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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/form.css" / >
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< link rel = "stylesheet" type = "text/css" href = "/css/table.css" / >
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< link rel = "stylesheet" type = "text/css" href = "/css/color-emoji-font.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 = "/js/getSets.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 = "/js/DOICache.js" > < / script >
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< script src = "/js/nestedCheckbox.js" > < / 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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const LatexInline = ['\\(', '\\)']
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var allc = $("#AllowList>li:last-child")
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var description = null
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switch (Number(value)) {
case Number(excitationTypes.VALENCE):
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description = name.toLowerCase()
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break;
case Number(excitationTypes.RYDBERG):
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const word = name
description = word.charAt(0).toUpperCase() + word.substring(1).toLowerCase()
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break;
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case Number(excitationTypes.Single):
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description = name.toLowerCase()
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break;
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case Number(excitationTypes.Double):
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description = name.toLowerCase()
break;
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case Number(excitationTypes.Singulet):
description = name.toLowerCase()
break;
case Number(excitationTypes.Triplet):
description = name.toLowerCase()
break;
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default:
description = null;
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break;
}
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$("< li / > ").text(LatexInline[0] + value.LaTeX + LatexInline[1] + (description == null ? '' : ": " + description)).insertBefore(allc)
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$('< label / > ', { 'for': 'cb_' + name, text: LatexInline[0] + value.LaTeX + LatexInline[1] + (description == null ? '' : ": " + description) }).appendTo(cbli);
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cbextl.append(cbli);
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await MathJax.typesetPromise();
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delete (cbextl)
delete (allc)
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window.doiCache = new DOICache()
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$('#form_dat > fieldset > input[type=radio]').on('change', async function (event) {
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$("#Geom_th,#GSGeom_th,#ESGeom_th").each(function () {
$(this).attr("hidden", true)
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})
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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));
$("#Geom_th").attr("hidden", false)
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break;
case "fluo":
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proms = getFluoFilesName().map((f) => FluoDataFile.loadAsync(f));
$("#Geom_th").attr("hidden", false)
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break;
case "zpe":
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proms = getZPEFilesName().map((f) => ZPEDataFile.loadAsync(f));
$("#GSGeom_th,#ESGeom_th").each(function () {
$(this).attr("hidden", false)
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})
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break;
}
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window.dats = await Promise.all(proms)
processingIndicator.isActive = false
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reloadFileSelector()
await reloadSelect()
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})
}
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function reloadFileSelector() {
$("#customFiles_input").attr("value", "").attr("disabled", false)
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}
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async function reloadSelect() {
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radioval = $('#form_dat > fieldset > input[name=datatype]:checked').val();
const files = $("#customFiles_input")[0].files
for (file of [...files]) {
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switch (radioval) {
case "abs":
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var dat = await AbsDataFile.loadAsync(file)
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window.dats.push(dat)
break;
case "fluo":
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dat = await FluoDataFile.loadAsync(file)
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window.dats.push(dat)
break;
case "ZPE":
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dat = await ZPEDataFile.loadAsync(file)
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window.dats.push(dat)
break;
}
}
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$('#form_dat > fieldset > div > select,#sel_ref').each(function () {
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$(this).empty()
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})
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$('#form_dat > fieldset > div > select').each(async function () {
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const vals = uniq(window.dats.map((d) => { return d[$(this).attr("name")] }))
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var sets = await getSets()
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for (const val of vals) {
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var op = $("< option / > ", {
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value: JSON.stringify(val)
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})
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if ($(this).attr("name") == "DOI") {
if (sets.has(val.string)) {
str=sets.get(val.string)
if(val.IsSupporting){
str+=" (SI)"
}
}
else{
str=val.toString()
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}
$(op).text(str)
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}
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else {
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$(op).text(val.toString())
}
op.appendTo(this)
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}
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})
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$('#form_dat > input[type="submit"').prop('disabled', false);
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processingIndicator.isActive = false
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await reloadContent()
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}
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async function reloadStat() {
processingIndicator.isActive = true
var stb = $("#stat_table > tbody")
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$("#graph_div").empty()
$(stb).empty()
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var refstr = $("#sel_ref option:selected").val()
var sdatdic = new Map()
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for (const d of window.filtData) {
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const key = JSON.stringify([d.code, d.method.name, d.DOI.string])
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if (!(sdatdic.has(key))) {
sdatdic.set(key, new Map())
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}
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for (const exc of d.excitations) {
const key2 = JSON.stringify([d.molecule, exc.initial, exc.final])
const keydic = sdatdic.get(key)
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if ((!exc.isUnsafe || window.filterParams[0]) & & ((exc.type & window.filterParams[1])!==0)) {
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if (!(keydic.has(key2))) {
keydic.set(key2, [])
}
keydic.get(key2).push(exc.value)
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}
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}
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}
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var sdic = new Map()
for (const [key, sdat] of sdatdic) {
for (const [key2, exval] of sdat) {
if (!(sdic.has(key))) {
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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sdic.delete(refstr)
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var graphdat = []
for (const [keystr, vals] of sdic) {
row = $("< tr / > ")
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)
for (const [i,el] of key.entries()) {
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var td = $("< td / > ")
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if (i===1) {
var publi = doiCache.get(el, true)
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const sets = await getSets()
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if (sets.has(el)) {
var str=sets.get(el)
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$(td).append(str)
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}
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$("< a / > ", {
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href: new DOI(el).url,
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target: "_blank"
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}).html(publi.format('citation', {
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format: 'html',
lang: 'en-US'
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})).appendTo(td)
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}
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else {
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$(td).text(el)
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}
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$(row).append(td)
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}
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const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
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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)]) {
$("< td / > ").text(noNanPrecision(val, 3)).appendTo(row)
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}
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$(stb).append(row)
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var box = {
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x: noNanVals,
amean: ss.mean(avals).toFixed(3),
name: key[0].toString() + " MAD : " + ss.mean(avals).toPrecision(4),
type: 'box',
boxmean: 'sd'
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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)',
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,
},
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}
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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window.filterParams = [$("#cb_unsafe").prop("checked"), Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0)]
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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 = $(this).val()
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window.filtData = window.filtData.filter((d) => {
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if (typeof values == "undefined" || values == null) {
return false
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}
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return values.includes(JSON.stringify(d[prop]))
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})
})
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await window.doiCache.addRange(window.filtData.map((d) => d.DOI.string))
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$(sel_ref).empty()
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for (const el of uniq(window.filtData.map(d => [d.code, d.method.name, d.DOI.string]))) {
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op = $("< option / > ", {
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value: JSON.stringify(el)
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}).text(el[1])
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if (el[1].includes("TBE")) {
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$(sel_ref).prepend(op)
}
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else {
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$(sel_ref).append(op)
}
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}
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$(sel_ref).prop("selectedIndex", 0);
var data = $("#data")
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$(data).empty();
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if (window.filtData.length > 0) {
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var sets = await getSets()
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) {
if (!a.isCorrected & & b.isCorrected) {
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 / > ")
$("< thead / > ").append(head).appendTo(table)
var tbody = $("< tbody / > ").appendTo(table)
head.append(["Molecule", "Transition"].map(x => $("< th / > ").text(x)))
head.append(sortedMethods.map(x => $("< th / > ").text(x.toString())))
datadic = new Map()
for (const dat of paperdata) {
const key1 = dat.molecule;
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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if ((window.filterParams[1] & ex.type)!==0) {
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const key2 = JSON.stringify([ex.initial, ex.final, ex.type])
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)
var tr = $("< tr / > ")
var tdmol = $("< td / > ")
if (printmol) {
$(tdmol).text(molecule)
printmol = false
}
tr.append(tdmol)
$("< td / > ").text(String.raw`${LatexInline[0]}${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} (${ex[2].LaTeX}) ${LatexInline[1]}`).appendTo(tr)
var entries = Array.from(exdat.entries())
for (const method of sortedMethods) {
td = $("< td / > ")
kv = entries.find(x => {
return JSON.stringify(method) == x[0]
})
if (kv !== undefined) {
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const [val, unsafe] = kv[1]
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if (unsafe) {
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td.append($("< div / > ", { title: "unsafe value", style: "float: left; font-family: color-emoji;" }).text('⚠'))
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}
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if (unsafe & & !$("#cb_unsafe").is(':checked')) {
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td.append($("< s / > ").append(val))
}
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else {
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td.append(val)
}
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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 reloadStat()
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}
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async function submitdat(){
window.onbeforeunload = () => {return '';}
await reloadContent();
}
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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 >
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< li > Select a value type (Absorption, fluorescence or \(\Delta \text{ZPE}\))< / li >
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< 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 >
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< li > Publication< / li >
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< li > Allow:< / li >
< ul id = "AllowList" >
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< li > Unsafe< / li >
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< / ul >
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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 > 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 >
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< / fieldset >
< fieldset >
< div >
< label for = "customFiles_input" > Add custom data file< / label >
< input type = "file" multiple onchange = "reloadSelect()" id = "customFiles_input" disabled = true > < / input >
< / div >
< / fieldset >
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< fieldset class = "table" >
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< div >
< label for = "mol_select" > Molecule< / label >
< select multiple id = "mol_select" name = "molecule" > < / select >
< / div >
< div >
< label for = "method_select" > Method< / label >
< select multiple id = "method_select" name = "method" > < / select >
< / div >
< div >
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< label for = "DOI_select" > Publication< / label >
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< select multiple id = "DOI_select" name = "DOI" > < / select >
< / div >
< / 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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< input type = "submit" disabled = true value = "Load" > < / input >
< / form >
< form id = "form_ref" >
< label for = "sel_ref" > Reference< / label >
< select id = "sel_ref" onchange = "reloadStat()" > < / select >
< / form >
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< section id = "data" >
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< / section >
< section >
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< table id = "stat_table" class = "datatable" >
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< thead >
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< th > Method< / th >
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< th > Publication< / 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 >
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< tbody >
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< / tbody >
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< div id = "graph_div" > < / div >
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< / table >
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< / section >
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{{< waitModal > }}