multiplet-analysis - npm Package Compare versions

Comparing version 0.2.0 to 0.3.0

History.md

@@ -0,1 +1,5 @@
+# [0.3.0](https://github.com/cheminfo/multiplet-analysis/compare/v0.2.0...v0.3.0) (2020-09-11)
+
+
+
 # [0.2.0](https://github.com/cheminfo/multiplet-analysis/compare/v0.1.0...v0.2.0) (2020-07-27)
@@ -2,0 +6,0 @@

lib/index.js

@@ -5,7 +5,9 @@ 'use strict';
 
-function _interopDefault (ex) { return (ex && (typeof ex === 'object') && 'default' in ex) ? ex['default'] : ex; }
-
-var maxY = _interopDefault(require('ml-array-xy-max-y'));
+var maxY = require('ml-array-xy-max-y');
 var fftJs = require('fft-js');
 
+function _interopDefaultLegacy (e) { return e && typeof e === 'object' && 'default' in e ? e : { 'default': e }; }
+
+var maxY__default = /*#__PURE__*/_interopDefaultLegacy(maxY);
+
 function appendDebug(
@@ -255,3 +257,43 @@ xin,
 
-function measureSymShift(y) {
+function measureSymShift(y, options) {
+  let minimalIntegralKeptInMultiplet = 90.0;
+  if (options !== undefined) {
+    minimalIntegralKeptInMultiplet = options;
+  }
+  // set boundaries for integration (avoid chopping too much of the multiplet)
+  let integral = new Float64Array(y.length);
+  integral[0] = Math.abs(y[0]);
+  for (let i = 1; i < y.length; i++) {
+    integral[i] = integral[i - 1] + Math.abs(y[i]);
+  }
+  let finishingLeftPoint = y.length / 2;
+  let finishingRightPoint = y.length / 2;
+  // console.log(y);
+  // console.log(integral);
+
+  for (let i = 1; i < y.length / 2; i++) {
+    if (
+      (integral[integral.length - 1] - integral[i - 1]) /
+        integral[integral.length - 1] <
+      minimalIntegralKeptInMultiplet / 100.0
+    ) {
+      finishingLeftPoint = i;
+      //   console.log( " 1<< " + finishingLeftPoint);
+
+      break;
+    }
+  }
+  for (let i = 1; i < y.length / 2; i++) {
+    if (
+      integral[integral.length - i - 1] / integral[integral.length - 1] <
+      minimalIntegralKeptInMultiplet / 100.0
+    ) {
+      finishingRightPoint = i;
+      //      console.log( " 2>>" + finishingRightPoint);
+
+      break;
+    }
+  }
+  //startingLeftFirstPoint = 1; ////////////////////////////////
+  //startingRightFirstPoint = 1; ////////////////////////////////
   let scalarProductReference;
@@ -261,5 +303,11 @@ let scalarProductNewValue;
   scalarProductReference = scalarProduct(y, y, -1, 1);
+  //  console.log("=========");
+  //    console.log(0 + "  " + scalarProductReference);
+
+  // set boudaries of search keep 90% of spectrum
   // search left...
-  for (let i = 1; i < y.length / 2; i++) {
+  for (let i = 1; i < finishingLeftPoint; i++) {
     scalarProductNewValue = scalarProduct(y, y, -1, 1, i, y.length);
+    //   console.log(i + "  " + scalarProductNewValue);
+
     if (scalarProductNewValue > scalarProductReference) {
@@ -270,4 +318,6 @@ scalarProductReference = scalarProductNewValue;
   }
-  for (let i = 1; i < y.length / 2; i++) {
+  for (let i = 1; i < finishingRightPoint; i++) {
     scalarProductNewValue = scalarProduct(y, y, -1, 1, 0, y.length - i);
+    // console.log(-i + "  " + scalarProductNewValue);
+
     if (scalarProductNewValue > scalarProductReference) {
@@ -752,3 +802,3 @@ scalarProductReference = scalarProductNewValue;
 
-  let maxAmplitudePosition = maxY({ x: scale, y: spectrum });
+  let maxAmplitudePosition = maxY__default['default']({ x: scale, y: spectrum });
   result.chemShift = scale[maxAmplitudePosition.index];
@@ -755,0 +805,0 @@ return result;

package.json

 {
   "name": "multiplet-analysis",
-  "version": "0.2.0",
+  "version": "0.3.0",
   "description": "",
@@ -5,0 +5,0 @@ "main": "lib/index.js",

README.md

@@ -31,2 +31,3 @@ # multiplet-analysis
 node -r esm examples/dd-exp.js; # to simulate from a user-defined spin system
+node -r esm examples/asymDoublet.js; # to simulate from a user-defined spin system
 ```
@@ -33,0 +34,0 @@

src/measureSymShift.js

 import { scalarProduct } from './scalarProduct';
 
-export function measureSymShift(y) {
+export function measureSymShift(y, options) {
+  let minimalIntegralKeptInMultiplet = 90.0;
+  if (options !== undefined) {
+    minimalIntegralKeptInMultiplet = options;
+  }
+  // set boundaries for integration (avoid chopping too much of the multiplet)
+  let integral = new Float64Array(y.length);
+  integral[0] = Math.abs(y[0]);
+  for (let i = 1; i < y.length; i++) {
+    integral[i] = integral[i - 1] + Math.abs(y[i]);
+  }
+  let finishingLeftPoint = y.length / 2;
+  let finishingRightPoint = y.length / 2;
+  // console.log(y);
+  // console.log(integral);
+
+  for (let i = 1; i < y.length / 2; i++) {
+    if (
+      (integral[integral.length - 1] - integral[i - 1]) /
+        integral[integral.length - 1] <
+      minimalIntegralKeptInMultiplet / 100.0
+    ) {
+      finishingLeftPoint = i;
+      //   console.log( " 1<< " + finishingLeftPoint);
+
+      break;
+    }
+  }
+  for (let i = 1; i < y.length / 2; i++) {
+    if (
+      integral[integral.length - i - 1] / integral[integral.length - 1] <
+      minimalIntegralKeptInMultiplet / 100.0
+    ) {
+      finishingRightPoint = i;
+      //      console.log( " 2>>" + finishingRightPoint);
+
+      break;
+    }
+  }
+  //startingLeftFirstPoint = 1; ////////////////////////////////
+  //startingRightFirstPoint = 1; ////////////////////////////////
   let scalarProductReference;
@@ -8,5 +48,11 @@ let scalarProductNewValue;
   scalarProductReference = scalarProduct(y, y, -1, 1);
+  //  console.log("=========");
+  //    console.log(0 + "  " + scalarProductReference);
+
+  // set boudaries of search keep 90% of spectrum
   // search left...
-  for (let i = 1; i < y.length / 2; i++) {
+  for (let i = 1; i < finishingLeftPoint; i++) {
     scalarProductNewValue = scalarProduct(y, y, -1, 1, i, y.length);
+    //   console.log(i + "  " + scalarProductNewValue);
+
     if (scalarProductNewValue > scalarProductReference) {
@@ -17,4 +63,6 @@ scalarProductReference = scalarProductNewValue;
   }
-  for (let i = 1; i < y.length / 2; i++) {
+  for (let i = 1; i < finishingRightPoint; i++) {
     scalarProductNewValue = scalarProduct(y, y, -1, 1, 0, y.length - i);
+    // console.log(-i + "  " + scalarProductNewValue);
+
     if (scalarProductNewValue > scalarProductReference) {
@@ -21,0 +69,0 @@ scalarProductReference = scalarProductNewValue;

No alert changes

Improved metrics

Total package byte prevSize

69675

increased by4.95%

Lines of code

1742

increased by5.13%

Number of lines in readme file

109

increased by0.93%

No dependency changes