nmr-processing - npm Package Compare versions

Comparing version 2.0.0 to 2.0.1

CHANGELOG.md

 # Changelog
 
+### [2.0.1](https://www.github.com/cheminfo/nmr-processing/compare/v2.0.0...v2.0.1) (2021-07-25)
+
+
+### Bug Fixes
+
+* spectrum generation parameter names ([f86175d](https://www.github.com/cheminfo/nmr-processing/commit/f86175deb66b439043622bc300e5263d0b8e63fc))
+
 ## [2.0.0](https://www.github.com/cheminfo/nmr-processing/compare/v1.5.2...v2.0.0) (2021-07-23)
@@ -4,0 +11,0 @@

package.json

 {
   "name": "nmr-processing",
-  "version": "2.0.0",
+  "version": "2.0.1",
   "description": "",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

src/signals/signalsToXY.js

@@ -11,6 +11,12 @@ import rescale from 'ml-array-rescale';
  * @param {object} [options={}]
- * @param {number} [options.frequency=400] Frequency (in MHz) of the simulated spectrum
  * @param {number} [options.maxValue=1e8] Default height of the simulated spectrum
- * @param {number} [options.maxClusterSize=8] Maximal size of a cluster before dividing the problem. Smaller value increase the speed but reduce the quality
- * @param {object} [options.shape] Shape of the peaks, by default gaussian shape
+ * @param {number} [options.frequency=400] - The frequency in Mhz of the fake spectrometer that records the spectrum.
+ * @param {number} [options.maxClusterSize=8] - Maximum number of atoms on each cluster that can be considered to be simulated together. It affects the the quality and speed of the simulation.
+ * @param {number} [options.lineWidth=1] - The linewidth of the output spectrum, expresed in Hz.
+ * @param {object} [options.shape={}]
+ * @param {string} [options.shape.kind='gaussian'] - kind of shape to generate the spectrum.
+ * @param {object} [options.shape.options={}] - spectrum and shape options. See spectrum-generator for more information about shape options.
+ * @param {number} [options.from=0] - The low limit of the ordinate variable.
+ * @param {number} [options.to=10] - The upper limit of the ordinate variable.
+ * @param {number} [options.nbPoints=16*1024] - Number of points of the output spectrum.
  * @returns  {object} an object of the kind {x:[], y:[]}
@@ -23,8 +29,7 @@ */
       kind: 'gaussian',
-      options: {
-        from: 0,
-        to: 10,
-        nbPoints: 16 * 1024,
-      },
     },
+    from = 0,
+    to = 10,
+    lineWidth = 1,
+    nbPoints = 16 * 1024,
     maxValue = 1e8,
@@ -43,2 +48,6 @@ maxClusterSize = 8,
     frequency,
+    from,
+    to,
+    nbPoints,
+    lineWidth,
     shape,
@@ -45,0 +54,0 @@ });

src/signals/simulation/simulate1D.js

@@ -15,10 +15,10 @@ import binarySearch from 'binary-search';
  * @param {number} [options.frequency=400] - The frequency in Mhz of the fake spectrometer that records the spectrum.
+ * @param {number} [options.maxClusterSize=8] - Maximum number of atoms on each cluster that can be considered to be simulated together. It affects the the quality and speed of the simulation.
  * @param {number} [options.lineWidth=1] - The linewidth of the output spectrum, expresed in Hz.
- * @param {object} options.shape - options for spectrum-generator.
+ * @param {object} [options.shape={}]
  * @param {string} [options.shape.kind='gaussian'] - kind of shape to generate the spectrum.
- * @param {object} options.shape.options - spectrum and shape options. See spectrum-generator for more information about shape options.
+ * @param {object} [options.shape.options={}] - spectrum and shape options. See spectrum-generator for more information about shape options.
  * @param {number} [options.from=0] - The low limit of the ordinate variable.
  * @param {number} [options.to=10] - The upper limit of the ordinate variable.
  * @param {number} [options.nbPoints=16*1024] - Number of points of the output spectrum.
- * @param {number} [options.maxClusterSize=8] - Maximum number of atoms on each cluster that can be considered to be simulated together. It affects the the quality and speed of the simulation.
  * @return {object}
@@ -29,19 +29,21 @@ */
     lineWidth = 1,
-    maxClusterSize = 10,
+    maxClusterSize = 8,
     frequency: frequencyMHz = 400,
+    from = 0,
+    to = 10,
+    nbPoints = 1024,
     shape = {
       kind: 'gaussian',
-      options: {
-        from: 0,
-        to: 10,
-        nbPoints: 1024,
-      },
     },
   } = options;
 
-  let { options: shapeOptions } = shape;
   let peakWidth = lineWidth / frequencyMHz;
 
-  shapeOptions.peakWidthFct = () => peakWidth;
-  let spectrumGenerator = new SpectrumGenerator(shapeOptions);
+  let spectrumGenerator = new SpectrumGenerator({
+    from,
+    to,
+    nbPoints,
+    shape,
+    peakWidthFct: () => peakWidth,
+  });
 
@@ -48,0 +50,0 @@ const chemicalShifts = spinSystem.chemicalShifts.slice();

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Total package byte prevSize

371655

0.37%

Lines of code

13390

0.16%

No dependency changes