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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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< link rel = "stylesheet" type = "text/css" href = "/css/table.css" / >
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await loadFiles()
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}
async function loadFiles() {
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var chks = []
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proms = []
proms.push(getAbsFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Absorbtion)));
proms.push(getFluoFilesName().map((f) => VertDataFile.loadAsync(f, VertExcitationKinds.Fluorescence)))
window.defaultDats = []
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for (const subproms of proms) {
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const sub = await Promise.all(subproms)
for (const doi of uniq(sub.map(d => d.DOI.string))) {
const subdoi = sub.filter(d => d.DOI.string === doi)
for (mol of uniq(subdoi.map(d => d.molecule))) {
const submol = subdoi.filter(d => d.molecule === mol)
const TBE = submol.find((d) => d.method.isTBE)
if (TBE !== undefined) {
for (dat of submol.filter((d) => d !== TBE)) {
dat.CopyExcitationsTypeFrom(TBE)
}
}
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}
}
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reloadCustomFiles()
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async function reloadCustomFiles() {
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window.dats = window.defaultDats;
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const kinds = new Map([["file_abs", VertExcitationKinds.Absorbtion], ["file_fluo", VertExcitationKinds.Fluorescence]])
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const dat = await VertDataFile.loadAsync(f, kinds.get(this.name))
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window.dats.push(dat)
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}
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reloadSelect("DOI")
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selects.each(function () {
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$(this).empty()
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})
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function getAllSelect() {
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const selects = getAllSelect()
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index++
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const selects = getAllSelect()
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})
}).map((d) => getSelectValue(d, name)))
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const sets = await (async ()=>{
if(name === "DOI"){
const publis=await getPublis()
const sets=publis.sets
return sets
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else{
return undefined
}
})()
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for (const val of vals) {
if (val !== null) {
$("< option / > ", {
value: val
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}
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break;
}
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}
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async function reloadStat() {
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const combbasis = $("#cb_combbasis").is(":checked")
const refstr = $("#sel_ref option:selected").val()
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sdatdic.set(key, new Map())
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allowT1=true
}
}
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const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.cVertExcitationKind])
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const keydic = sdatdic.get(key)
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if ((!exc.isUnsafe || window.filterParams.unsafe) & & ((exc.type & window.filterParams.exType) !== 0) & & ((exc.VertExcitationKind & window.filterParams.exVertKind) !== 0) & & allowT1) {
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if (!(keydic.has(key2))) {
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keydic.set(key2,exc.value)
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}
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}
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}
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}
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if (combbasis) {
var sdatdic2=new Map()
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if (refstr===strkey) {
sdatdic2.set(strkey,sdatdic.get(strkey))
}
else {
const key=JSON.parse(strkey)
const newkey=JSON.stringify([key[0].name,key[1]])
const newkeybasis=JSON.stringify(key[0].basis)
if (!sdatdic2.has(newkey)) {
sdatdic2.set(newkey,new Map())
}
if (!sdatdic2.get(newkey).has(newkeybasis)) {
sdatdic2.get(newkey).set(newkeybasis,new Map())
}
for (const [strkey2,exval] of sdat) {
sdatdic2.get(newkey).get(newkeybasis).set(strkey2,exval)
}
}
}
sdatdic=sdatdic2
}
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var sdic = new Map()
for (const [key, sdat] of sdatdic) {
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if (key!==refstr) {
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if (!(sdic.has(key))) {
sdic.set(key, [])
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}
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if (combbasis) {
for (const [key2, dic] of sdat) {
for(const [key3,exval] of dic){
sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key3) : NaN))
}
}
} else {
for (const [key2, exval] of sdat) {
sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key2) : NaN))
}
}
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}
}
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var graphdat = []
for (const [keystr, vals] of sdic) {
row = $("< tr / > ")
key = JSON.parse(keystr)
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if (!combbasis) {
Reflect.setPrototypeOf(key[0], method.prototype)
}
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//Reflect.setPrototypeOf(key[1], DOI.prototype)
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th = $("< th / > ", { scope: "column" })
const [meth, doi] = key
th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row)
var thdoi = th.clone()
var publi = doiCache.get(doi, true)
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const publis = await getPublis()
const sets=publis.sets
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if (sets.has(doi)) {
var str = sets.get(doi)
$(thdoi).append(str + " ")
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}
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$("< a / > ", {
href: new DOI(doi).url,
target: "_blank"
}).html(publi.format('citation', {
format: 'html',
lang: 'en-US'
})).appendTo(thdoi)
$(row).append(thdoi)
const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
const avals = noNanVals.map(v => Math.abs(v))
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th.clone().text(noNanVals.length).appendTo(row)
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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)]) {
$("< td / > ").text(noNanFixed(val, 2)).appendTo(row)
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}
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$(stb).append(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',
},
xaxis: {
title: {
text: 'Energy (eV)',
}
},
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
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}
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async function reloadContent() {
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window.filterParams = {unsafe:$("#cb_unsafe").prop("checked"),
exType:Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
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exVertKind:Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
T1:{
min:parseFloat($("#T1min").val()),
max:parseFloat($("#T1max").val())
}
}
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doiCache.clear()
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processingIndicator.isActive = true
const LatexInline = ['\\(', '\\)']
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window.filtData = window.dats
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$('#form_dat > fieldset > div > select').each(function () {
const prop = $(this).attr("name")
const values = $(this).val()
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window.filtData = window.filtData.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(getSelectValue(d, prop))
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delete (val)
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})
})
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window.T1ref=new Map()
var dois = new Set(window.filtData.map((d) => d.DOI.string))
var mols = new Set(window.filtData.map((d) => d.molecule))
await window.doiCache.addRange(dois)
for (const doi of dois) {
window.T1ref.set(doi,new Map())
for (const mol of mols) {
window.T1ref.get(doi).set(mol,new Map())
var TBESortdat=window.dats.filter(d=>d.DOI.string===doi & & d.molecule===mol).sort((d1,d2)=>{
if (d1.method.isTBE & & !d2.method.isTBE) {
return -1
} else if(!d1.method.isTBE & & d2.method.isTBE) {
return 1
} else if (d1.method.isTBE & & d2.method.isTBE) {
if (d1.method.name==="TBE(FC)" & & d2.method.name==="TBE") {
return -1
} else if(d1.method.name==="TBE" & & d2.method.name==="TBE(FC)") {
return 1
}
else {
return 0
}
}
})
if (TBESortdat.length>0 & & TBESortdat[0].method.isTBE) {
for (const exc of TBESortdat[0].excitations) {
window.T1ref.get(doi).get(mol).set(JSON.stringify((exc.initial,exc.final)),exc.T1)
}
}
}
}
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var data = $("#data")
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$(data).empty();
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if (window.filtData.length > 0) {
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const sets = (await getPublis()).sets
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for (const doi of doiCache.keys()) {
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paperdata = window.filtData.filter((d) => {
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return d.DOI.string == doi
})
var methods = uniq(paperdata.map(d => d.method))
const sortedMethods = methods.sort((a, b) => {
if (a.isTBE & & !b.isTBE) {
return -1
}
else if (a.isTBE & & b.isTBE) {
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if (a.basis!=="CBS" & & b.basis==="CBS") {
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return -1
}
else {
return 1
}
}
else if (!a.isTBE & & b.isTBE) {
return 1
}
else {
return 0
}
})
var div = $('< div / > ').appendTo(data)
$("< h1 / > ").text(sets.get(doi)).appendTo(div)
var table = $("< table / > ").addClass("datatable").appendTo(div)
var head = $("< tr / > ")
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$("< thead / > ").addClass("sticky").append(head).appendTo(table)
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var tbody = $("< tbody / > ").appendTo(table)
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var th = $("< th / > ", { scope: "column" })
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head.append(["Molecule", "Transition"].map(x => th.clone().text(x)))
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head.append(sortedMethods.map(x => th.clone().text(x.toString("\n").split('-').join('\u2011'))))
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adjustSticky();
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datadic = new Map()
for (const dat of paperdata) {
const key1 = dat.molecule;
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const myT1s=T1ref.get(dat.DOI.string).get(dat.molecule)
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if (!datadic.has(key1)) {
datadic.set(key1, new Map())
}
const key3 = JSON.stringify(dat.method)
for (const ex of dat.excitations) {
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Reflect.setPrototypeOf(ex.type, excitationType.prototype)
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var allowT1=false
const T1Key=JSON.stringify((ex.initial,ex.final))
const T1range=filterParams.T1
if (T1range.min===0 & & T1range.max===100) {
allowT1=true
} else if (myT1s.has(T1Key)) {
const T1Val=myT1s.get(T1Key)
if (T1range.min< =T1Val & & T1Val< =T1range.max) {
allowT1=true
}
}
if (((window.filterParams.exType & ex.type) !== 0) & & ((window.filterParams.exVertKind & ex.VertExcitationKind) !== 0) & & allowT1) {
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const key2 = JSON.stringify([ex.initial, ex.final, ex.type, ex.VertExcitationKind])
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if (!datadic.get(key1).has(key2)) {
datadic.get(key1).set(key2, new Map())
}
datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
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}
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}
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}
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for (const [molecule, moldat] of datadic.entries()) {
var printmol = true;
for (const [jsonex, exdat] of moldat.entries()) {
const ex = JSON.parse(jsonex)
Reflect.setPrototypeOf(ex[0], state.prototype)
Reflect.setPrototypeOf(ex[1], state.prototype)
Reflect.setPrototypeOf(ex[2], excitationType.prototype)
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Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
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var tr = $("< tr / > ")
if (printmol) {
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$("< th / > ", { scope: "row", rowspan: moldat.size }).text(molecule).appendTo(tr)
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printmol = false
}
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var Vertkindtext = ""
if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
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Vertkindtext = String.raw`[\mathrm{F}]`
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}
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if(ex[2].description.string){
desctex="("+ex[2].description.string+")"
}
$("< th / > ", { scope: "rowgroup" }).text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext} ${desctex} ${LatexInline[1]}`).appendTo(tr)
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var entries = Array.from(exdat.entries())
for (const method of sortedMethods) {
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td = $("< td / > ").addClass("NumberCell")
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kv = entries.find(x => {
return JSON.stringify(method) == x[0]
})
if (kv !== undefined) {
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const [val, unsafe] = kv[1]
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if (unsafe) {
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td.append($("< span / > ", { title: "unsafe value", role: "img", "aria-label": "Warning" }).addClass("emoji").text('⚠'))
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}
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if (unsafe & & !filterParams.unsafe) {
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td.append($("< s / > ").append(val.toString()))
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}
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else {
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td.append(val.toString())
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}
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}
tr.append(td)
}
tbody.append(tr)
}
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}
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}
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await MathJax.typesetPromise()
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}
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await reloadRef()
}
async function reloadRef(){
const combbasis = $("#cb_combbasis").is(':checked')
$(sel_ref).empty()
for (const el of uniq(window.filtData.map(d =>[d.method, d.DOI.string]))) {
op = $("< option / > ", {
value: JSON.stringify(el)
}).text(el[0])
if (el[0].name.includes("TBE")) {
$(sel_ref).prepend(op)
}
else {
$(sel_ref).append(op)
}
}
$(sel_ref).prop("selectedIndex", 0);
$(sel_ref).trigger("change")
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}
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async function submitdat() {
window.onbeforeunload = () => { return ''; }
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await reloadContent();
}
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< / script >
{{< getDataFilesName > }}
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< noscript >
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< p style = "background-color: red; color: white; font-size: 20; font-weight: bold;" >
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< span role = "img" aria-label = "Warning" class = "emoji" > ⚠< / span >
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< span > This website work only if JavaScript is enable. You must enable
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JavaScript.
< a href = "https://www.enable-javascript.com/" target = "_blank" > How to enable JavaScript ?< / a > < / span >
< / p >
< / noscript >
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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 >
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< li > Add custom files< / li >
< ul >
< li > Absorption< / li >
< li > Fluorescence< / li >
< / ul >
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< li > Choose each parameter (of course you can select multiples values for each) you can use the the < buttongit
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disabled>Select all< / button > button to select all items < span hidden
data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'>or use the < kbd
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data-needbrowser='{"OS":["MacOS"]}'>⌘< / kbd > < kbd
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data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl< / kbd > +< kbd > A< / kbd > shortcut key< / span > < / li >
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< ul id = "SelectList" > < / ul >
< li > Choose filters:< / li >
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< ul >
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< li > Choose what kind of vertical excitations you want< / li >
< ul id = "exVertKindList" > < / ul >
< li > Choose other excitation parameters you want< / li >
< ul id = "exTypeList" > < / ul >
< li > Choose if you want to include unsafe values in statistics< / li >
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< / ul >
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< li > Select a reference from < strong > already selected data< / strong > (by default first is selected -it's the < abbr
title="Theoretical best estimate">TBE< / abbr > if present- 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 >
< / ol >
< / p >
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< form id = "form_dat" action = "javascript:submitdat()" method = "post" >
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< fieldset >
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< legend > Import custom files< / legend >
< div >
< label for = "absFiles_input" > Add custom absorption data files< / label >
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< input type = "file" multiple onchange = "reloadCustomFiles()" id = "absFiles_input" name = "file_abs" > < / input >
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< / div >
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< div >
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< label for = "fluoFiles_input" > Add custom fluorescence data files< / label >
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< input type = "file" multiple onchange = "reloadCustomFiles()" id = "fluoFiles_input" name = "file_fluo" > < / input >
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< / div >
< / fieldset >
2019-10-10 10:40:34 +02:00
< fieldset class = "table" >
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< div style = "display: inline-block;" >
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< label for = "DOI_select" > Sets< / label >
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< button class = "SelectAll" type = "button" onclick = "selectSelectAll_click(event)" > Select all< / button >
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< select multiple id = "DOI_select" name = "DOI" onchange = "reloadNextSelect(event)" > < / select >
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< / div >
< div style = "display:inline-block" >
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< label for = "mol_select" > Molecules< / label >
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< button class = "SelectAll" type = "button" onclick = "selectSelectAll_click(event)" > Select all< / button >
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< select multiple id = "mol_select" name = "molecule" onchange = "reloadNextSelect(event)" > < / select >
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< / div >
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< br / >
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< div style = "display: inline-block;" >
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< label for = "method_select" > Methods< / label >
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< button class = "SelectAll" type = "button" onclick = "selectSelectAll_click(event)" > Select all< / button >
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< select multiple id = "method_select" name = "method" onchange = "reloadNextSelect(event)" > < / select >
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< / div >
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< div style = "display: inline-block;" >
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< label for = "basis_select" > Basis sets< / label >
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< button class = "SelectAll" type = "button" onclick = "selectSelectAll_click(event)" > Select all< / button >
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< select multiple id = "basis_select" name = "basis" onchange = "reloadNextSelect(event)" > < / select >
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< / div >
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< / fieldset >
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< fieldset >
< legend > Vertical excitation kind< / legend >
< ul class = "nestedCbList" style = "padding-left: 0em;" >
< li >
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< input type = "checkbox" checked onchange = "nestedCheckbox_change(event)" id = "cb_fileType_All" > < / input >
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< label for = "cb_fileType_All" > All< / label >
< / li >
< ul class = "nestedCbList" id = "cb_exVertKindList" >
< li >
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< input type = "checkbox" onchange = "nestedCheckbox_change(event)" id = "cb_abs" value = "1" name = "datatype" >
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< label for = "cb_abs" > Absorption< / label >
< / li >
< li >
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< input type = "checkbox" onchange = "nestedCheckbox_change(event)" id = "cb_fluo" value = "2" name = "datatype" >
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< label for = "fluo" > Fluorescence< / label >
< / ul >
< / li >
< / fieldset >
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< fieldset id = "excitationFilter" >
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< legend > Filters< / legend >
< ul class = "nestedCbList" style = "padding-left: 0em;" >
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< li >
< input type = "checkbox" onchange = "nestedCheckbox_change(event)" id = "cb_exType_All" > < / input >
< label for = "cb_exType_All" > All< / label >
< / li >
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< ul id = "cb_exTypeList" class = "nestedCbList" >
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< / ul >
< li id = "li_cb_unsafe" >
< input type = "checkbox" id = "cb_unsafe" name = "unsafe" >
< label for = "cb_unsafe" > Unsafe< / label >
< / li >
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< / fieldset >
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< fieldset >
< legend > %T1< / legend >
< input class = "range min" airia-label = "Minimum value" type = "number" id = "T1min" step = "0.01" onchange = "numberRangeChange(event)" min = "0" value = "0" >
< span > \(\leq \mathrm{\%T1} \leq\)< / span >
< input class = "range max" airia-label = "Maximum value" type = "number" id = "T1max" step = "0.01" onchange = "numberRangeChange(event)" max = "100" value = "100" >
< / fieldset >
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< input type = "submit" disabled = true value = "Load" > < / input >
< / form >
< form id = "form_ref" >
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< legend > Statistics< / legend >
< div >
< input type = "checkbox" id = "cb_combbasis" onchange = "reloadRef()" >
< label for = "cb_combbasis" > Combine basis sets< / label >
< / div >
< div >
< label for = "sel_ref" > Reference< / label >
< select id = "sel_ref" onchange = "reloadStat()" > < / select >
< / div >
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< / form >
2020-01-03 17:12:43 +01:00
< section id = "data" >
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< / section >
< section >
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< table id = "stat_table" class = "datatable" >
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< thead class = "sticky" >
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< th scope = "col" > Method< / th >
< th scope = "col" > Set< / th >
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< th scope = "col" > Count< / th >
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< th scope = "col" > Min< / th >
< th scope = "col" > Max< / th >
< th scope = "col" > MSE< / th >
< th scope = "col" > MAE< / th >
< th scope = "col" > Median< / th >
< th scope = "col" > Absolute Median< / th >
< th scope = "col" > RMS< / th >
< th scope = "col" > Variance< / th >
< th scope = "col" > Standard deviation< / th >
2019-09-29 15:58:34 +02:00
< / thead >
2019-10-09 17:53:10 +02:00
< tbody >
2019-09-28 15:23:25 +02:00
< / tbody >
2019-10-04 11:03:30 +02:00
< div id = "graph_div" > < / div >
2019-09-28 15:23:25 +02:00
< / table >
2019-10-09 20:10:48 +02:00
< / section >
2019-10-07 14:00:15 +02:00
{{< waitModal > }}