nmr-simulation
Advanced tools
Comparing version 1.0.9 to 1.0.10
{ | ||
"name": "nmr-simulation", | ||
"version": "1.0.9", | ||
"version": "1.0.10", | ||
"description": "Simulate NMR spectra from spin systems", | ||
"main": "src/index.js", | ||
"main": "lib/index.js", | ||
"module": "src/index.js", | ||
"files": [ | ||
@@ -36,4 +37,4 @@ "src" | ||
"devDependencies": { | ||
"nmr-predictor": "^1.1.2" | ||
"nmr-predictor": "^1.1.3" | ||
} | ||
} |
@@ -1,5 +0,3 @@ | ||
'use strict'; | ||
exports.SpinSystem = require('./SpinSystem'); | ||
exports.simulate1D = require('./simulate1D'); | ||
exports.simulate2D = require('./simulate2D'); | ||
export {default as SpinSystem} from './SpinSystem'; | ||
export {default as simulate1D} from './simulate1D'; | ||
export {default as simulate2D} from './simulate2D'; |
@@ -1,5 +0,3 @@ | ||
'use strict'; | ||
import SparseMatrix from 'ml-sparse-matrix'; | ||
const SparseMatrix = require('ml-sparse-matrix'); | ||
function createPauli(mult) { | ||
@@ -36,7 +34,5 @@ const spin = (mult - 1) / 2; | ||
function getPauli(mult) { | ||
export default function getPauli(mult) { | ||
if (mult === 2) return pauli2; | ||
else return createPauli(mult); | ||
} | ||
module.exports = getPauli; |
@@ -1,13 +0,11 @@ | ||
'use strict'; | ||
import Matrix from 'ml-matrix'; | ||
import SparseMatrix from 'ml-sparse-matrix'; | ||
import binarySearch from 'binary-search'; | ||
import {asc as sortAsc} from 'num-sort'; | ||
const Matrix = require('ml-matrix'); | ||
const SparseMatrix = require('ml-sparse-matrix'); | ||
const binarySearch = require('binary-search'); | ||
const sortAsc = require('num-sort').asc; | ||
import getPauli from './pauli'; | ||
const getPauli = require('./pauli'); | ||
const smallValue = 1e-2; | ||
function simulate1d(spinSystem, options) { | ||
export default function simulate1d(spinSystem, options) { | ||
var i, j; | ||
@@ -295,3 +293,1 @@ const { | ||
} | ||
module.exports = simulate1d; |
@@ -1,5 +0,3 @@ | ||
'use strict'; | ||
import Matrix from 'ml-matrix'; | ||
const Matrix = require('ml-matrix'); | ||
let defOptions = { | ||
@@ -10,3 +8,3 @@ H: {frequency: 400, lineWidth: 10}, | ||
function simule2DNmrSpectrum(table, options) { | ||
export default function simule2DNmrSpectrum(table, options) { | ||
var i; | ||
@@ -92,4 +90,1 @@ const fromLabel = table[0].fromAtomLabel; | ||
} | ||
module.exports = simule2DNmrSpectrum; |
@@ -1,9 +0,7 @@ | ||
'use strict'; | ||
import Matrix from 'ml-matrix'; | ||
import newArray from 'new-array'; | ||
import simpleClustering from 'ml-simple-clustering'; | ||
import hlClust from 'ml-hclust'; | ||
const Matrix = require('ml-matrix'); | ||
const newArray = require('new-array'); | ||
const simpleClustering = require('ml-simple-clustering'); | ||
const hlClust = require('ml-hclust'); | ||
class SpinSystem { | ||
export default class SpinSystem { | ||
constructor(chemicalShifts, couplingConstants, multiplicity) { | ||
@@ -281,3 +279,1 @@ this.chemicalShifts = chemicalShifts; | ||
} | ||
module.exports = SpinSystem; |
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Found 1 instance in 1 package
License Policy Violation
LicenseThis package is not allowed per your license policy. Review the package's license to ensure compliance.
Found 1 instance in 1 package
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