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nmr-processing
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nmr-processing - npm Package Compare versions
Comparing version 2.0.0 to 2.0.1
| # 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 @@ |
| { | ||
| "name": "nmr-processing", | ||
| "version": "2.0.0", | ||
| "version": "2.0.1", | ||
| "description": "", | ||
@@ -5,0 +5,0 @@ "main": "lib/index.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 @@ }); |
@@ -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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Improved metrics
- Total package byte prevSize
- increased by0.37%
371655
- Lines of code
- increased by0.16%
13390
No dependency changes