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---
title: "Multiple dataset"
date: 2019-09-27 16:41
draft: false
---
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< link rel = "stylesheet" type = "text/css" href = "/css/modal.css" / >
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< 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 >
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< script src = "/js/processingIndicator.js" > < / script >
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< script src = "/js/noNan.js" > < / script >
< script src = "/js/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"
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 >
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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processingIndicator.isActive=true
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document.getElementById("Geom_th").hidden=true
document.getElementById("GSGeom_th").hidden=true
document.getElementById("ESGeom_th").hidden=true
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var result = $(this).val();
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var proms=[];
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switch (result) {
case "abs":
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proms=getAbsFilesName().map((f) => AbsDataFile.loadAsync(f));
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document.getElementById("Geom_th").hidden=false
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break;
case "fluo":
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proms=getFluoFilesName().map((f) => FluoDataFile.loadAsync(f));
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document.getElementById("Geom_th").hidden=false
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break;
case "zpe":
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proms=getZPEFilesName().map((f) => ZPEDataFile.loadAsync(f));
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document.getElementById("GSGeom_th").hidden=false
document.getElementById("ESGeom_th").hidden=false
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break;
}
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window.dats=await Promise.all(proms)
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processingIndicator.isActive=false
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reloadFileSelector()
await reloadSelect()
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})
}
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function reloadFileSelector(){
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const fsel=document.getElementById("customFiles_input")
fsel.value=""
fsel.disabled=false
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}
async function reloadSelect(){
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processingIndicator.isActive=true
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radioval=$('#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;
}
}
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$('#form_dat > select').each(function(){
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$(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")
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op.value=JSON.stringify(val)
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op.innerText=val.toString()
$(this).append(op)
}
})
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processingIndicator.isActive=false
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await reloadContent()
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}
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async function reloadStat(){
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processingIndicator.isActive=true
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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=''
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))
}
}
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var graphdat=[]
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for(const[keystr,vals] of sdic){
row=document.createElement("tr")
key=JSON.parse(keystr)
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key.shift()
Reflect.setPrototypeOf(key[0], method.prototype)
Reflect.setPrototypeOf(key[1], doi.prototype)
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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)
}
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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)]){
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var td=document.createElement("td")
td.innerText=noNanPrecision(val,3)
row.appendChild(td)
}
stb.appendChild(row)
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var box = {
x: noNanVals,
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',
boxmean: 'sd'
};
graphdat.push(box)
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}
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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);
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processingIndicator.isActive=false
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}
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async function reloadContent(){
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processingIndicator.isActive=true
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const LatexInline=['\\(','\\)']
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window.filt=window.dats
$('#form_dat > select').each(function(){
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const prop=$(this).attr("name")
const values=$(this).val()
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window.filt=window.filt.filter((d)=>{
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if(typeof values=="undefined" || values==null){
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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var dtb=document.getElementById("dat_table_b");
dtb.innerHTML=''
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sel_ref=document.getElementById("sel_ref")
for (const d of window.filt) {
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var row=document.createElement("tr")
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")
var opObjVal=els.slice(2)
op.value=JSON.stringify(opObjVal)
op.innerText=opObjVal.join(" ")
sel_ref.appendChild(op)
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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){
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td=document.createElement("td")
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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{
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td.innerText=el
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}
row.appendChild(td)
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}
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var lnkfile=document.createElement("a")
lnkfile.target="_blank"
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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processingIndicator.isActive=true
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await reloadStat()
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}
< / script >
{{< getDataFilesName > }}
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< 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 >
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< li > Choose each parameters (of course you can select multiples values for each)< / li >
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< 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 >
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< form id = "form_dat" action = "" method = "post" >
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< 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 / >
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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" disabled = true > < / 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" >
< label for = "sel_ref" > Reference< / label >
< select id = "sel_ref" onchange = "reloadStat()" >
< / select >
< / form >
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< br / >
< div id = "data_div" >
< table id = "dat_table" >
< thead >
< th > Molecule< / th >
< th > Comment< / th >
< th > Code< / th >
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< 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 >
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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" >
< / tbody >
< / table >
< / div >
< div id = "stat_div" >
< table id = "stat_table" >
< thead >
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< th > Method< / th >
< th > Paper< / th >
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< th > Min< / th >
< th > Max< / th >
< 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 >
< th > RMS< / th >
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< th > Variance< / th >
< th > Standard deviation< / th >
< / thead >
< 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 >
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{{< waitModal > }}