Release v1.1.0

Author: cheminfo-bot

bower.json

@@ -1,6 +1,6 @@
 {
   "name": "ml-gsd",
-  "version": "1.0.1",
+  "version": "1.1.0",
   "description": "Global Spectra Deconvolution",
   "keywords": [
     "optimization",

dist/ml-gsd.js

@@ -4808,8 +4808,10 @@ return /******/ (function(modules) { // webpackBootstrap
 	        }
 	    }
 	    //console.log(maxY+"x"+maxDy+"x"+maxDdy);
+
 	    var minddY = [];
-	    var intervals = [];
+	    var intervalL = [];
+	    var intervalR = [];
 	    var lastMax = null;
 	    var lastMin = null;
 	    var broadMask = new Array();
@@ -4822,7 +4824,9 @@ return /******/ (function(modules) { // webpackBootstrap
 	            lastMin = X[i];
 	            //console.log("min "+lastMin);
 	            if(dx>0&&lastMax!=null){
-	                intervals.push( [lastMax , lastMin] );
+	                intervalL.push(lastMax);
+	                intervalR.push(lastMin);
+
 	            }
 	        }
 
@@ -4831,11 +4835,12 @@ return /******/ (function(modules) { // webpackBootstrap
 	            lastMax = X[i];
 	            //console.log("max "+lastMax);
 	            if(dx<0&&lastMin!=null){
-	                intervals.push( [lastMax , lastMin] );
+	                intervalL.push(lastMax);
+	                intervalR.push(lastMin);
 	            }
 	        }
 	        if ((ddY[i] < ddY[i-1]) && (ddY[i] < ddY[i+1])) {
-	            minddY.push( [X[i], Y[i], i] );  // TODO should we change this to have 3 arrays ? Huge overhead creating arrays
+	            minddY.push(i);//( [X[i], Y[i], i] );  // TODO should we change this to have 3 arrays ? Huge overhead creating arrays
 	            if(Math.abs(ddY[i])>options.broadRatio*maxDdy){ // TODO should this be a parameter =
 	                broadMask.push(false);
 	            }
@@ -4848,55 +4853,58 @@ return /******/ (function(modules) { // webpackBootstrap
 	        realTopDetection(minddY,X,Y);
 	    }
 	    //
-	    //console.log(intervals);
+	    //console.log(intervalL.length+" "+minddY.length+" "+broadMask.length);
 	    var signals = [];
-
+	    var lastK = 0,possible, k, f,frequency, distanceJ, minDistance, gettingCloser;
 	    for (var j = 0; j < minddY.length; j++){
-	        var f = minddY[j];
-	        var frequency = f[0];
-	        var possible = [];
-	        for (var k=0; k<intervals.length; k++){
-	            var i = intervals[k];
-	            if(Math.abs(frequency-(i[0]+i[1])/2)<Math.abs(i[0]-i[1])/2)
-	                possible.push(i);
-	        }
-	        //console.log("possible "+possible.length);
-	        if (possible.length > 0)
-	            if (possible.length == 1)
-	            {
-	                var inter = possible[0];
-	                var linewidth = Math.abs(inter[1] - inter[0]);
-	                var height = f[1];
-	                //console.log(height);
-	                if (Math.abs(height) > options.minMaxRatio*maxY) {
-	                    signals.push({
-	                        x: frequency,
-	                        y: (height-yCorrection.b)/yCorrection.m,
-	                        width: linewidth,//*widthCorrection
-	                        soft:broadMask[j]
-	                    })
-	                }
+	        frequency = X[minddY[j]];//minddY[j][0];
+	        possible = -1;
+	        k=lastK+1;
+	        minDistance = Number.MAX_VALUE;
+	        distanceJ = 0;
+	        gettingCloser=true;
+	        while(possible==-1&&k<intervalL.length&&gettingCloser){
+	            distanceJ = Math.abs(frequency-(intervalL[k]+intervalR[k])/2);
+	            //Still getting closer?
+	            if(distanceJ<minDistance){
+	                minDistance = distanceJ;
+	            }
+	            else{
+	                gettingCloser = false;
 	            }
-	            else
-	            {
-	                //TODO: nested peaks
-	                // console.log("Nested "+possible);
+	            if( distanceJ <Math.abs(intervalL[k]-intervalR[k])/2){
+	                possible=k;
+	                lastK = k;
 	            }
+	            k++;
+	        }
+	        //console.log(lastK+" "+intervalL.length+" possible "+k);
+	        if (possible!=-1){
+	            //console.log(height);
+	            if (Math.abs(Y[minddY[j]]) > options.minMaxRatio*maxY) {
+	                signals.push({
+	                    x: frequency,
+	                    y: (Y[minddY[j]]-yCorrection.b)/yCorrection.m,
+	                    width:Math.abs(intervalR[possible] - intervalL[possible]),//widthCorrection
+	                    soft:broadMask[j]
+	                })
+	            }
+	        }
 	    }
 
 	    signals.sort(function (a, b) {
 	        return a.x - b.x;
 	    });
 
-
 	    return signals;
+
 	}
 
 	function realTopDetection(peakList, x, y){
 	    var listP = [];
 	    var alpha, beta, gamma, p,currentPoint;
 	    for(var j=0;j<peakList.length;j++){
-	        currentPoint = peakList[j][2];
+	        currentPoint = peakList[j];//peakList[j][2];
 	        //The detected peak could be moved 1 or 2 unit to left or right.
 	        if(y[currentPoint-1]>=y[currentPoint-2]
 	            &&y[currentPoint-1]>=y[currentPoint]) {
@@ -4928,8 +4936,8 @@ return /******/ (function(modules) { // webpackBootstrap
 	            gamma = 20 * Math.log10(y[currentPoint + 1]);
 	            p = 0.5 * (alpha - gamma) / (alpha - 2 * beta + gamma);
 
-	            peakList[j][0] = x[currentPoint] + (x[currentPoint]-x[currentPoint-1])*p;
-	            peakList[j][1] = y[currentPoint] - 0.25 * (y[currentPoint - 1]
+	            x[peakList[j]] = x[currentPoint] + (x[currentPoint]-x[currentPoint-1])*p;
+	            y[peakList[j]] = y[currentPoint] - 0.25 * (y[currentPoint - 1]
 	                - [currentPoint + 1]) * p;//signal.peaks[j].intensity);
 	        }
 	    }

dist/ml-gsd.min.js

@@ -1,6 +1,6 @@
 {
   "name": "ml-gsd",
-  "version": "1.0.1",
+  "version": "1.1.0",
   "description": "Global Spectra Deconvolution",
   "main": "src/index.js",
   "directories": {