multiplet-analysis - npm Package Compare versions

Comparing version 2.1.4 to 2.1.5

lib/index.js

@@ -514,12 +514,5 @@ 'use strict';
   if (correctVerticalOffset) {
-    let minValue = Number.MAX_SAFE_INTEGER;
-    for (let index = 0; index < y.length; index++) {
-      if (minValue > y[index]) {
-        minValue = y[index];
-      }
-    }
+    const minValue = mlSpectraProcessing.xMinValue(y);
     if (minValue > 0) {
-      for (let index = 0; index < y.length; index++) {
-        y[index] -= minValue;
-      }
+      y = mlSpectraProcessing.xSubtract(y, minValue);
     }
@@ -550,16 +543,2 @@ }
 
-  [spectrum, scale] = removeShift(spectrum, scale, 95);
-  if (checkSymmetryFirst) {
-    let symFactor = getSymFactor(spectrum);
-    if (symFactor < 0.98) {
-      let maxAmplitudePosition = mlSpectraProcessing.xyMaxYPoint({ x: scale, y: spectrum });
-      return {
-        chemShift: scale[maxAmplitudePosition.index],
-        js: [],
-      };
-    } else {
-      spectrum = symmetrize(spectrum);
-    }
-  }
-
   let incrementForSpeed = 1;
@@ -575,2 +554,25 @@ let curIncrementForSpeed;
   let minTestedPt = Math.trunc(minTestedJ / resolutionHz) - incrementForSpeed;
+
+  [spectrum, scale] = removeShift(spectrum, scale, 95);
+  if (checkSymmetryFirst) {
+    let symFactor = getSymFactor(spectrum);
+    if (symFactor < 0.98) {
+      let maxAmplitudePosition = mlSpectraProcessing.xyMaxYPoint({ x: scale, y: spectrum });
+
+      result.chemShift = scale[maxAmplitudePosition.index];
+      let jStarArray = mlSpectraProcessing.xSequentialFillFromStep({
+        from: 0,
+        step: resolutionHz,
+        size: maxTestedPt,
+      });
+      let scalProd = new Float64Array(maxTestedPt).fill(-1);
+      for (let jStar = 0; jStar < minTestedPt + incrementForSpeed; jStar++) {
+        scalProd[jStar] = 0;
+      }
+      appendDebug(scale, spectrum, jStarArray, scalProd, null, result);
+      return result;
+    } else {
+      spectrum = symmetrize(spectrum);
+    }
+  }
   // will find center of symmetry of the multiplet
@@ -577,0 +579,0 @@ // add zeroes as to make it symetrical if requested... and needed

multiplet-analysis.d.ts

 import { DataXY } from 'cheminfo-types';
+export interface AnalizeMultipletOptions {
+  /**
+   * @default 400
+   */
+  frequency?: number;
+  /**
+   * @default false
+   */
+  debug?: boolean;
+  /**
+   * @default 20
+   */
+  maxTestedJ?: number;
+  /**
+   * @default 1
+   */
+  minTestedJ?: number;
+  /**
+   * @default false
+   */
+  checkSymmetryFirst?: boolean;
+  /**
+   * @default 0.01
+   */
+  minimalResolution?: number;
+  /**
+   * @default true
+   */
+  correctVerticalOffset?: boolean;
+  /**
+   * @default true
+   */
+  makeShortCutForSpeed?: boolean;
+  /**
+   * @default 0.9
+   */
+  critFoundJ?: number;
+  /**
+   * @default 1
+   */
+  sign?: number;
+  /**
+   * @default true
+   */
+  chopTail?: boolean;
+  /**
+   * @default 0.5
+   */
+  multiplicity?: number;
+  /**
+   * @default false
+   */
+  symmetrizeEachStep?: boolean;
+  /**
+   * @default false
+   */
+  takeBestPartMultiplet?: boolean;
+  /**
+   * @default 0
+   */
+  addPhaseInterpolation?: number;
+  /**
+   * @default 0
+   */
+  forceFirstDeconvolutionToThisValue?: number;
+  /**
+   * @default 0
+   */
+  appliedPhaseCorrectionType?: number;
+  /**
+   * @default true
+   */
+  decreasingJvalues?: boolean;
+  /**
+   * @default 2
+   */
+  jumpUpAfterFoundValue?: number;
+}
 
-declare module 'multiplet-analysis' {
-  export interface AnalizeMultipletOptions {
-    /**
-     * @default 400
-     */
-    frequency?: number;
-    /**
-     * @default false
-     */
-    debug?: boolean;
-    /**
-     * @default 20
-     */
-    maxTestedJ?: number;
-    /**
-     * @default 1
-     */
-    minTestedJ?: number;
-    /**
-     * @default false
-     */
-    checkSymmetryFirst?: boolean;
-    /**
-     * @default 0.01
-     */
-    minimalResolution?: number;
-    /**
-     * @default true
-     */
-    correctVerticalOffset?: boolean;
-    /**
-     * @default true
-     */
-    makeShortCutForSpeed?: boolean;
-    /**
-     * @default 0.9
-     */
-    critFoundJ?: number;
-    /**
-     * @default 1
-     */
-    sign?: number;
-    /**
-     * @default true
-     */
-    chopTail?: boolean;
-    /**
-     * @default 0.5
-     */
-    multiplicity?: number;
-    /**
-     * @default false
-     */
-    symmetrizeEachStep?: boolean;
-    /**
-     * @default false
-     */
-    takeBestPartMultiplet?: boolean;
-    /**
-     * @default 0
-     */
-    addPhaseInterpolation?: number;
-    /**
-     * @default 0
-     */
-    forceFirstDeconvolutionToThisValue?: number;
-    /**
-     * @default 0
-     */
-    appliedPhaseCorrectionType?: number;
-    /**
-     * @default true
-     */
-    decreasingJvalues?: boolean;
-    /**
-     * @default 2
-     */
-    jumpUpAfterFoundValue?: number;
-  }
+export function analyseMultiplet(
+  data: DataXY,
+  options?: AnalizeMultipletOptions,
+);
 
-  export function analyseMultiplet(
-    data: DataXY,
-    options?: AnalizeMultipletOptions,
-  );
-}
+declare module 'multiplet-analysis' {}

package.json

 {
   "name": "multiplet-analysis",
-  "version": "2.1.4",
+  "version": "2.1.5",
   "description": "Extract coupling constants from a complex NMR multiiplet",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

src/index.js

@@ -8,3 +8,9 @@ /**
 
-import { nextPowerOfTwo, xyMaxYPoint } from 'ml-spectra-processing';
+import {
+  nextPowerOfTwo,
+  xMinValue,
+  xSequentialFillFromStep,
+  xSubtract,
+  xyMaxYPoint,
+} from 'ml-spectra-processing';
 
@@ -67,12 +73,5 @@ import { appendDebug } from './appendDebug';
   if (correctVerticalOffset) {
-    let minValue = Number.MAX_SAFE_INTEGER;
-    for (let index = 0; index < y.length; index++) {
-      if (minValue > y[index]) {
-        minValue = y[index];
-      }
-    }
+    const minValue = xMinValue(y);
     if (minValue > 0) {
-      for (let index = 0; index < y.length; index++) {
-        y[index] -= minValue;
-      }
+      y = xSubtract(y, minValue);
     }
@@ -103,16 +102,2 @@ }
 
-  [spectrum, scale] = removeShift(spectrum, scale, 95);
-  if (checkSymmetryFirst) {
-    let symFactor = getSymFactor(spectrum);
-    if (symFactor < 0.98) {
-      let maxAmplitudePosition = xyMaxYPoint({ x: scale, y: spectrum });
-      return {
-        chemShift: scale[maxAmplitudePosition.index],
-        js: [],
-      };
-    } else {
-      spectrum = symmetrize(spectrum);
-    }
-  }
-
   let incrementForSpeed = 1;
@@ -128,2 +113,25 @@ let curIncrementForSpeed;
   let minTestedPt = Math.trunc(minTestedJ / resolutionHz) - incrementForSpeed;
+
+  [spectrum, scale] = removeShift(spectrum, scale, 95);
+  if (checkSymmetryFirst) {
+    let symFactor = getSymFactor(spectrum);
+    if (symFactor < 0.98) {
+      let maxAmplitudePosition = xyMaxYPoint({ x: scale, y: spectrum });
+
+      result.chemShift = scale[maxAmplitudePosition.index];
+      let jStarArray = xSequentialFillFromStep({
+        from: 0,
+        step: resolutionHz,
+        size: maxTestedPt,
+      });
+      let scalProd = new Float64Array(maxTestedPt).fill(-1);
+      for (let jStar = 0; jStar < minTestedPt + incrementForSpeed; jStar++) {
+        scalProd[jStar] = 0;
+      }
+      appendDebug(scale, spectrum, jStarArray, scalProd, null, result);
+      return result;
+    } else {
+      spectrum = symmetrize(spectrum);
+    }
+  }
   // will find center of symmetry of the multiplet
@@ -130,0 +138,0 @@ // add zeroes as to make it symetrical if requested... and needed

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Improved metrics

Total package byte prevSize

63050

increased by0.47%

Lines of code

1816

increased by0.39%

No dependency changes