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319 lines
11 KiB
HTML
319 lines
11 KiB
HTML
---
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title: "Multiple dataset"
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date: 2019-09-27 16:41
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draft: false
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---
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<script src="/scripts/data.js" type="text/javascript"></script>
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<script src="/scripts/loadAllData.js" type="text/javascript"></script>
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<script src="/scripts/getFullDataPath.js" type="text/javascript"></script>
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<script src="/scripts/getTextFromFile.js" type="text/javascript"></script>
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<script src="/scripts/trueTypeOf.js" type="text/javascript"></script>
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<script src="/scripts/uniq.js"></script>
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<script src="/scripts/noNan.js"></script>
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<script src="/scripts/websiteFile.js"></script>
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<script src="https://cdn.rawgit.com/larsgw/citation.js/archive/citation.js/citation-0.4.0-9.js"
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type="text/javascript"></script>
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<script src="https://unpkg.com/simple-statistics@7.0.2/dist/simple-statistics.min.js"></script>
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<script>
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window.onload= async ()=>{
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window.Cite = require('citation-js');
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$('#form_dat input[type=radio]').on('change', async function(event) {
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document.getElementById("Geom_th").hidden=true
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document.getElementById("GSGeom_th").hidden=true
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document.getElementById("ESGeom_th").hidden=true
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var result = $(this).val();
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var proms=[];
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switch (result) {
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case "abs":
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proms=getAbsFilesName().map((f) => AbsDataFile.loadAsync(f));
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document.getElementById("Geom_th").hidden=false
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break;
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case "fluo":
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proms=getFluoFilesName().map((f) => FluoDataFile.loadAsync(f));
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document.getElementById("Geom_th").hidden=false
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break;
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case "zpe":
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proms=getZPEFilesName().map((f) => ZPEDataFile.loadAsync(f));
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document.getElementById("GSGeom_th").hidden=false
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document.getElementById("ESGeom_th").hidden=false
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break;
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}
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window.dats=await Promise.all(proms)
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reloadFileSelector()
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await reloadSelect()
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})
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}
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function reloadFileSelector(){
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document.getElementById("customFiles_input").value = ""
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}
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async function reloadSelect(){
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radioval=$('#form_dat > input[name=datatype]:checked').val();
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for(file of Array.from(document.getElementById("customFiles_input").files))
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{
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switch (radioval) {
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case "abs":
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var dat=await AbsDataFile.loadAsync(file)
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window.dats.push(dat)
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break;
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case "fluo":
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dat=await FluoDataFile.loadAsync(file)
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window.dats.push(dat)
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break;
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case "ZPE":
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dat=await ZPEDataFile.loadAsync(file)
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window.dats.push(dat)
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break;
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}
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}
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$('#form_dat > select').each(function(){
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$(this).find('option[value!=""]').remove()
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const vals=uniq(window.dats.map((d)=>{return d[$(this).attr("name")]}))
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for (const val of vals){
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op=document.createElement("option")
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op.value=JSON.stringify(val)
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op.innerText=val.toString()
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$(this).append(op)
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}
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})
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await reloadContent()
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}
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async function reloadStat(){
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var stb=document.getElementById("stat_table_b");
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document.getElementById("graph_div").inerrHTML=""
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stb.innerHTML=''
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const sel_ref=document.getElementById("sel_ref")
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const refstr=((sel_ref.selectedIndex>=0) ? sel_ref.options[sel_ref.selectedIndex].value : null)
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var sdatdic=new Map()
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for (const d of window.filt) {
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const key=JSON.stringify([d.code,d.method,d.DOI])
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if(!(sdatdic.has(key)))
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{
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sdatdic.set(key,new Map())
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}
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for(const exc of d.excitations){
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const key2=JSON.stringify([d.molecule,exc.initial,exc.final])
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const keydic=sdatdic.get(key)
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if(!(keydic.has(key2))){
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keydic.set(key2,[])
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}
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keydic.get(key2).push(exc.value)
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}
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}
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var sdic= new Map()
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for(const [key,sdat] of sdatdic){
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for(const [key2,exval] of sdat){
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if(!(sdic.has(key))){
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sdic.set(key,[])
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}
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sdic.get(key).push(exval-((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key2) : NaN))
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}
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}
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var graphdat=[]
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for(const[keystr,vals] of sdic){
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row=document.createElement("tr")
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key=JSON.parse(keystr)
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key.shift()
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Reflect.setPrototypeOf(key[0], method.prototype)
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Reflect.setPrototypeOf(key[1], doi.prototype)
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for(const el of key){
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var td=document.createElement("td")
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if(trueTypeOf(el)=="doi"){
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var publipromise=window.Cite.async(el.string)
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var lnkdoi=document.createElement("a")
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lnkdoi.href=el.url
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lnkdoi.target="_blank"
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publi=await publipromise
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lnkdoi.innerHTML=publi.format('citation', {
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format: 'html',
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lang: 'en-US'
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})
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td.appendChild(lnkdoi)
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}
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else{
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td.innerText=el
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}
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row.appendChild(td)
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}
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const noNanVals=vals.filter((v)=>!Number.isNaN(v))
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const avals=noNanVals.map(v=>Math.abs(v))
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for(const val of [ss.min(noNanVals),ss.max(noNanVals),ss.mean(noNanVals),ss.mean(avals),ss.median(noNanVals),ss.median(avals),ss.rootMeanSquare(noNanVals),ss.variance(noNanVals),ss.standardDeviation(noNanVals)]){
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var td=document.createElement("td")
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td.innerText=noNanPrecision(val,3)
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row.appendChild(td)
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}
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stb.appendChild(row)
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var box = {
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x: noNanVals,
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amean: ss.mean(avals).toFixed(3),
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name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
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type: 'box',
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boxmean: 'sd'
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};
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graphdat.push(box)
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}
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var layout = {
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paper_bgcolor: 'rgba(0,0,0,0)',
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plot_bgcolor: 'rgba(0,0,0,0)',
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gap: 0,
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legend: {
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traceorder: 'reversed',
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},
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bgcolor:'#E2E2E2',
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bordercolor:'#FFFFFF',
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borderwidth: 2,
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// autosize: false,
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width: 850,
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height: 500,
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margin: {
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l: 0,
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r: 10,
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b: 15,
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t: 20,
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pad: 0,
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},
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}
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Plotly.newPlot('graph_div', graphdat, layout);
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}
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async function reloadContent(){
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const LatexInline=['\\(','\\)']
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window.filt=window.dats
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$('#form_dat > select').each(function(){
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const prop=$(this).attr("name")
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const values=$(this).val()
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window.filt=window.filt.filter((d)=>{
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if(typeof values=="undefined" || values==null){
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return false
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}
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return values.includes(JSON.stringify(d[prop]))
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})
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})
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var dtb=document.getElementById("dat_table_b");
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dtb.innerHTML=''
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sel_ref=document.getElementById("sel_ref")
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for (const d of window.filt) {
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var row=document.createElement("tr")
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var rowd=[]
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const els=[d.molecule,d.comment,d.code,d.method,d.DOI]
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var op=document.createElement("option")
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var opObjVal=els.slice(2)
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op.value=JSON.stringify(opObjVal)
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op.innerText=opObjVal.join(" ")
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sel_ref.appendChild(op)
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var tableels=els.slice()
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if(d instanceof oneStateDataFileBase){
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tableels.splice(3,0,d.geometry)
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}
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else if(d instanceof twoStateDataFileBase){
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tableels.splice(3,0,[d.GS,d.ES])
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}
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for(const el of tableels){
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td=document.createElement("td")
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if(trueTypeOf(el)=="doi"){
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var publipromise=window.Cite.async(el.string)
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var lnkdoi=document.createElement("a")
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lnkdoi.href=el.url
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lnkdoi.target="_blank"
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publi=await publipromise
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lnkdoi.innerHTML=publi.format('citation', {
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format: 'html',
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lang: 'en-US'
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})
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td.appendChild(lnkdoi)
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}
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else{
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td.innerText=el
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}
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row.appendChild(td)
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}
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var lnkfile=document.createElement("a")
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lnkfile.target="_blank"
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lnkfile.innerText="Go to file"
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lnkfile.href=await d.sourceFile.getViewerURL()
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row.appendChild(lnkfile)
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dtb.appendChild(row)
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}
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await reloadStat()
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}
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</script>
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{{< getDataFilesName >}}
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<p>
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In this page you can compare multiple dataset and have somme statistics to evaluate method or basis accuracy.
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For this follow this steps
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<ol>
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<li>Select a value type (Absorbtion, fluorescence or \(\Delta \text{ZPE}\))</li>
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<li>You can add custom files if you want</li>
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<li>Choose each parameters (Of course you can select multiples values for each)</li>
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<ul>
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<li>Molecule</li>
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<li>Code</li>
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<li>Method</li>
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<li>Paper</li>
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</ul>
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<li>Select a reference from already selected data (by default the first is already selected)</li>
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<li>Now you can see the list of selected data and some statistics about these data</li>
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</ol>
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</p>
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<form id="form_dat" action="" method="post">
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<legend>Data type</legend>
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<input type="radio" id="abs" value="abs" name="datatype">
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<label for="abs">Absorption</label>
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<input type="radio" id="fluo" value="fluo" name="datatype">
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<label for="fluo">Fluorescence</label>
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<input type="radio" id="zpe" value="zpe" name="datatype">
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<label for="zpe">\(\Delta \text{ZPE}\)</label>
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<br/>
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<label for="customFiles">Add custom data file</label>
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<input type="file" multiple onchange="reloadSelect()" id="customFiles_input"></input>
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<br/>
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<label for="mol_select">Molecule</label>
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<select multiple id="mol_select" onchange="reloadContent()" name="molecule"></select>
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<label for="method_select">Method</label>
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<select multiple id="method_select" onchange="reloadContent()" name="method"></select>
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<label for="DOI_select">Paper</label>
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<select multiple id="DOI_select" onchange="reloadContent()" name="DOI"></select>
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</form>
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<form id="form_ref">
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<label for="sel_ref">Reference</label>
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<select id="sel_ref" onchange="reloadStat()">
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</select>
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</form>
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<br/>
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<div id="data_div">
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<table id="dat_table">
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<thead>
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<th>Molecule</th>
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<th>Comment</th>
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<th>Code</th>
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<th id="Geom_th" hidden=true>Geometry</th>
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<th id="GSGeom_th" hidden=true>Ground state geometry</th>
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<th id="ESGeom_th" hidden=true>Excited state geometry</th>
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<th>Method</th>
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<th>Paper</th>
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<th>File</th>
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</thead>
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<tbody id="dat_table_b">
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</tbody>
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</table>
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</div>
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<div id="stat_div">
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<table id="stat_table">
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<thead>
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<th>Method</th>
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<th>Paper</th>
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<th>Min</th>
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<th>Max</th>
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<th>Mean</th>
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<th>Absolute Mean</th>
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<th>Median</th>
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<th>Absolute Median</th>
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<th>RMS</th>
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<th>Variance</th>
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<th>Standard deviation</th>
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</thead>
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<tbody id="stat_table_b">
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</tbody>
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<div id="graph_div"></div>
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</table>
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</div> |