mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
153 lines
5.2 KiB
HTML
153 lines
5.2 KiB
HTML
---
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title: "Welcome"
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date: 2019-08-29 09:00
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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/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="https://cdn.rawgit.com/larsgw/citation.js/archive/citation.js/citation-0.4.0-9.js" type="text/javascript"></script>
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<script src="https://polyfill.io/v3/polyfill.min.js?features=es6"></script>
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<script type="text/javascript" id="MathJax-script" async
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src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-chtml.js">
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</script>
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<script src="https://cdn.plot.ly/plotly-latest.min.js"></script>
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{{< getDataFilesName >}}
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<script>
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window.onload=function()
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{
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fsel=document.getElementById("fileSelect")
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getDataFilesName().forEach(function(element) {
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op=document.createElement("option");
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op.value=element;
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op.innerText=element.split('.')[0];
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fsel.appendChild(op);
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});
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}
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async function update_file(file) {
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var lnk_file=document.getElementById('lnk_file');
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lnk_file.setAttribute('href',String.raw`view?dataFile=${file}`);
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dat= await data.loadAsync(file);
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await applyData(dat);
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}
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async function applyData(dat) {
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const Cite = require('citation-js');
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// Start an async task to get publi data
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let publiPromise = Cite.async(dat.doi.string)
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const LatexInline=['\\(','\\)']
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var par=document.getElementById("data_par")
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par.innerHTML='';
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var md=[];
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var els=[];
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md.push(["Molecule",dat.molecule]);
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md.push(["Comment",dat.comment])
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var dict = {
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"Ground state": dat.GS,
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"Excited states": dat.ES,
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};
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for (var key in dict){
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md.push(key)
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md.push(["Code",dict[key].code])
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md.push(["Method",dict[key].method])
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md.push(["Geometry",dict[key].geometry])
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}
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md.push("ZPE")
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md.push(["Code",dat.ZPE.code])
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md.push(["Method",dat.ZPE.method])
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md.push(["DOI",dat.doi]);
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div=document.getElementById("meta_div")
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md.forEach(function(element){
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var node =null;
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if(typeof element==="string"){
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node= document.createElement("h2");
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node.innerText=element;
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} else {
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node = document.createElement("div");
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node.innerText= element[0]+': '+element[1];
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}
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div.appendChild(node);
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});
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var tb=document.getElementById("ex_table_b");
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tb.innerHTML=''
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dat.excitations.forEach(el=> {
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var row=document.createElement("tr")
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var rowd=[]
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rowd.push(String.raw`${LatexInline[0]} ${el.start.toLaTeX()} \rightarrow ${el.end.toLaTeX()}${LatexInline[1]}`)
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var e=[el.Eabs,el.Efluo,el.EZPE,el.Eadia,el.Ezz]
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e.forEach((val)=>rowd.push(val.toFixed(2)))
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rowd.forEach((d)=>{
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td=document.createElement("td")
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td.innerText=d
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row.appendChild(td)
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})
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tb.appendChild(row)
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});
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await MathJax.typesetPromise();
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document.getElementById("ex_div").hidden=false
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var plotdat = [{
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x: [],
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y: [],
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type: 'bar'
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}];
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var expdat= await data.loadAsync("/"+dat.molecule.toLowerCase()+"_exp.dat")
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var i;
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for (i = 0; i < dat.excitations.length; i++) {
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var ext=dat.excitations[i];
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var exexp=expdat.excitations[i]
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plotdat[0].x.push(ext.end.toString())
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plotdat[0].y.push(ext.Eabs-exexp.Eabs)
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}
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await MathJax.typesetPromise();
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Plotly.newPlot('abs_plot', plotdat);
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document.getElementById("graph_div").hidden=false
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var lnkdoi = document.createElement("a");
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// Wait for the value of publi when required
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let publi=await publiPromise;
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let output = publi.format('bibliography', {
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format: 'html',
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template: 'apa',
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lang: 'en-US'
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})
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lnkdoi.innerHTML=output
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lnkdoi.setAttribute('target','_blank');
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lnkdoi.setAttribute('href',dat.doi.url);
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par.appendChild(lnkdoi);
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}
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</script>
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<script>
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function onValueChange(e) {
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update_file(e.target.value);
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}
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</script>
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<label>Write a data file name without extension<br/>
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<select id="fileSelect" onchange="onValueChange(event)">
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<option value="" disabled=true selected=true>Select a file</option>
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</select>
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</label><br/>
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<h1>Data</h1>
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<p id=data_par>
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<div id="meta_div"></div>
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<div id="ex_div" hidden=true>
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<h2>Excitation</h2>
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<table id="ex_table">
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<thead>
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<th>Transition</th>
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<th>\(E_{abs}\)</th>
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<th>\(E_{fluo}\)</th>
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<th>\(\Delta E_{ZPE}\)</th>
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<th>\(E_{adia}\)</th>
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<th>\(E_{00}\)</th>
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</thead>
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<tbody id="ex_table_b">
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</tbody>
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</table>
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</div>
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<div id="graph_div" hidden=true>
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<h2>Absorbtion theory deviation</h2>
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<div id="abs_plot">
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</div>
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</div>
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</p>
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<a target="_blank" id='lnk_file'>Go to file</a> |