Mercurial > repos > pieterlukasse > nist_wrapper
view templates/spectrum_gen.js @ 1:964ec10d568c
new NIST wrapper demo tools
author | pieter.lukasse@wur.nl |
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date | Thu, 22 Jan 2015 16:15:30 +0100 |
parents | cce6989ed423 |
children | 82368bd06e1d |
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function getMax(values) { var result = 0; for (var i = 0; i < values.length; i++) { if (values[i] > result) result = values[i]; } return result; } /** * This function will first convert the spectrum mass and intensities list in MSP format * to the internal lists needed by renderSpectrum function. * * @param spectrumMSPString : list of masses and intensities in the following format: * e.g. : "14 8; 15 15; 27 18; 28 15; 29 15; 30 11; 32 19; 39 32; 40 12; 41 68;" */ function renderSpectrumFromMSPString(spectrumMSPString, targetElement) { var spectrum1 = getSpectrumObjectFromMSPString(spectrumMSPString); renderSpectrum(spectrum1, null,targetElement); } function endsWith(str, suffix) { return str.indexOf(suffix, str.length - suffix.length) !== -1; } function getSpectrumObjectFromCouplesString(spectrumCouplesString, couplesSeparator, massAndIntensitySeparator) { var couples = spectrumCouplesString.split(couplesSeparator); var masses = new Array(); var intensities = new Array(); for (var i = 0; i < couples.length; i++) { var couple = couples[i].trim().split(massAndIntensitySeparator) var mass = parseInt(couple[0]) var intensity = parseInt(couple[1]) masses.push(mass); intensities.push(intensity); } var spectrum1 = new Object(); spectrum1.masses = masses; spectrum1.intensities = intensities; return spectrum1; } function getSpectrumObjectFromMSPString(spectrumMSPString) { spectrumMSPString = spectrumMSPString.trim(); if (endsWith(spectrumMSPString, ";")) spectrumMSPString = spectrumMSPString.substring(0, spectrumMSPString.length - 1); return getSpectrumObjectFromCouplesString(spectrumMSPString, ';', ' '); } function getSpectrumObjectFromJCAMPString(spectrumJCAMPString) { var spectrum = getSpectrumObjectFromCouplesString(spectrumJCAMPString, ' ', ','); for (var i = 0; i < spectrum.intensities.length; i++) spectrum.intensities[i] = spectrum.intensities[i]/10; return spectrum; } /** * This function will render a comparison spectrum comparable to * the NIST "head to tail" visualization to compare the measured spectrum * with the matched library spectrum. * * NB: One important detail in this function * is that the library spectrum is not available in NIST output, so * its representative is retrieved from NIST's webbook website in this case. * (e.g. http://webbook.nist.gov/cgi/cbook.cgi?JCAMP=C537268&Index=0&Type=Mass * for casNr = "C537268" ) * * * @param spectrumMSPString * @param casNr * @param targetElement */ function renderComparisonSpectrum(spectrumMSPString, casNr, targetElement) { var peakTable; try { //remove dashes: casNr = casNr.replace("-", ""); peakTable = httpGet2("/nist_controller/get_nistdata?casnr="+casNr); } catch(e) { //assume running locally: alert("Error while trying to get data from NIST. Rendering library spectrum with dummy data."); peakTable = "55,290 56,240 57,100 58,80"+ " 63,30 65,150 66,50 67,1271"+ " 68,370 69,100 70,210 71,10"+ " 74,50 75,60 76,120 77,2312"+ " 78,220 79,120 80,190 81,630"+ " 82,4884 83,2702 84,240 85,20"+ " 91,180 92,50 93,210 94,3353"+ " 95,1371 96,1261 97,370 98,120"+ " 105,1621 106,160 107,70 108,220"+ " 109,80 110,60 111,30 112,40"+ " 121,30 122,460 123,940 124,9999"; //note that the intensities in jcamp response are 10x when compared to MSP format } var spectrum1 = getSpectrumObjectFromMSPString(spectrumMSPString); var spectrum2 = getSpectrumObjectFromJCAMPString(peakTable); renderSpectrum(spectrum1, spectrum2,targetElement); } function httpGet2(theUrl) { //Tried many options: the solution was to add a new service to our //Galaxy server to act as a proxy to the NIST site and then retrieve the data. //way of working: added a new controller to // /home/lukas007/galaxy-dist/lib/galaxy/webapps/galaxy/controllers // which gives the service "/nist_controller/get_nistdata?casnr=<casnr>" var xmlHttp = null; xmlHttp = new XMLHttpRequest(); xmlHttp.open( "GET", theUrl, false ); xmlHttp.send( null ); return xmlHttp.responseText; } /** * This function will ensure only the local highest peaks get a label * to make the spectrum more readable and avoid all the overlapping labels * of minor peaks. * * @param spectrum */ function getSpectrumLabels(spectrum) { //TODO - improve logic to include more labels when area of peaks is sparse enough. //for now we let all labels, keep only the ones where intensity > 100: //and leave the largest/last mass as well: var result = new Array(); for (var i = 0; i < spectrum.masses.length; i++) { if (spectrum.intensities[i] > 100 || i == spectrum.masses.length-1) result.push(spectrum.masses[i]); else result.push(""); } return result; } function renderSpectrum(spectrum1, spectrum2, targetElement) { var maxMassSpectrum1 = getMax(spectrum1.masses); var maxX = maxMassSpectrum1; spectrum1.labels = getSpectrumLabels(spectrum1) var maxMassSpectrum2 = 0; if (spectrum2 != null) { maxMassSpectrum2 = getMax(spectrum2.masses); if (maxMassSpectrum2 > maxMassSpectrum1) maxX = maxMassSpectrum2; spectrum2.labels = getSpectrumLabels(spectrum2) } maxX += 20; var margin = {top: 80, right: 80, bottom: 80, left: 80}; //var width = maxX*2 - margin.left - margin.right; //fixed width is better: var width = 600 - margin.left - margin.right; var zoomFactor = 1; var height; //if (spectrum2 != null) //height = 800 - margin.top - margin.bottom; //else height = 400 - margin.top - margin.bottom; //var x = d3.scale.ordinal() // .rangeRoundBands([0, width], .1); var x = d3.scale.linear().domain([0, maxX]).range([0, width]); var y0 = d3.scale.linear().domain([300, 1100]).range([height, 0]); var xAxis = d3.svg.axis() .scale(x) .orient("center"); // create left yAxis var yAxisLeft = d3.svg.axis().scale(y0).ticks(4).orient("left"); var svg = d3.select(targetElement).append("svg") .attr("width", width + margin.left + margin.right) .attr("height", height + margin.top + margin.bottom) .append("g") .attr("class", "graph") .attr("transform", "translate(" + margin.left + "," + margin.top + ")"); //x.domain([0,10,500]); if (spectrum2 != null) { y0.domain([-999, 999]); } else { y0.domain([0, 999]); } svg.append("g") .attr("class", "x axis") .append("line") .attr("y1", y0(0)) .attr("y2", y0(0)) .attr("x2", width); svg.append("g") .attr("class", "y axis axisLeft") .attr("transform", "translate(0,0)") .call(yAxisLeft) .append("text") .attr("y", 6) .attr("dy", "-2em") .style("text-anchor", "end") .text("Relative Intensity"); //for each mass in spectrum 1, generate bar: for (var i = 0; i < spectrum1.masses.length; i++) { var heightFactor = 1; if (spectrum2 != null) heightFactor = 2; svg.append("rect") .attr("class", "bar1") .attr("x", x(spectrum1.masses[i]*zoomFactor)) .attr("width", 1) .attr("y", y0(spectrum1.intensities[i])) .attr("height", height/heightFactor - y0(spectrum1.intensities[i])); svg.append("text") .attr("x", x(spectrum1.masses[i]*zoomFactor)) .attr("y", y0(spectrum1.intensities[i])) .attr("dy", "-1em") .attr("dx", "-1em") .style("text-anchor", "start") .text(spectrum1.labels[i]); } if (spectrum2 != null) { for (var i = 0; i < spectrum2.masses.length; i++) { heightFactor = 2; svg.append("rect") .attr("class", "bar2") .attr("x", x(spectrum2.masses[i]*zoomFactor)) .attr("width", 1) .attr("y", y0(0)) .attr("height", height/heightFactor - y0(spectrum2.intensities[i])); svg.append("text") .attr("x", x(spectrum2.masses[i]*zoomFactor)) .attr("y", y0(-spectrum2.intensities[i])) .attr("dy", "1.5em") .attr("dx", "-1em") .style("text-anchor", "start") .text(spectrum2.labels[i]); } } }