] - factor to increase window size: nbPoints = fwhm * factor
+ * @param {number} [options.factor = 3] - Number of time to take fwhm to calculate length
+ * @param {number} [options.length = fwhm * 3] - total number of points to calculate
  * @return {number}
@@ -87,7 +83,6 @@ */
 function pseudoVoigt(options = {}) {
-  const { factor = 2, fwhm = 500, mu = 0.5 } = options;
-
+  let { length, factor = 3, fwhm = 1000, mu = 0.5 } = options;
+  if (length === undefined) length = fwhm * factor;
   const halfWidth = fwhm / 2;
-  const lenPVoigt = 2 * parseInt(halfWidth, 10) * factor + (fwhm % 2);
-  const center = (lenPVoigt - 1) / 2;
+  const center = (length - 1) / 2;
   const sigma = fwhm / 2 / Math.sqrt(2 * Math.log(2));
@@ -98,3 +93,3 @@
   const gFactor = (1 - mu) * (1 / Math.sqrt(Math.PI) / sigma);
-  const vector = new Float64Array(lenPVoigt);
+  const vector = new Float64Array(length);
   for (let i = 0; i <= center; i++) {
@@ -104,8 +99,4 @@ vector[i] =
       gFactor * Math.exp(-1 * Math.pow((i - center) / sigma, 2));
+    vector[length - 1 - i] = vector[i];
   }
-  let limit = fwhm % 2 ? center : center + 1;
-  vector.set(
-    vector.slice(0, parseInt(limit, 10)).reverse(),
-    parseInt(center + 1, 10),
-  );
   return vector;
@@ -128,2 +119,3 @@ }
 function getShape(kind = 1, options = {}) {
+  if (typeof kind === 'string') kind = getKind(kind);
   switch (kind) {
@@ -141,2 +133,15 @@ case 1:
 
+function getKind(kind) {
+  switch (kind.toLowerCase().replace(/[^a-z]/g, '')) {
+    case 'gaussian':
+      return GAUSSIAN;
+    case 'lorentzian':
+      return LORENTZIAN;
+    case 'pseudovoigt':
+      return PSEUDO_VOIGT;
+    default:
+      throw new Error(`Unknown kind: ${kind}`);
+  }
+}
+
 exports.GAUSSIAN = GAUSSIAN;
@@ -143,0 +148,0 @@ exports.LORENTZIAN = LORENTZIAN;

package.json

 {
   "name": "ml-peak-shape-generator",
-  "version": "0.2.0",
+  "version": "0.3.0",
   "description": "",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

src/gaussian.js

@@ -6,3 +6,4 @@ /**
  * @param {number} [options.sd] - Standard deviation, if it's defined fwhm parameter will be ignored.
- * @param {number} [options.factor = 3] - factor to increase window size: nbPoints = fwhm * factor
+ * @param {number} [options.factor = 3] - Number of time to take fwhm to calculate length
+ * @param {number} [options.length = fwhm * factor] - total number of points to calculate
  * @return {Float64Array} - array of Y points
@@ -12,3 +13,3 @@ */
 export function gaussian(options = {}) {
-  let { factor = 3, fwhm = 500, sd } = options;
+  let { length, factor = 3, fwhm = 500, sd } = options;
 
@@ -21,7 +22,7 @@ if (sd) {
 
-  const halfWidth = fwhm / 2;
-  const lenGaussian = 2 * parseInt(halfWidth, 10) * factor + (fwhm % 2);
-  const center = (lenGaussian - 1) / 2;
+  if (!length) length = fwhm * factor;
 
-  const vector = new Float64Array(lenGaussian);
+  const center = (length - 1) / 2;
+
+  const vector = new Float64Array(length);
   const normalConstant = 1 / Math.sqrt(2 * Math.PI) / sd;
@@ -31,9 +32,5 @@ for (let i = 0; i <= center; i++) {
       normalConstant * Math.exp(-(1 / 2) * Math.pow((i - center) / sd, 2));
+    vector[length - 1 - i] = vector[i];
   }
-  let limit = fwhm % 2 ? center : center + 1;
-  vector.set(
-    vector.slice(0, parseInt(limit, 10)).reverse(),
-    parseInt(center + 1, 10),
-  );
   return vector;
 }

src/getShape.js

@@ -19,2 +19,3 @@ /**
 export function getShape(kind = 1, options = {}) {
+  if (typeof kind === 'string') kind = getKind(kind);
   switch (kind) {
@@ -31,1 +32,14 @@ case 1:
 }
+
+function getKind(kind) {
+  switch (kind.toLowerCase().replace(/[^a-z]/g, '')) {
+    case 'gaussian':
+      return GAUSSIAN;
+    case 'lorentzian':
+      return LORENTZIAN;
+    case 'pseudovoigt':
+      return PSEUDO_VOIGT;
+    default:
+      throw new Error(`Unknown kind: ${kind}`);
+  }
+}

src/lorentzian.js

@@ -5,3 +5,4 @@ /**
  * @param {number} [options.fwhm = 500] - number of points in Full Width at Half Maximum.
- * @param {number} [options.factor = 3] - factor to increase window size: nbPoints = fwhm * factor
+ * @param {number} [options.factor = 3] - Number of time to take fwhm to calculate length
+ * @param {number} [options.length = fwhm * factor] - total number of points to calculate
  * @return {Float64Array} - array of Y points.
@@ -11,8 +12,9 @@ */
 export function lorentzian(options = {}) {
-  const { factor = 8, fwhm = 1000 } = options;
+  let { length, factor = 3, fwhm = 1000 } = options;
+  if (length === undefined) length = fwhm * factor;
+
   const halfWidth = fwhm / 2;
-  const lenLorentzian = 2 * parseInt(halfWidth, 10) * factor + (fwhm % 2);
-  const center = (lenLorentzian - 1) / 2;
+  const center = (length - 1) / 2;
   const normalConstant = 1 / Math.PI;
-  const vector = new Float64Array(lenLorentzian);
+  const vector = new Float64Array(length);
   for (let i = 0; i <= center; i++) {
@@ -22,9 +24,5 @@ vector[i] =
       (Math.pow(i - center, 2) + Math.pow(halfWidth, 2));
+    vector[length - 1 - i] = vector[i];
   }
-  let limit = fwhm % 2 ? center : center + 1;
-  vector.set(
-    vector.slice(0, parseInt(limit, 10)).reverse(),
-    parseInt(center + 1, 10),
-  );
   return vector;
 }

src/pseudoVoigt.js

@@ -6,3 +6,4 @@ /**
  * @param {number} [options.mu = 0.5] - fraction of lorentzian contribution.
- * @param {number} [options.factor] - factor to increase window size: nbPoints = fwhm * factor
+ * @param {number} [options.factor = 3] - Number of time to take fwhm to calculate length
+ * @param {number} [options.length = fwhm * 3] - total number of points to calculate
  * @return {number}
@@ -12,7 +13,6 @@ */
 export function pseudoVoigt(options = {}) {
-  const { factor = 2, fwhm = 500, mu = 0.5 } = options;
-
+  let { length, factor = 3, fwhm = 1000, mu = 0.5 } = options;
+  if (length === undefined) length = fwhm * factor;
   const halfWidth = fwhm / 2;
-  const lenPVoigt = 2 * parseInt(halfWidth, 10) * factor + (fwhm % 2);
-  const center = (lenPVoigt - 1) / 2;
+  const center = (length - 1) / 2;
   const sigma = fwhm / 2 / Math.sqrt(2 * Math.log(2));
@@ -23,3 +23,3 @@
   const gFactor = (1 - mu) * (1 / Math.sqrt(Math.PI) / sigma);
-  const vector = new Float64Array(lenPVoigt);
+  const vector = new Float64Array(length);
   for (let i = 0; i <= center; i++) {
@@ -29,9 +29,5 @@ vector[i] =
       gFactor * Math.exp(-1 * Math.pow((i - center) / sigma, 2));
+    vector[length - 1 - i] = vector[i];
   }
-  let limit = fwhm % 2 ? center : center + 1;
-  vector.set(
-    vector.slice(0, parseInt(limit, 10)).reverse(),
-    parseInt(center + 1, 10),
-  );
   return vector;
 }

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Total package byte prevSize

14525

increased by4.14%

Lines of code

242

increased by2.54%

No dependency changes