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QUESTDB_website/content/multipledataset.html

333 lines
11 KiB
HTML

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